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=79889
bylaska@archive.emsl.pnl.gov:chemdb2/59/5/nwchemarrows-2024-4-20-2-7-183957.out-613198-2024-4-19-19:32:54
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-183957/nwchemarrows-2024-4-20-2-7-183957.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183957
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-183957
######################### START NWCHEM INPUT DECK - NWJOB 183957 ########################
#
# NWChemJobId: 66231cf2fd4ff09f9b2abd26
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Apr 19 18:39:43 2024
# - adding tag osmiles:OC(=O)C(F)F:osmiles to input deck.
# Generating xyz data from appendfile.
#
# - pubchem_synonyms = ['DIFLUOROACETIC ACID', '381-73-7', '2,2-Difluoroacetic acid', 'Acetic acid, difluoro-', 'Difluoressigsaeure', 'ZQK1C95K3N', 'Acetic acid, 2,2-difluoro-', 'CHEBI:23716', '1,1-difluoroacetic acid', 'C2H2F2O2', 'EINECS 206-839-0', 'U
#
# - queue_number = 183957
# - mformula = C2F2H2O2
# - name = OC(=O)C(F)F
# - smiles = FC(C(=O)O)F
# - csmiles = FC(C(=O)O)F
# - InChI = InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
# - InChIKey = PBWZKZYHONABLN-UHFFFAOYSA-N
# - pubchem_cid = 9788
# - pubchem_smiles = C(C(=O)O)(F)F
# - pubchem_iupac = 2,2-difluoroacetic acid
# - pubchem_synonym0 = DIFLUOROACETIC ACID
# - 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
#
#
#
#
# O
#
#
#
#
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# H | _| F
# _/ \_
# \_ __/ \__ _
# \_ __/ \__ _/
# \_ _/ \_ _/
# \ __/ \__ __/
# \_ _/
# O \\_/
# / \
# / \
# / \
# | |
# / \
# / \
# / \
# / \
#
#
#
# F H
#
#
#
#
#
# argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
#
#
#
#============================== echo of input deck ==============================
#permanent_dir /home/bylaska/Projects/Work/RUNARROWS
#scratch_dir /home/bylaska/Projects/Work/RUNARROWS
#
########################## START NWCHEM INPUT DECK - NWJOB 103708 ########################
##
## NWChemJobId: 5ebfa1c649db983b6b81f467
##
## NWChem Input Generation (tnt_submit5) - The current time is Sat May 16 01:18:04 2020
## - adding tag osmiles:FC(C(=O)O)F:osmiles to input deck.
#
##
## - pubchem_synonyms = ['DIFLUOROACETIC ACID', '381-73-7', '2,2-Difluoroacetic acid', 'Acetic acid, difluoro-', 'Difluoressigsaeure', '1,1-difluoroacetic acid', 'UNII-ZQK1C95K3N', 'EINECS 206-839-0', 'Difluoroacetic acid, 98%', 'BRN 1098588', 'ZQK1C95K3
##
## - queue_number = 103708
## - mformula = C2F2H2O2
## - name = O=C(O)C(F)F
## - smiles = FC(C(=O)O)F
## - csmiles = FC(C(=O)O)F
## - InChI = InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
## - InChIKey = PBWZKZYHONABLN-UHFFFAOYSA-N
## - pubchem_cid = 9788
## - pubchem_smiles = C(C(=O)O)(F)F
## - pubchem_iupac = 2,2-difluoroacetic acid
## - pubchem_synonym0 = DIFLUOROACETIC ACID
## - 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
##
##
##
##
## O
##
##
##
##
## | |
## | |
## | |
## | |
## | |
## | |
## | |
## | |
## | |
## H | _| F
## _/ \_
## \_ __/ \__ _
## \_ __/ \__ _/
## \_ _/ \_ _/
## \ __/ \__ __/
## \_ _/
## O \\_/
## / \
## / \
## / \
## | |
## / \
## / \
## / \
## / \
##
##
##
## F H
##
##
##
##
##
#title "swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1"
##machinejob:Shirky
##vtag= osmiles:FC(C(=O)O)F:osmiles
#
#echo
#
#start dft-b3lyp-103708
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym
#F 1.79987 -1.04981 -0.48487
#C 2.53518 -0.04179 0.08018
#C 3.18740 0.80125 -1.00415
#O 3.90889 1.76928 -0.80822
#O 2.89518 0.35724 -2.25988
#F 1.66926 0.66399 0.85427
#H 3.30352 -0.49706 0.71004
#H 2.27244 -0.40353 -2.23096
#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 1.280000 2.096000 2.096000 1.576000 1.576000 1.280000 1.172000 1.172000
#end
#task dft energy ignore
#
#
#### Generating HOMO and LUMO Gaussian cube files ###
#dplot
# TITLE HOMO_Orbital
# vectors dft-b3lyp-103708.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 24
# gaussian
# output homo-restricted.cube
#end
#task dplot
#dplot
# TITLE LUMO_Orbital
# vectors dft-b3lyp-103708.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 25
# gaussian
# output lumo-restricted.cube
#end
#task dplot
#
#
#
########################## END NWCHEM INPUT DECK - NWJOB 103708 ########################
#================================================================================
#
#
#
#
#
#
# Northwest Computational Chemistry Package (NWChem) 6.8
# ------------------------------------------------------
#
#
# Environmental Molecular Sciences Laboratory
# Pacific Northwest National Laboratory
# Richland, WA 99352
#
# Copyright (c) 1994-2018
# 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 = arrow13
# program = /home/bylaska/bin/nwchem
# date = Sat May 16 01:27:03 2020
#
# compiled = Wed_Sep_25_18:16:05_2019
# source = /home/bylaska/nwchem-releases/nwchem
# nwchem branch = Development
# nwchem revision = N/A
# ga revision = 5.7.0
# use scalapack = F
# input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
# prefix = dft-b3lyp-103708.
# data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-103708.db
# status = startup
# nproc = 32
# time left = -1s
#
#
#
# Memory information
# ------------------
#
# heap = 62259198 doubles = 475.0 Mbytes
# stack = 62259195 doubles = 475.0 Mbytes
# global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
# total = 249036793 doubles = 1900.0 Mbytes
# verify = yes
# hardfail = no
#
#
# Directory information
# ---------------------
#
# 0 permanent = /home/bylaska/Projects/Work/RUNARROWS
# 0 scratch = /home/bylaska/Projects/Work/RUNARROWS
#
#
#
#
# NWChem Input Module
# -------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 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 F 9.0000 -0.81609187 -1.40805896 0.10439958
# 2 C 6.0000 -0.08078187 -0.40003896 0.66944958
# 3 C 6.0000 0.57143813 0.44300104 -0.41488042
# 4 O 8.0000 1.29292813 1.41103104 -0.21895042
# 5 O 8.0000 0.27921813 -0.00100896 -1.67061042
# 6 F 9.0000 -0.94670187 0.30574104 1.44353958
# 7 H 1.0000 0.68755813 -0.85530896 1.29930958
# 8 H 1.0000 -0.34352187 -0.76177896 -1.64169042
#
# Atomic Mass
# -----------
#
# F 18.998400
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 248.0739590678
#
# 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 1.36970
# 2 Stretch 2 3 1.52049
# 3 Stretch 2 6 1.35910
# 4 Stretch 2 7 1.09286
# 5 Stretch 3 4 1.22312
# 6 Stretch 3 5 1.36360
# 7 Stretch 5 8 0.98357
# 8 Bend 1 2 3 110.12864
# 9 Bend 1 2 6 105.96817
# 10 Bend 1 2 7 107.97531
# 11 Bend 2 3 4 125.28277
# 12 Bend 2 3 5 112.59835
# 13 Bend 3 2 6 113.05104
# 14 Bend 3 2 7 109.90217
# 15 Bend 3 5 8 111.12863
# 16 Bend 4 3 5 122.11607
# 17 Bend 6 2 7 109.63377
# 18 Torsion 1 2 3 4 -179.67509
# 19 Torsion 1 2 3 5 -0.27666
# 20 Torsion 2 3 5 8 3.05793
# 21 Torsion 4 3 2 6 62.00561
# 22 Torsion 4 3 2 7 -60.84251
# 23 Torsion 4 3 5 8 -177.52187
# 24 Torsion 5 3 2 6 -118.59597
# 25 Torsion 5 3 2 7 118.55592
#
#
# XYZ format geometry
# -------------------
# 8
# geometry
# F -0.81609187 -1.40805896 0.10439958
# C -0.08078187 -0.40003896 0.66944958
# C 0.57143813 0.44300104 -0.41488042
# O 1.29292813 1.41103104 -0.21895042
# O 0.27921813 -0.00100896 -1.67061042
# F -0.94670187 0.30574104 1.44353958
# H 0.68755813 -0.85530896 1.29930958
# H -0.34352187 -0.76177896 -1.64169042
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 C | 1 F | 2.58835 | 1.36970
# 3 C | 2 C | 2.87330 | 1.52049
# 4 O | 3 C | 2.31136 | 1.22312
# 5 O | 3 C | 2.57682 | 1.36360
# 6 F | 2 C | 2.56833 | 1.35910
# 7 H | 2 C | 2.06520 | 1.09286
# 8 H | 5 O | 1.85868 | 0.98357
# ------------------------------------------------------------------------------
# number of included internuclear distances: 7
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 1 F | 2 C | 3 C | 110.13
# 1 F | 2 C | 6 F | 105.97
# 1 F | 2 C | 7 H | 107.98
# 3 C | 2 C | 6 F | 113.05
# 3 C | 2 C | 7 H | 109.90
# 6 F | 2 C | 7 H | 109.63
# 2 C | 3 C | 4 O | 125.28
# 2 C | 3 C | 5 O | 112.60
# 4 O | 3 C | 5 O | 122.12
# 3 C | 5 O | 8 H | 111.13
# ------------------------------------------------------------------------------
# number of included internuclear angles: 10
# ==============================================================================
#
#
#
# library name resolved from: .nwchemrc
# 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=C2F2H2O2 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
#
# 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 F 9.0000 -0.81609187 -1.40805896 0.10439958
# 2 C 6.0000 -0.08078187 -0.40003896 0.66944958
# 3 C 6.0000 0.57143813 0.44300104 -0.41488042
# 4 O 8.0000 1.29292813 1.41103104 -0.21895042
# 5 O 8.0000 0.27921813 -0.00100896 -1.67061042
# 6 F 9.0000 -0.94670187 0.30574104 1.44353958
# 7 H 1.0000 0.68755813 -0.85530896 1.29930958
# 8 H 1.0000 -0.34352187 -0.76177896 -1.64169042
#
# Atomic Mass
# -----------
#
# F 18.998400
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 248.0739590678
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0000000000 -0.0000000000 -0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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: -424.70919017
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -426.785208
# 1-e energy = -1080.071641
# 2-e energy = 405.212474
# HOMO = -0.352628
# LUMO = -0.005654
#
# Time after variat. SCF: 2.1
# Time prior to 1st pass: 2.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.4351393068 -6.76D+02 9.71D-03 3.07D+00 5.8
# d= 0,ls=0.0,diis 2 -426.7393469272 6.96D-01 7.30D-03 1.05D+01 9.5
# d= 0,ls=0.0,diis 3 -427.6573998073 -9.18D-01 2.26D-03 4.53D-01 13.1
# d= 0,ls=0.0,diis 4 -427.6718376310 -1.44D-02 1.13D-03 2.95D-01 16.7
# d= 0,ls=0.0,diis 5 -427.6970453907 -2.52D-02 1.93D-04 6.35D-03 20.8
# Resetting Diis
# d= 0,ls=0.0,diis 6 -427.6975189977 -4.74D-04 6.08D-05 3.85D-04 24.8
# d= 0,ls=0.0,diis 7 -427.6975482859 -2.93D-05 3.95D-05 6.86D-05 28.7
# d= 0,ls=0.0,diis 8 -427.6975389721 9.31D-06 2.49D-05 1.92D-04 32.6
# d= 0,ls=0.0,diis 9 -427.6975532420 -1.43D-05 3.91D-06 3.03D-06 36.6
# d= 0,ls=0.0,diis 10 -427.6975534717 -2.30D-07 1.01D-06 1.91D-07 40.5
#
#
# Total DFT energy = -427.697553471712
# One electron energy = -1081.665455595674
# Coulomb energy = 455.562155054796
# Exchange-Corr. energy = -49.668211998613
# Nuclear repulsion energy = 248.073959067779
#
# Numeric. integr. density = 47.999997909408
#
# Total iterative time = 38.4s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474818D+01
# MO Center= -8.2D-01, -1.4D+00, 1.0D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548711 1 F s 2 0.466942 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473629D+01
# MO Center= -9.5D-01, 3.1D-01, 1.4D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548704 6 F s 147 0.467001 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921265D+01
# MO Center= 2.8D-01, -1.1D-03, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552676 5 O s 118 0.463424 5 O s
# 126 0.032279 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.916114D+01
# MO Center= 1.3D+00, 1.4D+00, -2.2D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552664 4 O s 89 0.463465 4 O s
# 97 0.037226 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038937D+01
# MO Center= -8.1D-02, -4.0D-01, 6.7D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565412 2 C s 31 0.453228 2 C s
# 39 0.083995 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.035496D+01
# MO Center= 5.7D-01, 4.4D-01, -4.1D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565276 3 C s 60 0.453273 3 C s
# 68 0.076258 3 C s 64 0.027017 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.308285D+00
# MO Center= -7.4D-01, -6.9D-01, 6.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.421542 1 F s 151 0.329859 6 F s
# 10 0.314479 1 F s 155 0.242029 6 F s
# 35 0.158471 2 C s 2 -0.140953 1 F s
# 147 -0.110181 6 F s 1 -0.091759 1 F s
# 146 -0.071735 6 F s 31 -0.066563 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.246850D+00
# MO Center= -8.0D-01, -3.7D-01, 8.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.458870 6 F s 6 -0.371116 1 F s
# 155 0.312481 6 F s 10 -0.255578 1 F s
# 147 -0.150922 6 F s 2 0.122177 1 F s
# 146 -0.098213 6 F s 1 0.079470 1 F s
# 37 0.062689 2 C py 38 0.050996 2 C pz
#
# Vector 9 Occ=2.000000D+00 E=-1.132756D+00
# MO Center= 4.9D-01, 3.1D-01, -1.0D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.421573 5 O s 126 0.252640 5 O s
# 93 0.247552 4 O s 64 0.228942 3 C s
# 118 -0.140882 5 O s 97 0.135623 4 O s
# 60 -0.095358 3 C s 68 0.093655 3 C s
# 117 -0.091371 5 O s 89 -0.083635 4 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.056067D+00
# MO Center= 8.0D-01, 7.5D-01, -6.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.422941 4 O s 122 -0.312858 5 O s
# 97 0.281113 4 O s 126 -0.189697 5 O s
# 89 -0.143803 4 O s 118 0.104139 5 O s
# 64 0.100257 3 C s 66 0.097121 3 C py
# 88 -0.093333 4 O s 62 0.081394 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.868414D-01
# MO Center= -5.9D-02, -3.0D-01, 3.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.427852 2 C s 64 0.190700 3 C s
# 6 -0.163747 1 F s 151 -0.160012 6 F s
# 10 -0.151803 1 F s 155 -0.143924 6 F s
# 31 -0.138442 2 C s 43 -0.117750 2 C s
# 93 -0.117020 4 O s 122 -0.100219 5 O s
#
# Vector 12 Occ=2.000000D+00 E=-6.580448D-01
# MO Center= 8.1D-02, -7.0D-02, -6.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.288943 3 C s 125 0.167246 5 O pz
# 124 0.153821 5 O py 93 -0.148507 4 O s
# 97 -0.142337 4 O s 35 -0.128431 2 C s
# 186 -0.120491 8 H s 123 0.114778 5 O px
# 129 0.115185 5 O pz 121 0.113955 5 O pz
#
# Vector 13 Occ=2.000000D+00 E=-6.317759D-01
# MO Center= -1.3D-01, -3.0D-01, -2.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.187465 1 F pz 67 -0.167730 3 C pz
# 13 0.157110 1 F pz 124 0.148476 5 O py
# 5 0.130459 1 F pz 37 -0.130670 2 C py
# 153 -0.130185 6 F py 186 -0.119133 8 H s
# 63 -0.117699 3 C pz 123 0.117760 5 O px
#
# Vector 14 Occ=2.000000D+00 E=-6.048183D-01
# MO Center= -2.9D-01, -5.4D-01, 7.5D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.212452 2 C px 8 0.208604 1 F py
# 154 -0.195523 6 F pz 12 0.173479 1 F py
# 158 -0.158168 6 F pz 39 -0.151219 2 C s
# 4 0.144905 1 F py 32 -0.143802 2 C px
# 150 -0.135689 6 F pz 176 -0.132813 7 H s
#
# Vector 15 Occ=2.000000D+00 E=-5.965804D-01
# MO Center= -7.3D-01, -4.7D-01, 7.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 -0.219578 6 F px 7 0.202290 1 F px
# 8 0.174091 1 F py 37 -0.165974 2 C py
# 156 -0.166120 6 F px 11 0.156893 1 F px
# 148 -0.151285 6 F px 38 -0.147868 2 C pz
# 155 0.142612 6 F s 3 0.139593 1 F px
#
# Vector 16 Occ=2.000000D+00 E=-4.976212D-01
# MO Center= 3.3D-01, 3.5D-01, -4.5D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.226274 4 O s 9 -0.203615 1 F pz
# 93 0.198660 4 O s 95 0.189057 4 O py
# 13 -0.176962 1 F pz 152 0.159466 6 F px
# 64 -0.144320 3 C s 5 -0.142440 1 F pz
# 94 0.139132 4 O px 91 0.135031 4 O py
#
# Vector 17 Occ=2.000000D+00 E=-4.866724D-01
# MO Center= -4.6D-01, -1.4D-01, 3.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.244028 6 F py 157 0.204748 6 F py
# 7 0.202007 1 F px 11 0.170862 1 F px
# 149 0.170257 6 F py 3 0.140012 1 F px
# 154 -0.139105 6 F pz 158 -0.121956 6 F pz
# 124 0.111471 5 O py 125 -0.097346 5 O pz
#
# Vector 18 Occ=2.000000D+00 E=-4.735059D-01
# MO Center= 9.8D-02, 1.4D-01, 2.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.204822 1 F pz 13 0.183677 1 F pz
# 97 0.173567 4 O s 95 0.158022 4 O py
# 66 -0.152823 3 C py 94 0.151210 4 O px
# 93 0.149843 4 O s 5 0.144141 1 F pz
# 152 -0.141385 6 F px 7 -0.135102 1 F px
#
# Vector 19 Occ=2.000000D+00 E=-4.681775D-01
# MO Center= 2.4D-01, 2.7D-01, -4.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.222340 5 O px 65 0.188403 3 C px
# 127 0.186229 5 O px 154 -0.186902 6 F pz
# 158 -0.164532 6 F pz 119 0.152014 5 O px
# 150 -0.129698 6 F pz 61 0.126007 3 C px
# 95 -0.126002 4 O py 94 0.114257 4 O px
#
# Vector 20 Occ=2.000000D+00 E=-4.564933D-01
# MO Center= -5.4D-01, -4.8D-01, 2.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.238603 1 F py 153 0.212301 6 F py
# 12 0.209890 1 F py 7 -0.203040 1 F px
# 11 -0.185904 1 F px 157 0.186039 6 F py
# 4 0.165849 1 F py 149 0.147404 6 F py
# 3 -0.142736 1 F px 154 0.124604 6 F pz
#
# Vector 21 Occ=2.000000D+00 E=-4.356062D-01
# MO Center= -2.9D-01, -2.1D-01, 6.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.229024 6 F px 9 0.224317 1 F pz
# 156 0.203991 6 F px 13 0.201295 1 F pz
# 124 -0.170525 5 O py 148 0.159679 6 F px
# 5 0.156461 1 F pz 125 0.153574 5 O pz
# 128 -0.128064 5 O py 126 -0.124738 5 O s
#
# Vector 22 Occ=2.000000D+00 E=-4.047415D-01
# MO Center= 7.1D-02, 8.5D-02, 1.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.178277 6 F py 154 -0.169600 6 F pz
# 157 0.161167 6 F py 96 -0.160130 4 O pz
# 125 0.150644 5 O pz 126 -0.150758 5 O s
# 158 -0.150916 6 F pz 176 0.150826 7 H s
# 100 -0.135625 4 O pz 67 -0.131627 3 C pz
#
# Vector 23 Occ=2.000000D+00 E=-3.576667D-01
# MO Center= 7.5D-01, 6.5D-01, -8.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 0.245033 4 O px 123 -0.243276 5 O px
# 127 -0.219154 5 O px 98 0.204444 4 O px
# 124 0.198950 5 O py 95 -0.181675 4 O py
# 128 0.180666 5 O py 90 0.166708 4 O px
# 119 -0.166070 5 O px 99 -0.152814 4 O py
#
# Vector 24 Occ=2.000000D+00 E=-3.207739D-01
# MO Center= 9.4D-01, 9.7D-01, -2.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.376215 4 O pz 100 0.329518 4 O pz
# 92 0.260292 4 O pz 125 0.138082 5 O pz
# 86 0.112616 3 C dyz 38 0.104310 2 C pz
# 129 0.103366 5 O pz 121 0.094376 5 O pz
# 35 -0.093860 2 C s 84 0.085988 3 C dxz
#
# Vector 25 Occ=0.000000D+00 E=-6.487289D-02
# MO Center= 5.3D-01, 4.3D-01, -1.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 0.400946 3 C px 43 0.396252 2 C s
# 178 -0.392354 7 H s 177 -0.273680 7 H s
# 65 0.269042 3 C px 70 -0.237337 3 C py
# 44 0.230050 2 C px 98 -0.216753 4 O px
# 66 -0.202928 3 C py 94 -0.196974 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.206882D-02
# MO Center= -9.1D-02, -1.3D+00, -9.2D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.477441 2 C s 178 -1.155407 7 H s
# 188 -1.033522 8 H s 44 0.445599 2 C px
# 72 -0.425135 3 C s 75 -0.267417 3 C pz
# 126 0.221982 5 O s 177 -0.214127 7 H s
# 187 -0.207748 8 H s 130 0.206414 5 O s
#
# Vector 27 Occ=0.000000D+00 E= 3.543561D-03
# MO Center= 9.1D-01, -1.3D+00, 8.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 -2.896396 7 H s 43 2.873221 2 C s
# 188 1.106996 8 H s 72 -0.845537 3 C s
# 39 0.547750 2 C s 44 0.548722 2 C px
# 177 -0.479804 7 H s 46 0.367561 2 C pz
# 14 -0.337347 1 F s 187 0.332324 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 2.914413D-02
# MO Center= 4.3D-01, 2.9D-01, 3.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.673440 2 C s 45 1.399430 2 C py
# 101 -1.216611 4 O s 72 -1.122891 3 C s
# 73 0.749216 3 C px 68 0.730237 3 C s
# 74 0.724099 3 C py 14 0.615901 1 F s
# 75 -0.576801 3 C pz 188 0.510666 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 3.638076D-02
# MO Center= -4.9D-01, -5.3D-01, 1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.335388 2 C s 72 -2.113488 3 C s
# 39 -1.708292 2 C s 44 1.494506 2 C px
# 46 -1.106103 2 C pz 159 1.019142 6 F s
# 75 -0.971818 3 C pz 68 0.731362 3 C s
# 130 -0.503444 5 O s 73 0.482469 3 C px
#
# Vector 30 Occ=0.000000D+00 E= 5.886418D-02
# MO Center= -1.6D-01, 1.5D-01, -8.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.286557 2 C s 188 -2.217755 8 H s
# 72 2.108488 3 C s 101 -1.538547 4 O s
# 68 1.060117 3 C s 75 -0.959690 3 C pz
# 46 -0.928963 2 C pz 130 -0.885947 5 O s
# 14 -0.829711 1 F s 178 -0.807185 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 7.750442D-02
# MO Center= 2.1D-01, 7.2D-02, -3.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 -2.567894 3 C px 72 2.408292 3 C s
# 46 2.088170 2 C pz 75 -1.819962 3 C pz
# 44 1.783835 2 C px 130 -1.582385 5 O s
# 43 -1.396654 2 C s 39 -1.260166 2 C s
# 68 1.147598 3 C s 101 0.959673 4 O s
#
# Vector 32 Occ=0.000000D+00 E= 8.144105D-02
# MO Center= 5.3D-01, 3.4D-01, -6.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.476602 2 C s 75 -2.209227 3 C pz
# 73 1.756185 3 C px 46 1.497216 2 C pz
# 178 -1.230992 7 H s 72 -1.056810 3 C s
# 68 0.815971 3 C s 187 -0.810030 8 H s
# 74 0.756846 3 C py 45 -0.626965 2 C py
#
# Vector 33 Occ=0.000000D+00 E= 8.754430D-02
# MO Center= 5.8D-01, 2.4D-01, -3.0D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.918199 3 C s 43 -5.884184 2 C s
# 74 -4.660694 3 C py 130 -2.664995 5 O s
# 46 2.223215 2 C pz 188 -1.676904 8 H s
# 73 -1.288803 3 C px 44 -1.268458 2 C px
# 101 0.902084 4 O s 45 0.837477 2 C py
#
# Vector 34 Occ=0.000000D+00 E= 9.919034D-02
# MO Center= 3.8D-01, -3.3D-01, 8.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.564960 7 H s 72 -4.298061 3 C s
# 43 -3.417721 2 C s 46 -2.980343 2 C pz
# 75 -2.100997 3 C pz 44 -1.971966 2 C px
# 45 1.877726 2 C py 101 1.871171 4 O s
# 39 -1.390411 2 C s 177 1.170398 7 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.082241D-01
# MO Center= 6.3D-01, -6.0D-01, 6.8D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.108973 3 C s 178 -3.660391 7 H s
# 45 -2.296049 2 C py 43 2.223518 2 C s
# 73 -1.616553 3 C px 68 -1.525480 3 C s
# 44 1.263667 2 C px 130 -1.243931 5 O s
# 46 1.025226 2 C pz 188 -0.907589 8 H s
#
# Vector 36 Occ=0.000000D+00 E= 1.213565D-01
# MO Center= -1.9D-01, -1.0D+00, -1.4D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.159458 3 C s 43 -4.096247 2 C s
# 178 -3.007070 7 H s 75 2.650151 3 C pz
# 187 -2.614093 8 H s 188 2.527354 8 H s
# 46 2.054024 2 C pz 45 -1.467187 2 C py
# 130 1.324328 5 O s 74 -0.835588 3 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.270873D-01
# MO Center= 2.3D-01, 3.7D-03, 2.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.163125 2 C s 72 -31.815991 3 C s
# 75 -7.407010 3 C pz 46 -6.520213 2 C pz
# 45 5.430140 2 C py 74 4.784495 3 C py
# 44 4.148348 2 C px 73 4.020076 3 C px
# 14 -1.768817 1 F s 159 -1.679584 6 F s
#
# Vector 38 Occ=0.000000D+00 E= 1.424593D-01
# MO Center= 2.1D-01, -5.7D-01, 4.9D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.360555 2 C s 43 3.004581 2 C s
# 177 -2.703660 7 H s 44 1.867953 2 C px
# 72 -1.354483 3 C s 73 -1.078931 3 C px
# 159 -0.888762 6 F s 75 -0.806616 3 C pz
# 42 0.647341 2 C pz 131 0.543998 5 O px
#
# Vector 39 Occ=0.000000D+00 E= 1.716635D-01
# MO Center= -3.2D-02, -2.3D-01, 6.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.951648 2 C s 72 -7.277359 3 C s
# 39 2.522347 2 C s 75 -2.054398 3 C pz
# 177 -1.677940 7 H s 68 -1.663186 3 C s
# 44 1.307595 2 C px 45 1.268851 2 C py
# 40 1.133599 2 C px 74 1.115185 3 C py
#
# Vector 40 Occ=0.000000D+00 E= 1.903151D-01
# MO Center= -5.5D-02, 8.4D-02, -5.9D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.156247 3 C s 43 -10.366538 2 C s
# 68 -4.881797 3 C s 46 4.110755 2 C pz
# 39 3.050685 2 C s 74 -2.281808 3 C py
# 45 -2.001158 2 C py 73 -1.969823 3 C px
# 178 -1.957962 7 H s 75 1.582721 3 C pz
#
# Vector 41 Occ=0.000000D+00 E= 2.032534D-01
# MO Center= 1.2D-01, 7.0D-02, -4.6D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.328621 3 C s 43 -8.968588 2 C s
# 130 -2.902822 5 O s 75 2.226954 3 C pz
# 101 -2.191133 4 O s 133 -2.149088 5 O pz
# 45 -2.134617 2 C py 68 2.037928 3 C s
# 39 1.790857 2 C s 41 1.540058 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 2.057903D-01
# MO Center= 3.0D-01, 9.6D-02, -5.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.452323 2 C s 72 -11.324464 3 C s
# 46 -2.415730 2 C pz 177 -2.386982 7 H s
# 101 2.371715 4 O s 39 2.207885 2 C s
# 44 2.099250 2 C px 75 -2.057923 3 C pz
# 74 1.493972 3 C py 133 -1.283813 5 O pz
#
# Vector 43 Occ=0.000000D+00 E= 2.187341D-01
# MO Center= 4.5D-01, 5.9D-01, -3.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.260838 2 C s 72 -7.512091 3 C s
# 68 2.562931 3 C s 44 2.366661 2 C px
# 177 -2.264948 7 H s 75 -2.145595 3 C pz
# 130 2.048211 5 O s 178 -1.893109 7 H s
# 101 -1.882418 4 O s 187 -1.702585 8 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.339766D-01
# MO Center= -1.5D-01, 3.3D-01, 3.9D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.391631 2 C s 130 -2.250719 5 O s
# 159 -2.180514 6 F s 72 1.346238 3 C s
# 187 1.312419 8 H s 35 -1.273549 2 C s
# 75 1.260039 3 C pz 160 -1.232788 6 F px
# 178 -1.162976 7 H s 40 -1.072104 2 C px
#
# Vector 45 Occ=0.000000D+00 E= 2.641572D-01
# MO Center= 5.6D-01, 6.0D-01, -3.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.553862 2 C s 73 -2.104622 3 C px
# 102 1.856743 4 O px 130 1.078417 5 O s
# 159 -1.076789 6 F s 16 -1.016945 1 F py
# 14 -0.841043 1 F s 74 0.806365 3 C py
# 132 -0.806624 5 O py 131 0.774231 5 O px
#
# Vector 46 Occ=0.000000D+00 E= 2.697007D-01
# MO Center= -5.7D-02, -3.4D-01, -7.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.850465 2 C s 43 6.004855 2 C s
# 14 -3.671507 1 F s 101 -2.579183 4 O s
# 75 -2.260791 3 C pz 132 -2.102951 5 O py
# 187 -2.112175 8 H s 16 -1.967906 1 F py
# 188 -1.902744 8 H s 131 -1.791393 5 O px
#
# Vector 47 Occ=0.000000D+00 E= 2.758682D-01
# MO Center= 2.8D-01, 6.9D-01, -4.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.164541 2 C s 43 -5.279109 2 C s
# 74 -2.710488 3 C py 72 2.549796 3 C s
# 130 2.175998 5 O s 14 -2.125824 1 F s
# 101 1.936642 4 O s 159 -1.553391 6 F s
# 44 -1.378056 2 C px 35 -1.362703 2 C s
#
# Vector 48 Occ=0.000000D+00 E= 2.847071D-01
# MO Center= 4.9D-01, 4.1D-01, -8.8D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.468472 3 C s 43 -15.440486 2 C s
# 74 -5.318343 3 C py 68 4.684559 3 C s
# 130 -4.660394 5 O s 75 4.497062 3 C pz
# 73 -3.491663 3 C px 46 2.981892 2 C pz
# 187 2.921294 8 H s 101 -2.775515 4 O s
#
# Vector 49 Occ=0.000000D+00 E= 2.941048D-01
# MO Center= -2.2D-01, 2.2D-01, 5.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 44 2.541236 2 C px 73 -2.298384 3 C px
# 75 1.808054 3 C pz 160 -1.358530 6 F px
# 39 1.341778 2 C s 178 -1.335773 7 H s
# 177 -1.230208 7 H s 101 1.173767 4 O s
# 161 -1.166765 6 F py 104 -1.088001 4 O pz
#
# Vector 50 Occ=0.000000D+00 E= 3.022507D-01
# MO Center= 6.3D-01, 7.2D-01, -6.6D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.807132 3 C s 43 -4.858032 2 C s
# 101 -4.453301 4 O s 187 3.438185 8 H s
# 130 -3.131510 5 O s 132 2.668816 5 O py
# 131 1.959234 5 O px 68 1.732669 3 C s
# 104 1.729577 4 O pz 159 -1.115990 6 F s
#
# Vector 51 Occ=0.000000D+00 E= 3.091865D-01
# MO Center= 4.9D-01, 4.3D-01, -6.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.981662 5 O s 72 -7.350386 3 C s
# 68 -4.854762 3 C s 187 -3.911684 8 H s
# 75 3.236313 3 C pz 73 3.111212 3 C px
# 74 2.728562 3 C py 43 1.810610 2 C s
# 46 -1.816539 2 C pz 188 1.784518 8 H s
#
# Vector 52 Occ=0.000000D+00 E= 3.234668D-01
# MO Center= -4.0D-01, -5.0D-01, 3.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.103451 2 C s 45 -2.243824 2 C py
# 101 -2.204334 4 O s 75 1.972957 3 C pz
# 46 -1.942699 2 C pz 74 1.836371 3 C py
# 14 -1.823219 1 F s 16 1.561784 1 F py
# 162 1.471968 6 F pz 131 1.343937 5 O px
#
# Vector 53 Occ=0.000000D+00 E= 3.348491D-01
# MO Center= -4.4D-01, 7.0D-02, 1.4D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.506664 5 O s 39 3.206107 2 C s
# 74 2.747951 3 C py 187 -2.540320 8 H s
# 72 -2.453865 3 C s 178 -2.425440 7 H s
# 43 2.247156 2 C s 45 -2.209089 2 C py
# 133 1.908454 5 O pz 44 1.867787 2 C px
#
# Vector 54 Occ=0.000000D+00 E= 3.434501D-01
# MO Center= -6.8D-01, -1.1D+00, 4.1D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 2.847581 8 H s 17 2.530241 1 F pz
# 39 2.411529 2 C s 45 1.961866 2 C py
# 43 -1.844552 2 C s 130 -1.597080 5 O s
# 159 -1.589365 6 F s 178 1.368263 7 H s
# 74 -1.343395 3 C py 73 -1.334782 3 C px
#
# Vector 55 Occ=0.000000D+00 E= 3.551266D-01
# MO Center= 2.3D-01, -5.8D-02, 1.2D+00, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.248499 3 C s 178 -6.582997 7 H s
# 46 4.780665 2 C pz 101 -4.486894 4 O s
# 130 -4.438999 5 O s 68 4.041434 3 C s
# 177 -3.284003 7 H s 159 -2.902772 6 F s
# 75 2.310295 3 C pz 187 2.320761 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 3.666060D-01
# MO Center= -4.6D-01, 2.2D-01, 7.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.384711 2 C s 72 -18.600826 3 C s
# 159 -6.130086 6 F s 68 -5.634927 3 C s
# 39 5.024927 2 C s 75 -4.241093 3 C pz
# 101 3.181873 4 O s 46 -3.062336 2 C pz
# 45 3.009603 2 C py 73 2.840805 3 C px
#
# Vector 57 Occ=0.000000D+00 E= 3.970514D-01
# MO Center= -3.5D-01, -4.9D-01, -3.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.644756 2 C s 72 -10.401416 3 C s
# 14 -6.515084 1 F s 68 -5.977163 3 C s
# 187 3.175314 8 H s 130 2.826411 5 O s
# 39 2.805656 2 C s 75 -2.248979 3 C pz
# 133 2.227227 5 O pz 16 -1.981309 1 F py
#
# Vector 58 Occ=0.000000D+00 E= 4.165640D-01
# MO Center= 3.8D-01, 4.6D-01, 3.9D-03, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.391530 3 C s 101 -6.305262 4 O s
# 43 4.723681 2 C s 72 -3.855982 3 C s
# 14 -3.316461 1 F s 39 -3.127831 2 C s
# 159 3.046468 6 F s 70 2.085580 3 C py
# 41 -1.999662 2 C py 64 -1.907784 3 C s
#
# Vector 59 Occ=0.000000D+00 E= 4.603498D-01
# MO Center= 3.6D-01, -7.1D-01, 8.2D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.100735 2 C s 43 6.317844 2 C s
# 177 -4.978047 7 H s 130 -4.467455 5 O s
# 187 3.859646 8 H s 35 -3.801405 2 C s
# 14 -3.662963 1 F s 56 -2.058939 2 C dyy
# 44 2.023559 2 C px 58 -1.889043 2 C dzz
#
# Vector 60 Occ=0.000000D+00 E= 4.760578D-01
# MO Center= -2.6D-01, -7.6D-01, -9.6D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 5.773382 8 H s 130 -2.215776 5 O s
# 41 -1.870303 2 C py 132 1.832474 5 O py
# 39 -1.727788 2 C s 131 1.592006 5 O px
# 10 -1.478679 1 F s 186 -1.469536 8 H s
# 71 1.362886 3 C pz 68 1.089139 3 C s
#
# Vector 61 Occ=0.000000D+00 E= 5.095558D-01
# MO Center= 6.1D-01, -2.9D-01, -1.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.769381 3 C s 130 -6.510744 5 O s
# 187 4.960757 8 H s 43 -4.291727 2 C s
# 64 -4.259450 3 C s 39 -2.697017 2 C s
# 72 2.568774 3 C s 82 -2.255502 3 C dxx
# 87 -2.201304 3 C dzz 85 -2.148935 3 C dyy
#
# Vector 62 Occ=0.000000D+00 E= 5.157068D-01
# MO Center= 8.2D-02, -8.8D-02, 6.4D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.191096 2 C s 72 -15.693474 3 C s
# 68 11.787751 3 C s 40 -4.128881 2 C px
# 14 -3.951372 1 F s 75 -3.601133 3 C pz
# 159 -3.486041 6 F s 46 -3.382009 2 C pz
# 64 -2.774580 3 C s 45 2.537845 2 C py
#
# Vector 63 Occ=0.000000D+00 E= 5.602351D-01
# MO Center= 4.9D-02, -3.1D-01, 3.1D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.880557 2 C s 72 -8.617891 3 C s
# 68 -6.923357 3 C s 159 4.439904 6 F s
# 41 -4.294264 2 C py 130 3.968048 5 O s
# 14 -3.901113 1 F s 101 2.813151 4 O s
# 187 -2.636929 8 H s 42 -2.464134 2 C pz
#
# Vector 64 Occ=0.000000D+00 E= 5.703300D-01
# MO Center= 2.5D-01, -3.1D-02, 2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.683018 2 C s 72 -4.469166 3 C s
# 42 4.003795 2 C pz 39 3.354023 2 C s
# 177 -2.937039 7 H s 130 2.705237 5 O s
# 70 -2.397172 3 C py 187 -2.359553 8 H s
# 41 -1.819299 2 C py 101 1.376353 4 O s
#
# Vector 65 Occ=0.000000D+00 E= 5.867455D-01
# MO Center= 8.3D-02, -1.2D-03, 6.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.736654 3 C s 42 4.880058 2 C pz
# 43 4.714960 2 C s 177 -3.716633 7 H s
# 159 -3.361966 6 F s 69 -2.703434 3 C px
# 130 -2.342046 5 O s 41 -1.936643 2 C py
# 39 1.668862 2 C s 64 -1.512696 3 C s
#
# Vector 66 Occ=0.000000D+00 E= 6.314507D-01
# MO Center= 3.5D-01, -1.2D-01, -3.8D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 18.773439 2 C s 68 -14.208880 3 C s
# 130 6.457658 5 O s 14 -6.059721 1 F s
# 35 -5.717457 2 C s 71 3.932988 3 C pz
# 64 3.517764 3 C s 53 -3.120722 2 C dxx
# 58 -3.111769 2 C dzz 56 -2.939713 2 C dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.503617D-01
# MO Center= 6.7D-01, 6.2D-01, -9.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.371151 3 C s 101 -6.479960 4 O s
# 70 4.223141 3 C py 130 4.242018 5 O s
# 71 3.877856 3 C pz 39 -3.723685 2 C s
# 97 -3.524216 4 O s 69 2.707985 3 C px
# 126 2.668121 5 O s 64 -2.316020 3 C s
#
# Vector 68 Occ=0.000000D+00 E= 6.549536D-01
# MO Center= 2.2D-01, -1.5D-01, 2.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 18.208664 2 C s 72 6.106866 3 C s
# 71 -5.069650 3 C pz 130 -4.927144 5 O s
# 35 -4.089436 2 C s 40 2.946057 2 C px
# 159 -2.561710 6 F s 53 -2.275352 2 C dxx
# 177 -2.118231 7 H s 58 -2.076052 2 C dzz
#
# Vector 69 Occ=0.000000D+00 E= 6.923598D-01
# MO Center= -2.3D-02, 7.1D-02, -2.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 21.128946 2 C s 14 -5.053382 1 F s
# 35 -4.822607 2 C s 71 -4.355955 3 C pz
# 68 -3.384103 3 C s 42 -3.103746 2 C pz
# 69 2.790775 3 C px 70 2.748809 3 C py
# 56 -2.517508 2 C dyy 58 -2.411870 2 C dzz
#
# Vector 70 Occ=0.000000D+00 E= 7.345884D-01
# MO Center= -2.6D-01, -2.8D-01, -6.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.979618 2 C s 159 -4.322272 6 F s
# 40 -3.362053 2 C px 35 -3.215295 2 C s
# 14 -2.633463 1 F s 69 2.281635 3 C px
# 101 -2.192654 4 O s 53 -1.896587 2 C dxx
# 72 1.842895 3 C s 41 1.775886 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 7.955325D-01
# MO Center= 6.6D-02, -2.2D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.982230 2 C s 72 -5.211862 3 C s
# 14 -4.717042 1 F s 39 4.162986 2 C s
# 70 4.143353 3 C py 101 -3.264894 4 O s
# 69 2.978003 3 C px 42 -2.688903 2 C pz
# 97 -2.570330 4 O s 130 2.226784 5 O s
#
# Vector 72 Occ=0.000000D+00 E= 8.388348D-01
# MO Center= 8.7D-02, -1.3D-02, 1.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.629879 2 C s 43 3.796625 2 C s
# 159 -3.645993 6 F s 40 -2.887912 2 C px
# 35 -2.741611 2 C s 14 -2.352736 1 F s
# 72 -2.304574 3 C s 56 -1.574180 2 C dyy
# 68 -1.568608 3 C s 58 -1.458089 2 C dzz
#
# Vector 73 Occ=0.000000D+00 E= 9.210101D-01
# MO Center= 3.4D-01, -1.8D-01, 1.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 -4.391604 4 O s 70 4.282277 3 C py
# 42 -3.573174 2 C pz 130 3.495648 5 O s
# 69 3.198190 3 C px 71 3.183093 3 C pz
# 68 -2.867106 3 C s 97 -2.282931 4 O s
# 41 -1.984092 2 C py 14 -1.968831 1 F s
#
# Vector 74 Occ=0.000000D+00 E= 9.511980D-01
# MO Center= 2.6D-01, -1.3D-01, -4.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 8.274203 5 O s 72 -6.696508 3 C s
# 68 -6.483851 3 C s 126 -3.877121 5 O s
# 43 3.340525 2 C s 71 2.583049 3 C pz
# 187 -2.568635 8 H s 97 -2.460455 4 O s
# 186 2.147886 8 H s 64 1.941721 3 C s
#
# Vector 75 Occ=0.000000D+00 E= 9.643761D-01
# MO Center= 6.4D-01, 3.6D-01, -8.7D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.812889 2 C s 43 6.714742 2 C s
# 97 -6.438353 4 O s 70 4.825987 3 C py
# 72 -4.714189 3 C s 69 3.165993 3 C px
# 64 2.910452 3 C s 99 2.879067 4 O py
# 101 -2.644391 4 O s 71 -2.136703 3 C pz
#
# Vector 76 Occ=0.000000D+00 E= 1.004915D+00
# MO Center= 3.1D-01, -6.8D-02, -4.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.009054 3 C s 39 -6.372535 2 C s
# 130 -4.860498 5 O s 72 4.673021 3 C s
# 43 -3.816529 2 C s 64 -3.173791 3 C s
# 41 -2.898626 2 C py 85 -2.766804 3 C dyy
# 97 2.710580 4 O s 126 2.500282 5 O s
#
# Vector 77 Occ=0.000000D+00 E= 1.029843D+00
# MO Center= 4.6D-01, 6.2D-01, -1.2D+00, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.523723 2 C s 68 -4.531983 3 C s
# 14 -2.662190 1 F s 70 2.290897 3 C py
# 128 -2.265873 5 O py 101 -1.967288 4 O s
# 42 -1.873813 2 C pz 186 -1.817872 8 H s
# 126 1.757868 5 O s 69 1.659257 3 C px
#
# Vector 78 Occ=0.000000D+00 E= 1.031434D+00
# MO Center= 6.8D-01, 2.1D-01, -1.1D+00, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.547773 2 C s 68 -3.022795 3 C s
# 126 2.918154 5 O s 43 -2.590067 2 C s
# 42 -2.436461 2 C pz 70 2.200730 3 C py
# 127 -2.114915 5 O px 72 2.003358 3 C s
# 14 -1.843884 1 F s 186 -1.816226 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.075669D+00
# MO Center= 8.9D-01, 7.7D-01, -5.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.728737 5 O s 68 -7.692326 3 C s
# 39 6.235199 2 C s 72 5.777138 3 C s
# 43 -4.360983 2 C s 97 -2.826357 4 O s
# 70 2.576013 3 C py 74 -2.309493 3 C py
# 129 2.100417 5 O pz 130 -2.071020 5 O s
#
# Vector 80 Occ=0.000000D+00 E= 1.090043D+00
# MO Center= 1.0D+00, 1.3D+00, -4.2D-03, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.489544 3 C s 101 -5.015017 4 O s
# 43 -3.986293 2 C s 75 3.224325 3 C pz
# 130 2.678469 5 O s 97 2.215376 4 O s
# 71 2.055809 3 C pz 129 1.964912 5 O pz
# 68 1.940150 3 C s 126 1.806147 5 O s
#
# Vector 81 Occ=0.000000D+00 E= 1.095377D+00
# MO Center= 5.9D-01, 1.1D-01, -1.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.418902 3 C s 43 -8.107536 2 C s
# 126 7.391994 5 O s 97 4.680979 4 O s
# 101 -3.505359 4 O s 130 -2.734237 5 O s
# 57 -2.449277 2 C dyz 68 -2.304426 3 C s
# 40 2.057525 2 C px 186 -1.810220 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.106709D+00
# MO Center= 2.5D-01, 2.9D-01, -4.3D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.420526 3 C s 97 -5.225547 4 O s
# 72 -4.536377 3 C s 130 2.504839 5 O s
# 155 2.450885 6 F s 43 2.210585 2 C s
# 126 -2.135789 5 O s 70 1.925941 3 C py
# 98 1.774904 4 O px 55 1.652024 2 C dxz
#
# Vector 83 Occ=0.000000D+00 E= 1.129995D+00
# MO Center= 1.4D-01, -1.0D-01, 3.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.253000 2 C s 126 3.387917 5 O s
# 97 -3.218669 4 O s 69 2.683797 3 C px
# 70 2.682698 3 C py 41 2.645859 2 C py
# 55 -2.509288 2 C dxz 72 2.511724 3 C s
# 42 -2.367399 2 C pz 176 2.377443 7 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.134087D+00
# MO Center= 8.6D-01, 6.4D-01, -4.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.163576 3 C s 97 -2.618322 4 O s
# 69 1.569619 3 C px 99 1.508751 4 O py
# 14 1.498703 1 F s 41 1.292988 2 C py
# 39 -1.250048 2 C s 155 1.183964 6 F s
# 126 1.112238 5 O s 57 -1.093186 2 C dyz
#
# Vector 85 Occ=0.000000D+00 E= 1.156426D+00
# MO Center= 6.3D-01, 3.1D-01, -3.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.142721 2 C s 97 -3.866438 4 O s
# 68 2.982712 3 C s 42 -2.962117 2 C pz
# 71 -2.807669 3 C pz 14 -2.695656 1 F s
# 70 2.629360 3 C py 159 2.204363 6 F s
# 128 -2.126398 5 O py 100 1.958070 4 O pz
#
# Vector 86 Occ=0.000000D+00 E= 1.203505D+00
# MO Center= 1.8D-01, -2.2D-01, 3.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 4.667043 2 C py 14 4.377569 1 F s
# 43 -3.795500 2 C s 72 3.667956 3 C s
# 159 -3.163852 6 F s 42 3.010484 2 C pz
# 126 -2.932754 5 O s 71 -2.172267 3 C pz
# 97 1.867161 4 O s 68 1.778586 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.224125D+00
# MO Center= 4.3D-02, -3.2D-01, 2.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.921099 3 C s 39 -6.359636 2 C s
# 97 -5.094643 4 O s 42 4.553314 2 C pz
# 40 -4.312456 2 C px 43 2.962643 2 C s
# 159 -2.782998 6 F s 54 -2.539648 2 C dxy
# 71 2.459957 3 C pz 155 -2.242802 6 F s
#
# Vector 88 Occ=0.000000D+00 E= 1.233770D+00
# MO Center= 1.2D-01, -7.0D-02, 3.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.624749 4 O s 68 -4.961718 3 C s
# 70 -3.795116 3 C py 72 -2.954600 3 C s
# 126 -2.849030 5 O s 40 -2.364062 2 C px
# 14 -2.308621 1 F s 101 2.277800 4 O s
# 10 -2.153646 1 F s 69 -2.004506 3 C px
#
# Vector 89 Occ=0.000000D+00 E= 1.304988D+00
# MO Center= -7.1D-01, -5.4D-01, 1.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.337323 3 C s 43 -5.599418 2 C s
# 14 3.840929 1 F s 10 -3.681583 1 F s
# 155 2.930956 6 F s 126 -2.888232 5 O s
# 71 -2.636487 3 C pz 130 -2.563684 5 O s
# 46 1.809931 2 C pz 40 1.644968 2 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.320345D+00
# MO Center= -6.0D-01, -9.2D-01, 5.7D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.003091 2 C s 72 -6.450252 3 C s
# 14 -3.871042 1 F s 68 -3.153553 3 C s
# 159 -2.436518 6 F s 155 2.022550 6 F s
# 178 -1.980608 7 H s 12 -1.780294 1 F py
# 10 1.503218 1 F s 74 1.495513 3 C py
#
# Vector 91 Occ=0.000000D+00 E= 1.330420D+00
# MO Center= -5.3D-01, -2.2D-01, 1.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.569422 3 C s 43 4.776544 2 C s
# 72 -3.503610 3 C s 155 3.418077 6 F s
# 159 -3.041476 6 F s 64 -2.628940 3 C s
# 126 2.582832 5 O s 85 -2.061216 3 C dyy
# 82 -1.993628 3 C dxx 87 -1.895961 3 C dzz
#
# Vector 92 Occ=0.000000D+00 E= 1.338555D+00
# MO Center= -5.8D-02, -2.4D-01, 3.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.481710 3 C s 155 -3.790938 6 F s
# 43 -3.668395 2 C s 41 3.216297 2 C py
# 97 3.050738 4 O s 71 -2.946624 3 C pz
# 10 2.568014 1 F s 68 2.547246 3 C s
# 64 -2.204506 3 C s 126 -1.889091 5 O s
#
# Vector 93 Occ=0.000000D+00 E= 1.373729D+00
# MO Center= -8.4D-01, -4.4D-01, 7.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.508590 2 C s 40 -3.220709 2 C px
# 10 -2.934881 1 F s 155 -2.820585 6 F s
# 35 -2.100318 2 C s 72 -1.838879 3 C s
# 187 -1.786311 8 H s 126 1.754952 5 O s
# 159 -1.673589 6 F s 56 -1.603551 2 C dyy
#
# Vector 94 Occ=0.000000D+00 E= 1.389322D+00
# MO Center= -2.3D-01, -1.9D-01, 5.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.273759 3 C s 39 4.920021 2 C s
# 72 3.579280 3 C s 35 -3.495165 2 C s
# 176 3.379987 7 H s 40 -2.455131 2 C px
# 130 -2.396416 5 O s 58 -2.325540 2 C dzz
# 43 -2.301645 2 C s 53 -2.028066 2 C dxx
#
# Vector 95 Occ=0.000000D+00 E= 1.394570D+00
# MO Center= -8.3D-01, -4.9D-01, 5.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.993502 3 C s 130 -2.539942 5 O s
# 10 2.472716 1 F s 155 2.168659 6 F s
# 43 -1.915317 2 C s 72 1.749704 3 C s
# 126 -1.752149 5 O s 13 1.470454 1 F pz
# 64 -1.463811 3 C s 44 -1.408687 2 C px
#
# Vector 96 Occ=0.000000D+00 E= 1.415774D+00
# MO Center= -4.9D-01, -1.8D-01, 6.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.374956 3 C s 72 -2.232473 3 C s
# 64 -2.017183 3 C s 87 -1.814762 3 C dzz
# 43 1.781548 2 C s 10 -1.759129 1 F s
# 97 1.691832 4 O s 35 1.600755 2 C s
# 155 -1.545864 6 F s 157 1.538373 6 F py
#
# Vector 97 Occ=0.000000D+00 E= 1.437785D+00
# MO Center= 1.4D-01, -6.3D-01, 9.3D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.976192 2 C s 68 6.517163 3 C s
# 177 -4.393510 7 H s 42 4.202294 2 C pz
# 72 -3.490851 3 C s 176 -3.199021 7 H s
# 10 2.825748 1 F s 41 -2.836160 2 C py
# 71 2.367787 3 C pz 55 2.311678 2 C dxz
#
# Vector 98 Occ=0.000000D+00 E= 1.458521D+00
# MO Center= 7.7D-03, -3.3D-02, 3.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.460065 2 C s 68 5.006615 3 C s
# 126 3.485213 5 O s 35 -3.349972 2 C s
# 87 -3.239028 3 C dzz 101 -3.152691 4 O s
# 58 -2.851893 2 C dzz 14 -2.577520 1 F s
# 159 -2.438850 6 F s 64 -2.300704 3 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.498034D+00
# MO Center= -1.9D-01, 3.9D-02, 1.2D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.410631 2 C s 68 -15.163695 3 C s
# 35 -6.051747 2 C s 14 -4.692677 1 F s
# 53 -4.277556 2 C dxx 64 4.100224 3 C s
# 58 -3.731347 2 C dzz 130 3.726743 5 O s
# 56 -3.469935 2 C dyy 176 3.256198 7 H s
#
# Vector 100 Occ=0.000000D+00 E= 1.520867D+00
# MO Center= 1.6D-01, -1.6D-02, -4.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.248540 2 C s 14 -3.749957 1 F s
# 43 3.612471 2 C s 35 -3.542807 2 C s
# 130 -3.389920 5 O s 53 -3.147142 2 C dxx
# 56 -3.034238 2 C dyy 187 2.589732 8 H s
# 58 -2.328396 2 C dzz 71 -2.317271 3 C pz
#
# Vector 101 Occ=0.000000D+00 E= 1.549218D+00
# MO Center= 5.4D-01, 4.4D-01, -3.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -3.194450 4 O s 70 3.056952 3 C py
# 39 3.025330 2 C s 43 2.962618 2 C s
# 69 2.710887 3 C px 10 -2.332801 1 F s
# 42 -1.707468 2 C pz 176 -1.576502 7 H s
# 126 1.529417 5 O s 72 -1.396602 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 1.591760D+00
# MO Center= -2.9D-02, -1.0D-01, -2.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 21.602900 2 C s 68 -9.908946 3 C s
# 70 5.390107 3 C py 97 -4.990788 4 O s
# 35 -4.779513 2 C s 69 4.249544 3 C px
# 42 -3.793016 2 C pz 10 -3.730302 1 F s
# 14 -3.636297 1 F s 53 -3.137563 2 C dxx
#
# Vector 103 Occ=0.000000D+00 E= 1.636932D+00
# MO Center= 7.5D-02, 9.8D-02, -8.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.401117 2 C s 155 3.783454 6 F s
# 58 -3.445264 2 C dzz 70 -3.338065 3 C py
# 10 3.304008 1 F s 35 -3.210440 2 C s
# 42 3.104470 2 C pz 68 -3.078667 3 C s
# 126 -3.009578 5 O s 69 -2.725343 3 C px
#
# Vector 104 Occ=0.000000D+00 E= 1.713307D+00
# MO Center= 4.3D-01, 2.6D-01, -1.1D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.603089 2 C s 142 0.737311 5 O dxz
# 143 0.658472 5 O dyy 140 -0.646612 5 O dxx
# 144 -0.608612 5 O dyz 70 0.560916 3 C py
# 55 -0.539879 2 C dxz 192 -0.535542 8 H px
# 114 0.507506 4 O dyy 35 -0.500305 2 C s
#
# Vector 105 Occ=0.000000D+00 E= 1.775669D+00
# MO Center= 6.6D-01, 6.5D-01, -1.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.337727 2 C s 68 -5.060734 3 C s
# 35 -3.627023 2 C s 97 -3.152178 4 O s
# 87 2.833956 3 C dzz 56 -2.485066 2 C dyy
# 64 2.464341 3 C s 58 -2.440433 2 C dzz
# 53 -2.217434 2 C dxx 85 2.032422 3 C dyy
#
# Vector 106 Occ=0.000000D+00 E= 1.907880D+00
# MO Center= 2.3D-01, 9.1D-02, -4.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.704250 2 C s 43 -1.408318 2 C s
# 72 1.346380 3 C s 10 -1.265616 1 F s
# 68 -1.153350 3 C s 84 -1.097784 3 C dxz
# 144 1.075309 5 O dyz 176 -1.044827 7 H s
# 70 0.849447 3 C py 115 -0.826229 4 O dyz
#
# Vector 107 Occ=0.000000D+00 E= 1.926095D+00
# MO Center= -1.9D-01, -1.7D-01, -4.0D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.422492 1 F s 72 -0.987869 3 C s
# 87 0.984505 3 C dzz 142 -0.939749 5 O dxz
# 43 0.854344 2 C s 70 -0.845768 3 C py
# 113 0.798158 4 O dxz 83 -0.744571 3 C dxy
# 85 -0.736237 3 C dyy 127 -0.707884 5 O px
#
# Vector 108 Occ=0.000000D+00 E= 2.017020D+00
# MO Center= -5.7D-01, -3.6D-01, 4.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.087145 2 C s 71 -1.382277 3 C pz
# 72 1.123401 3 C s 126 -0.880787 5 O s
# 28 -0.724324 1 F dyz 171 -0.660687 6 F dxz
# 130 -0.634509 5 O s 170 0.519996 6 F dxy
# 68 -0.484085 3 C s 40 0.451212 2 C px
#
# Vector 109 Occ=0.000000D+00 E= 2.034547D+00
# MO Center= -3.7D-01, -2.0D-01, 2.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 2.957542 8 H s 126 -2.084557 5 O s
# 128 1.591704 5 O py 39 1.582755 2 C s
# 187 -1.525688 8 H s 68 -1.288810 3 C s
# 127 1.205143 5 O px 130 1.151876 5 O s
# 193 0.988477 8 H py 141 -0.862540 5 O dxy
#
# Vector 110 Occ=0.000000D+00 E= 2.065308D+00
# MO Center= -9.9D-02, -3.9D-02, 5.5D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 84 -0.990622 3 C dxz 39 0.983694 2 C s
# 126 0.942834 5 O s 142 -0.808926 5 O dxz
# 71 0.768646 3 C pz 68 -0.761605 3 C s
# 127 -0.738256 5 O px 42 -0.704168 2 C pz
# 85 0.694145 3 C dyy 114 0.695372 4 O dyy
#
# Vector 111 Occ=0.000000D+00 E= 2.115518D+00
# MO Center= -2.5D-01, -3.6D-01, -2.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 -4.029239 8 H s 39 3.880358 2 C s
# 126 2.938345 5 O s 128 -2.244414 5 O py
# 127 -1.641233 5 O px 187 1.566217 8 H s
# 130 -1.488418 5 O s 193 -1.382114 8 H py
# 141 1.205853 5 O dxy 14 -1.163538 1 F s
#
# Vector 112 Occ=0.000000D+00 E= 2.187518D+00
# MO Center= -2.1D-01, 5.4D-02, 4.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.907121 5 O s 68 -2.041144 3 C s
# 57 1.283884 2 C dyz 42 -1.215200 2 C pz
# 82 1.171735 3 C dxx 72 1.067171 3 C s
# 70 0.989559 3 C py 186 -0.950655 8 H s
# 173 -0.932553 6 F dyz 129 0.914110 5 O pz
#
# Vector 113 Occ=0.000000D+00 E= 2.200571D+00
# MO Center= -2.6D-01, -7.9D-02, 3.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 2.426354 8 H s 130 1.541166 5 O s
# 54 -1.358162 2 C dxy 43 1.266974 2 C s
# 187 -1.253510 8 H s 71 1.146642 3 C pz
# 41 -1.040276 2 C py 127 1.038283 5 O px
# 85 -1.014335 3 C dyy 129 0.997727 5 O pz
#
# Vector 114 Occ=0.000000D+00 E= 2.261118D+00
# MO Center= 2.6D-01, 7.1D-02, -9.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 10.296131 5 O s 72 4.345437 3 C s
# 129 4.032613 5 O pz 43 -3.846236 2 C s
# 71 3.034865 3 C pz 64 -2.474301 3 C s
# 87 -2.329730 3 C dzz 101 -2.309089 4 O s
# 186 -2.086228 8 H s 70 1.921415 3 C py
#
# Vector 115 Occ=0.000000D+00 E= 2.401192D+00
# MO Center= 2.3D-02, -1.8D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.331020 5 O s 186 -4.265366 8 H s
# 128 -2.993638 5 O py 72 2.504618 3 C s
# 127 -2.310226 5 O px 43 -2.280520 2 C s
# 70 1.592019 3 C py 141 1.506494 5 O dxy
# 39 1.472670 2 C s 144 -1.393690 5 O dyz
#
# Vector 116 Occ=0.000000D+00 E= 2.442121D+00
# MO Center= 3.2D-02, 1.6D-01, 3.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.163691 4 O s 99 -2.300794 4 O py
# 70 -2.238214 3 C py 55 2.105259 2 C dxz
# 39 -2.014180 2 C s 83 -1.893921 3 C dxy
# 41 -1.771435 2 C py 176 -1.755029 7 H s
# 69 -1.455733 3 C px 101 1.419036 4 O s
#
# Vector 117 Occ=0.000000D+00 E= 2.489876D+00
# MO Center= -3.9D-01, -3.8D-01, 5.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.679310 3 C s 54 2.472414 2 C dxy
# 72 -2.420111 3 C s 43 2.036725 2 C s
# 10 -1.715358 1 F s 155 1.674255 6 F s
# 42 -1.663530 2 C pz 14 -1.585382 1 F s
# 41 -1.415158 2 C py 159 1.251903 6 F s
#
# Vector 118 Occ=0.000000D+00 E= 2.513561D+00
# MO Center= 4.7D-01, 3.0D-01, -6.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.871593 3 C dyz 186 -2.862168 8 H s
# 84 2.547784 3 C dxz 126 2.102722 5 O s
# 68 -1.598675 3 C s 115 1.491566 4 O dyz
# 39 1.476095 2 C s 100 -1.444863 4 O pz
# 187 1.330435 8 H s 70 1.102651 3 C py
#
# Vector 119 Occ=0.000000D+00 E= 2.555183D+00
# MO Center= 4.9D-01, 6.1D-01, 4.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 9.062881 4 O s 39 -4.338361 2 C s
# 70 -3.884832 3 C py 43 -3.421958 2 C s
# 72 3.286764 3 C s 99 -3.264630 4 O py
# 64 -3.120448 3 C s 69 -3.083688 3 C px
# 98 -2.787290 4 O px 130 -2.801096 5 O s
#
# Vector 120 Occ=0.000000D+00 E= 2.607074D+00
# MO Center= -1.9D-01, -2.4D-01, 2.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 -1.789650 7 H s 97 1.751599 4 O s
# 10 1.587232 1 F s 83 -1.373492 3 C dxy
# 54 -1.314881 2 C dxy 56 -1.269310 2 C dyy
# 86 1.203885 3 C dyz 58 1.148535 2 C dzz
# 72 1.143074 3 C s 57 -1.110895 2 C dyz
#
# Vector 121 Occ=0.000000D+00 E= 2.653811D+00
# MO Center= -3.4D-01, -3.8D-01, 4.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.609213 5 O s 155 -2.626981 6 F s
# 43 2.589873 2 C s 40 -2.394413 2 C px
# 10 -1.929514 1 F s 57 1.895099 2 C dyz
# 129 1.749309 5 O pz 39 1.570801 2 C s
# 14 -1.513139 1 F s 71 1.458931 3 C pz
#
# Vector 122 Occ=0.000000D+00 E= 2.708637D+00
# MO Center= -2.0D-01, -3.2D-01, 4.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.250741 2 C s 126 4.818558 5 O s
# 176 -2.633414 7 H s 70 2.555341 3 C py
# 72 2.132642 3 C s 10 -1.925115 1 F s
# 87 -1.904728 3 C dzz 101 -1.890971 4 O s
# 42 -1.582363 2 C pz 57 -1.470399 2 C dyz
#
# Vector 123 Occ=0.000000D+00 E= 2.808430D+00
# MO Center= 3.0D-01, -3.4D-01, -1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.398530 2 C s 43 -3.519418 2 C s
# 176 -2.963933 7 H s 72 2.744556 3 C s
# 86 -2.253050 3 C dyz 68 -2.150582 3 C s
# 84 -1.681995 3 C dxz 129 1.505190 5 O pz
# 186 -1.463257 8 H s 40 1.318460 2 C px
#
# Vector 124 Occ=0.000000D+00 E= 2.822450D+00
# MO Center= 1.9D-01, -3.7D-01, 2.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.700871 7 H s 39 -2.721910 2 C s
# 155 2.306487 6 F s 35 -1.952207 2 C s
# 58 -1.950880 2 C dzz 68 -1.657333 3 C s
# 186 -1.617944 8 H s 86 -1.337205 3 C dyz
# 54 1.267978 2 C dxy 182 -1.223966 7 H px
#
# Vector 125 Occ=0.000000D+00 E= 2.881575D+00
# MO Center= 3.2D-01, 1.8D-01, -8.8D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.341699 3 C px 126 -1.044476 5 O s
# 39 -1.038308 2 C s 66 -0.984296 3 C py
# 71 0.946045 3 C pz 86 -0.936855 3 C dyz
# 69 -0.927555 3 C px 41 -0.896664 2 C py
# 61 -0.893942 3 C px 68 0.834515 3 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.000404D+00
# MO Center= 2.5D-01, -2.7D-02, 7.7D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.218740 5 O s 97 2.325970 4 O s
# 68 -2.197190 3 C s 83 -1.834370 3 C dxy
# 72 1.687160 3 C s 130 -1.502735 5 O s
# 10 1.188684 1 F s 86 1.181087 3 C dyz
# 99 -1.163875 4 O py 39 1.139979 2 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.107128D+00
# MO Center= 5.0D-01, 3.1D-01, -1.1D+00, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.969658 5 O s 97 -5.416061 4 O s
# 130 -3.669052 5 O s 143 -2.249517 5 O dyy
# 140 -2.187975 5 O dxx 145 -1.761404 5 O dzz
# 72 1.607529 3 C s 111 1.558332 4 O dxx
# 114 1.491977 4 O dyy 187 1.472976 8 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.166731D+00
# MO Center= 9.9D-01, 9.8D-01, -3.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.615630 4 O s 72 3.779089 3 C s
# 39 -3.335867 2 C s 43 -2.713140 2 C s
# 101 -2.542307 4 O s 116 -2.371277 4 O dzz
# 111 -2.337542 4 O dxx 114 -2.307912 4 O dyy
# 70 -1.667558 3 C py 130 -1.490978 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.260191D+00
# MO Center= 3.7D-01, 8.9D-02, 5.3D-02, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.048062 3 C s 43 -1.524065 2 C s
# 155 -1.402883 6 F s 72 1.265820 3 C s
# 86 -1.225894 3 C dyz 80 1.207126 3 C dyz
# 176 -0.978250 7 H s 97 -0.925576 4 O s
# 126 0.908468 5 O s 38 0.873373 2 C pz
#
# Vector 130 Occ=0.000000D+00 E= 3.287744D+00
# MO Center= 2.7D-01, 9.6D-02, 7.9D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.137307 3 C s 35 -1.876193 2 C s
# 39 1.803497 2 C s 176 1.749652 7 H s
# 41 1.660043 2 C py 10 1.592289 1 F s
# 159 -1.417864 6 F s 55 -1.410477 2 C dxz
# 130 -1.304865 5 O s 126 1.281800 5 O s
#
# Vector 131 Occ=0.000000D+00 E= 3.341084D+00
# MO Center= 4.8D-01, 3.5D-01, -2.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.340121 2 C s 79 -0.942745 3 C dyy
# 83 -0.843002 3 C dxy 76 0.835899 3 C dxx
# 82 -0.804677 3 C dxx 55 0.758531 2 C dxz
# 40 -0.726026 2 C px 54 0.678344 2 C dxy
# 10 -0.655873 1 F s 68 -0.627490 3 C s
#
# Vector 132 Occ=0.000000D+00 E= 3.367141D+00
# MO Center= 1.3D-01, -1.6D-01, 3.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.480575 2 C s 68 -3.016500 3 C s
# 176 2.204167 7 H s 55 -2.106573 2 C dxz
# 42 -2.053628 2 C pz 41 1.536442 2 C py
# 84 1.457118 3 C dxz 35 -1.410055 2 C s
# 71 -1.417061 3 C pz 37 1.304323 2 C py
#
# Vector 133 Occ=0.000000D+00 E= 3.415578D+00
# MO Center= 1.5D-01, -1.4D-01, 2.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.996700 5 O s 72 2.122004 3 C s
# 86 -1.806171 3 C dyz 39 1.754612 2 C s
# 35 -1.710186 2 C s 87 -1.681677 3 C dzz
# 58 -1.541209 2 C dzz 64 -1.534626 3 C s
# 130 -1.463833 5 O s 129 1.430061 5 O pz
#
# Vector 134 Occ=0.000000D+00 E= 3.449904D+00
# MO Center= 1.3D-01, -1.6D-01, 2.9D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.110165 2 C px 126 -1.527434 5 O s
# 176 -1.516049 7 H s 155 1.465334 6 F s
# 86 1.223922 3 C dyz 159 1.148907 6 F s
# 57 -1.128794 2 C dyz 53 1.085508 2 C dxx
# 54 1.079313 2 C dxy 84 -1.080749 3 C dxz
#
# Vector 135 Occ=0.000000D+00 E= 3.478157D+00
# MO Center= 1.9D-01, -2.9D-02, 1.8D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.813434 5 O s 97 -2.471809 4 O s
# 39 2.328452 2 C s 68 -1.694661 3 C s
# 71 1.681116 3 C pz 57 1.670854 2 C dyz
# 85 1.621233 3 C dyy 64 1.589445 3 C s
# 43 1.539215 2 C s 82 1.491969 3 C dxx
#
# Vector 136 Occ=0.000000D+00 E= 3.531811D+00
# MO Center= 2.6D-01, 6.6D-02, -6.3D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.685735 3 C s 43 2.697443 2 C s
# 72 -2.668649 3 C s 35 -2.268439 2 C s
# 40 -2.204955 2 C px 176 2.114276 7 H s
# 57 1.973532 2 C dyz 41 -1.735385 2 C py
# 71 1.731454 3 C pz 53 -1.668995 2 C dxx
#
# Vector 137 Occ=0.000000D+00 E= 3.551740D+00
# MO Center= 3.4D-02, -2.0D-01, 2.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.850173 5 O s 97 -3.840701 4 O s
# 70 2.611047 3 C py 69 1.937971 3 C px
# 176 -1.793159 7 H s 186 -1.574628 8 H s
# 58 1.545429 2 C dzz 36 1.348500 2 C px
# 129 1.335121 5 O pz 66 1.306268 3 C py
#
# Vector 138 Occ=0.000000D+00 E= 3.621606D+00
# MO Center= 1.6D-01, -1.4D-01, 2.8D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.325023 2 C s 97 -3.322180 4 O s
# 176 3.296465 7 H s 155 -2.571178 6 F s
# 55 -2.411080 2 C dxz 126 2.105042 5 O s
# 70 1.993481 3 C py 42 -1.896884 2 C pz
# 36 -1.831735 2 C px 41 1.826301 2 C py
#
# Vector 139 Occ=0.000000D+00 E= 3.689154D+00
# MO Center= 2.4D-01, 1.6D-02, -2.5D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.292760 2 C s 68 -3.306301 3 C s
# 43 -2.752006 2 C s 176 2.621884 7 H s
# 72 2.479334 3 C s 54 2.288669 2 C dxy
# 97 2.256930 4 O s 10 -2.178346 1 F s
# 42 -1.929476 2 C pz 35 -1.760026 2 C s
#
# Vector 140 Occ=0.000000D+00 E= 3.751292D+00
# MO Center= -2.7D-01, -6.7D-01, -1.5D+00, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 189 0.946650 8 H px 190 -0.764154 8 H py
# 192 -0.583579 8 H px 193 0.441203 8 H py
# 86 -0.399418 3 C dyz 41 0.395502 2 C py
# 155 -0.363306 6 F s 68 -0.358201 3 C s
# 85 0.347644 3 C dyy 53 -0.325673 2 C dxx
#
# Vector 141 Occ=0.000000D+00 E= 3.825540D+00
# MO Center= 3.9D-01, 1.7D-01, -2.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.170627 1 F s 68 2.703276 3 C s
# 83 1.721240 3 C dxy 39 -1.690541 2 C s
# 155 -1.651443 6 F s 97 1.444477 4 O s
# 42 1.422097 2 C pz 126 -1.309306 5 O s
# 38 1.178781 2 C pz 77 -1.163851 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 3.950923D+00
# MO Center= -2.9D-01, -5.6D-01, 5.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.998101 1 F s 155 -4.257402 6 F s
# 14 -1.954152 1 F s 159 1.446328 6 F s
# 29 -1.324929 1 F dzz 24 -1.282940 1 F dxx
# 37 1.285982 2 C py 27 -1.190302 1 F dyy
# 172 1.073327 6 F dyy 174 1.078277 6 F dzz
#
# Vector 143 Occ=0.000000D+00 E= 3.972721D+00
# MO Center= 3.3D-01, -6.3D-01, 1.1D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.663585 6 F s 43 1.958454 2 C s
# 41 -1.668177 2 C py 72 -1.667830 3 C s
# 42 -1.645069 2 C pz 10 -1.131358 1 F s
# 14 -1.067212 1 F s 183 0.934770 7 H py
# 180 -0.908803 7 H py 70 0.893411 3 C py
#
# Vector 144 Occ=0.000000D+00 E= 4.009513D+00
# MO Center= 3.1D-01, -6.0D-01, 5.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.214943 1 F s 155 1.982477 6 F s
# 39 -1.664873 2 C s 40 1.227383 2 C px
# 72 0.951951 3 C s 24 -0.806029 1 F dxx
# 126 0.767823 5 O s 71 0.754868 3 C pz
# 68 0.746170 3 C s 179 0.741865 7 H px
#
# Vector 145 Occ=0.000000D+00 E= 4.087222D+00
# MO Center= -1.8D-01, -5.0D-01, 3.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.513894 1 F s 39 -5.535192 2 C s
# 155 4.376543 6 F s 68 3.721778 3 C s
# 43 3.123230 2 C s 97 2.991901 4 O s
# 70 -2.787808 3 C py 42 2.484515 2 C pz
# 126 -2.466673 5 O s 72 -2.314040 3 C s
#
# Vector 146 Occ=0.000000D+00 E= 4.136895D+00
# MO Center= -3.1D-01, -4.8D-01, -1.0D+00, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.592017 6 F s 187 2.300526 8 H s
# 10 2.114558 1 F s 130 -2.109892 5 O s
# 126 -1.469117 5 O s 68 1.352302 3 C s
# 71 -1.274782 3 C pz 43 0.911873 2 C s
# 159 -0.901686 6 F s 174 -0.864539 6 F dzz
#
# Vector 147 Occ=0.000000D+00 E= 4.199377D+00
# MO Center= -1.3D-01, -5.6D-01, -7.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.217077 2 C s 68 -2.380019 3 C s
# 42 -2.225478 2 C pz 14 -2.075842 1 F s
# 97 -1.865295 4 O s 70 1.699859 3 C py
# 69 1.196606 3 C px 126 1.188565 5 O s
# 43 1.104421 2 C s 83 -1.073717 3 C dxy
#
# Vector 148 Occ=0.000000D+00 E= 4.296166D+00
# MO Center= -5.6D-01, -7.7D-01, 3.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.041839 2 C s 68 -2.964569 3 C s
# 14 -2.573916 1 F s 10 2.304959 1 F s
# 43 2.092048 2 C s 72 -1.778648 3 C s
# 155 -1.574032 6 F s 37 -1.416858 2 C py
# 27 -1.264919 1 F dyy 24 -1.113122 1 F dxx
#
# Vector 149 Occ=0.000000D+00 E= 4.330430D+00
# MO Center= -2.0D-01, -1.9D-02, 4.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.052586 2 C s 155 2.255841 6 F s
# 72 -1.939234 3 C s 159 -1.718368 6 F s
# 68 -1.631989 3 C s 97 1.433583 4 O s
# 38 1.343041 2 C pz 36 -1.333093 2 C px
# 10 1.264488 1 F s 67 1.142516 3 C pz
#
# Vector 150 Occ=0.000000D+00 E= 4.841803D+00
# MO Center= 3.3D-01, -6.6D-01, 9.8D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.293500 2 C s 72 -1.930733 3 C s
# 177 -1.270090 7 H s 36 -0.991106 2 C px
# 49 -0.980812 2 C dxz 58 0.914637 2 C dzz
# 179 -0.851383 7 H px 38 -0.824378 2 C pz
# 35 0.805889 2 C s 181 -0.730675 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 4.950120D+00
# MO Center= 4.1D-01, 1.9D-01, -1.5D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.118276 5 O px 119 -0.910933 5 O px
# 124 -0.904011 5 O py 127 -0.741953 5 O px
# 120 0.734836 5 O py 128 0.619854 5 O py
# 94 -0.449668 4 O px 43 -0.402419 2 C s
# 90 0.374199 4 O px 95 0.348712 4 O py
#
# Vector 152 Occ=0.000000D+00 E= 5.014189D+00
# MO Center= 1.1D+00, 1.2D+00, -4.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.174064 4 O px 90 -0.947366 4 O px
# 95 -0.878425 4 O py 98 -0.812621 4 O px
# 91 0.705889 4 O py 99 0.596707 4 O py
# 123 0.476700 5 O px 73 -0.451493 3 C px
# 102 0.440850 4 O px 127 -0.401135 5 O px
#
# Vector 153 Occ=0.000000D+00 E= 5.143503D+00
# MO Center= 1.2D+00, 1.3D+00, -2.7D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.850872 3 C pz 96 1.620100 4 O pz
# 126 1.381036 5 O s 72 -1.346693 3 C s
# 92 -1.240845 4 O pz 39 -1.105993 2 C s
# 100 -1.003201 4 O pz 130 0.985575 5 O s
# 86 -0.847705 3 C dyz 43 0.675077 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 5.505486D+00
# MO Center= 2.7D-01, 7.0D-03, -1.3D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.622395 5 O pz 72 -1.564748 3 C s
# 68 1.462442 3 C s 43 1.240286 2 C s
# 64 -1.157598 3 C s 121 -1.109136 5 O pz
# 86 -1.026147 3 C dyz 39 -0.893797 2 C s
# 186 -0.851925 8 H s 67 0.802223 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.898319D+00
# MO Center= 4.7D-01, 2.8D-01, -1.1D+00, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.523767 3 C s 39 1.373222 2 C s
# 64 -1.198283 3 C s 124 1.198010 5 O py
# 97 -0.998713 4 O s 186 0.972561 8 H s
# 95 -0.956062 4 O py 123 0.954701 5 O px
# 141 -0.924299 5 O dxy 86 -0.883162 3 C dyz
#
# Vector 156 Occ=0.000000D+00 E= 6.258891D+00
# MO Center= 5.9D-01, 5.5D-01, -5.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.719355 3 C py 83 1.490538 3 C dxy
# 95 1.425340 4 O py 65 1.252801 3 C px
# 85 1.130636 3 C dyy 112 -1.063485 4 O dxy
# 67 1.057603 3 C pz 94 1.060507 4 O px
# 64 1.048922 3 C s 114 -0.896214 4 O dyy
#
# Vector 157 Occ=0.000000D+00 E= 6.283854D+00
# MO Center= -8.2D-01, -9.5D-01, 4.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.682563 2 C s 43 1.645286 2 C s
# 7 -1.054272 1 F px 3 0.854743 1 F px
# 8 0.814680 1 F py 11 0.695681 1 F px
# 153 -0.674489 6 F py 159 -0.672997 6 F s
# 4 -0.660782 1 F py 40 -0.620970 2 C px
#
# Vector 158 Occ=0.000000D+00 E= 6.330581D+00
# MO Center= -8.7D-01, 1.2D-01, 1.2D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.850900 2 C s 43 1.706513 2 C s
# 72 -1.485510 3 C s 68 -1.215472 3 C s
# 152 -1.150260 6 F px 14 -1.144417 1 F s
# 148 0.928176 6 F px 156 0.754377 6 F px
# 42 -0.680693 2 C pz 153 -0.616302 6 F py
#
# Vector 159 Occ=0.000000D+00 E= 6.336097D+00
# MO Center= -9.0D-01, 4.7D-02, 1.2D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.373177 2 C s 154 -1.010745 6 F pz
# 153 0.994262 6 F py 72 0.832891 3 C s
# 150 0.805789 6 F pz 149 -0.797760 6 F py
# 158 0.763535 6 F pz 68 -0.740650 3 C s
# 178 -0.740033 7 H s 46 0.707709 2 C pz
#
# Vector 160 Occ=0.000000D+00 E= 6.402780D+00
# MO Center= -7.6D-01, -1.2D+00, 8.6D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.514023 1 F pz 72 -1.403970 3 C s
# 5 -1.187435 1 F pz 13 -1.044152 1 F pz
# 43 0.958579 2 C s 187 0.694437 8 H s
# 97 0.641948 4 O s 17 0.618976 1 F pz
# 46 -0.550962 2 C pz 45 0.527126 2 C py
#
# Vector 161 Occ=0.000000D+00 E= 6.547609D+00
# MO Center= -7.7D-01, -2.8D-01, 8.8D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.283365 2 C s 43 1.799345 2 C s
# 68 -1.359580 3 C s 70 1.333510 3 C py
# 97 -1.324875 4 O s 14 -1.120330 1 F s
# 69 1.119651 3 C px 10 -0.879281 1 F s
# 35 -0.845964 2 C s 154 -0.846824 6 F pz
#
# Vector 162 Occ=0.000000D+00 E= 6.709360D+00
# MO Center= -4.9D-01, -4.9D-01, 3.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.231088 2 C s 8 1.007169 1 F py
# 83 0.972984 3 C dxy 43 0.940036 2 C s
# 97 -0.881713 4 O s 72 -0.826593 3 C s
# 4 -0.747999 1 F py 70 0.689785 3 C py
# 7 0.646861 1 F px 64 0.640980 3 C s
#
# Vector 163 Occ=0.000000D+00 E= 6.741393D+00
# MO Center= 9.6D-01, 1.0D+00, -5.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 107 1.270413 4 O dxz 109 -1.019459 4 O dyz
# 113 -0.630456 4 O dxz 136 0.623860 5 O dxz
# 115 0.510976 4 O dyz 138 -0.387651 5 O dyz
# 142 -0.318237 5 O dxz 134 0.313511 5 O dxx
# 137 -0.308152 5 O dyy 43 0.297235 2 C s
#
# Vector 164 Occ=0.000000D+00 E= 6.808313D+00
# MO Center= 4.4D-01, 2.3D-01, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.883216 5 O dxz 138 -0.763874 5 O dyz
# 134 -0.691204 5 O dxx 137 0.661688 5 O dyy
# 142 -0.504360 5 O dxz 144 0.443498 5 O dyz
# 105 -0.420117 4 O dxx 140 0.396803 5 O dxx
# 143 -0.397935 5 O dyy 108 0.352005 4 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.829116D+00
# MO Center= 1.2D+00, 1.3D+00, -2.6D-01, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 110 0.983309 4 O dzz 39 0.796119 2 C s
# 106 0.740454 4 O dxy 70 -0.590062 3 C py
# 130 -0.592287 5 O s 105 -0.587954 4 O dxx
# 97 0.559345 4 O s 126 -0.535827 5 O s
# 116 -0.490730 4 O dzz 87 0.487034 3 C dzz
#
# Vector 166 Occ=0.000000D+00 E= 6.940439D+00
# MO Center= 5.0D-01, 3.4D-01, -1.3D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.980655 5 O dxz 138 -0.801024 5 O dyz
# 107 -0.722871 4 O dxz 142 -0.683734 5 O dxz
# 109 0.641795 4 O dyz 137 -0.618002 5 O dyy
# 84 -0.601491 3 C dxz 144 0.549583 5 O dyz
# 134 0.534242 5 O dxx 113 0.458418 4 O dxz
#
# Vector 167 Occ=0.000000D+00 E= 7.052137D+00
# MO Center= 1.1D+00, 1.1D+00, -4.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.882407 4 O dyy 105 0.864424 4 O dxx
# 111 -0.667533 4 O dxx 114 0.652494 4 O dyy
# 85 0.552183 3 C dyy 55 0.523132 2 C dxz
# 138 -0.510069 5 O dyz 106 0.505606 4 O dxy
# 82 -0.456149 3 C dxx 136 0.441342 5 O dxz
#
# Vector 168 Occ=0.000000D+00 E= 7.116952D+00
# MO Center= 7.9D-01, 7.5D-01, -7.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.270120 3 C dxy 109 1.138322 4 O dyz
# 115 -0.922883 4 O dyz 85 0.900118 3 C dyy
# 107 0.904195 4 O dxz 138 -0.748561 5 O dyz
# 136 -0.739190 5 O dxz 113 -0.726847 4 O dxz
# 144 0.683539 5 O dyz 58 -0.655972 2 C dzz
#
# Vector 169 Occ=0.000000D+00 E= 7.166997D+00
# MO Center= 6.3D-01, 5.0D-01, -1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.199029 5 O s 97 -2.818794 4 O s
# 70 2.054862 3 C py 39 1.855414 2 C s
# 69 1.534258 3 C px 129 1.455213 5 O pz
# 68 -1.244922 3 C s 101 -1.221677 4 O s
# 186 -1.213733 8 H s 135 -1.175325 5 O dxy
#
# Vector 170 Occ=0.000000D+00 E= 7.262407D+00
# MO Center= 8.7D-01, 8.3D-01, -8.0D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.652099 4 O s 126 3.098019 5 O s
# 72 2.342476 3 C s 43 -2.224295 2 C s
# 85 -1.805091 3 C dyy 186 -1.651299 8 H s
# 99 -1.569036 4 O py 130 -1.557358 5 O s
# 83 -1.434717 3 C dxy 68 1.397595 3 C s
#
# Vector 171 Occ=0.000000D+00 E= 7.347658D+00
# MO Center= 5.6D-01, 3.9D-01, -1.3D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -2.421154 4 O s 39 2.286988 2 C s
# 126 -1.794992 5 O s 87 1.733410 3 C dzz
# 64 1.371612 3 C s 144 -1.297901 5 O dyz
# 68 -1.220236 3 C s 128 -1.222042 5 O py
# 35 -1.198041 2 C s 138 1.201055 5 O dyz
#
# Vector 172 Occ=0.000000D+00 E= 7.437100D+00
# MO Center= 5.0D-01, 3.1D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.722642 3 C dyz 186 -1.481788 8 H s
# 141 1.324343 5 O dxy 84 1.311326 3 C dxz
# 135 -1.309802 5 O dxy 126 1.182290 5 O s
# 145 -0.931637 5 O dzz 115 0.859293 4 O dyz
# 128 -0.777515 5 O py 109 -0.745547 4 O dyz
#
# Vector 173 Occ=0.000000D+00 E= 8.672142D+00
# MO Center= -8.4D-02, -3.9D-01, 6.6D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.824974 2 C s 35 5.462716 2 C s
# 47 -3.121393 2 C dxx 50 -3.114270 2 C dyy
# 52 -3.121447 2 C dzz 53 -3.038774 2 C dxx
# 56 -3.002362 2 C dyy 58 -3.014225 2 C dzz
# 31 -1.767324 2 C s 14 -1.440118 1 F s
#
# Vector 174 Occ=0.000000D+00 E= 8.759388D+00
# MO Center= 5.5D-01, 4.4D-01, -3.6D-01, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.691347 3 C s 64 5.679116 3 C s
# 76 -3.064105 3 C dxx 79 -3.074926 3 C dyy
# 81 -3.048497 3 C dzz 85 -2.851497 3 C dyy
# 82 -2.835056 3 C dxx 87 -2.793177 3 C dzz
# 39 -2.331809 2 C s 60 -1.733501 3 C s
#
# Vector 175 Occ=0.000000D+00 E= 9.016171D+00
# MO Center= -8.7D-01, -6.0D-01, 7.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.789491 1 F dxz 165 -0.622175 6 F dxz
# 22 -0.614873 1 F dyz 168 -0.553132 6 F dzz
# 21 0.533460 1 F dyy 166 0.516575 6 F dyy
# 164 0.483586 6 F dxy 19 -0.404058 1 F dxy
# 26 -0.382160 1 F dxz 28 0.294147 1 F dyz
#
# Vector 176 Occ=0.000000D+00 E= 9.055398D+00
# MO Center= -9.0D-01, -2.2D-01, 1.0D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.949688 6 F dyz 165 0.618136 6 F dxz
# 20 0.608489 1 F dxz 163 0.590639 6 F dxx
# 166 -0.488577 6 F dyy 64 0.461669 3 C s
# 173 -0.456330 6 F dyz 22 -0.433982 1 F dyz
# 18 -0.402784 1 F dxx 164 0.401937 6 F dxy
#
# Vector 177 Occ=0.000000D+00 E= 9.103016D+00
# MO Center= -8.9D-01, -3.9D-01, 9.0D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 -0.981961 6 F dxy 20 0.923909 1 F dxz
# 167 -0.659267 6 F dyz 176 -0.649130 7 H s
# 57 -0.572494 2 C dyz 68 0.529235 3 C s
# 22 -0.500221 1 F dyz 168 0.491628 6 F dzz
# 170 0.489155 6 F dxy 26 -0.473587 1 F dxz
#
# Vector 178 Occ=0.000000D+00 E= 9.148052D+00
# MO Center= -8.4D-01, -8.7D-01, 5.0D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 18 0.758113 1 F dxx 64 0.719003 3 C s
# 165 0.719866 6 F dxz 167 0.698333 6 F dyz
# 23 -0.674754 1 F dzz 20 0.626232 1 F dxz
# 24 -0.446139 1 F dxx 126 0.426999 5 O s
# 19 -0.406284 1 F dxy 171 -0.393417 6 F dxz
#
# Vector 179 Occ=0.000000D+00 E= 9.168802D+00
# MO Center= -8.6D-01, -6.8D-01, 6.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.953808 1 F dxy 22 -0.900131 1 F dyz
# 43 0.754609 2 C s 72 -0.720734 3 C s
# 39 0.658854 2 C s 163 -0.590792 6 F dxx
# 68 -0.563677 3 C s 167 0.546789 6 F dyz
# 25 -0.534567 1 F dxy 14 -0.529014 1 F s
#
# Vector 180 Occ=0.000000D+00 E= 9.305901D+00
# MO Center= -8.6D-01, -4.8D-01, 8.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.964683 2 C s 68 -0.803175 3 C s
# 168 0.707523 6 F dzz 97 -0.693535 4 O s
# 21 0.599449 1 F dyy 164 0.555473 6 F dxy
# 166 -0.556292 6 F dyy 22 -0.552251 1 F dyz
# 42 -0.535508 2 C pz 23 -0.531042 1 F dzz
#
# Vector 181 Occ=0.000000D+00 E= 9.373093D+00
# MO Center= -8.6D-01, -5.8D-01, 7.5D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.923186 1 F dxz 165 -0.909689 6 F dxz
# 164 0.750080 6 F dxy 56 0.628512 2 C dyy
# 26 -0.598284 1 F dxz 171 0.593318 6 F dxz
# 58 -0.575781 2 C dzz 21 -0.549433 1 F dyy
# 83 0.510559 3 C dxy 43 -0.491407 2 C s
#
# Vector 182 Occ=0.000000D+00 E= 9.502428D+00
# MO Center= -8.5D-01, -5.4D-01, 7.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.873854 2 C s 58 -0.937147 2 C dzz
# 19 -0.870258 1 F dxy 167 0.776961 6 F dyz
# 22 0.759905 1 F dyz 64 0.650563 3 C s
# 163 -0.617451 6 F dxx 25 0.611324 1 F dxy
# 173 -0.581083 6 F dyz 28 -0.567173 1 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.738712D+00
# MO Center= -8.0D-01, -1.4D+00, 1.3D-01, r^2= 4.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.475058 1 F s 39 1.374303 2 C s
# 19 -1.340594 1 F dxy 43 -1.193549 2 C s
# 22 -1.134243 1 F dyz 25 1.136538 1 F dxy
# 56 -1.130282 2 C dyy 12 1.074003 1 F py
# 72 1.060009 3 C s 53 -1.034136 2 C dxx
#
# Vector 184 Occ=0.000000D+00 E= 9.741692D+00
# MO Center= -9.3D-01, 2.8D-01, 1.4D+00, r^2= 4.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.394409 6 F s 39 1.748655 2 C s
# 165 1.262303 6 F dxz 164 1.182085 6 F dxy
# 171 -1.072158 6 F dxz 167 -1.065568 6 F dyz
# 170 -1.008702 6 F dxy 58 -0.988713 2 C dzz
# 53 -0.979889 2 C dxx 68 -0.905978 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 1.757844D+01
# MO Center= 5.4D-01, 3.6D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.810133 5 O s 126 4.629817 5 O s
# 93 3.937103 4 O s 97 3.060096 4 O s
# 134 -2.856450 5 O dxx 137 -2.850905 5 O dyy
# 139 -2.859879 5 O dzz 72 2.681971 3 C s
# 145 -2.279734 5 O dzz 140 -2.250019 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.775009D+01
# MO Center= 1.0D+00, 1.1D+00, -5.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.564787 4 O s 97 6.062279 4 O s
# 122 -3.825817 5 O s 126 -3.655492 5 O s
# 105 -2.862918 4 O dxx 108 -2.866739 4 O dyy
# 110 -2.860902 4 O dzz 116 -2.414957 4 O dzz
# 111 -2.385632 4 O dxx 114 -2.351226 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.288430D+01
# MO Center= -9.1D-01, -2.9D-01, 9.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.850211 6 F s 6 -4.987670 1 F s
# 155 4.386508 6 F s 10 -3.161763 1 F s
# 163 -2.714871 6 F dxx 166 -2.719972 6 F dyy
# 168 -2.714001 6 F dzz 169 -2.212656 6 F dxx
# 174 -2.219758 6 F dzz 172 -2.201511 6 F dyy
#
# Vector 188 Occ=0.000000D+00 E= 2.310800D+01
# MO Center= -8.7D-01, -8.2D-01, 5.7D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.805855 1 F s 151 4.967677 6 F s
# 10 4.890573 1 F s 43 3.675856 2 C s
# 155 3.556105 6 F s 18 -2.733931 1 F dxx
# 21 -2.725580 1 F dyy 23 -2.729262 1 F dzz
# 72 -2.307795 3 C s 27 -2.296186 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.527126D+01
# MO Center= 3.6D-01, 1.5D-01, -3.9D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.824699 3 C s 39 6.882014 2 C s
# 64 4.660681 3 C s 60 -3.685698 3 C s
# 35 3.208906 2 C s 31 -2.681736 2 C s
# 82 -2.433685 3 C dxx 87 -2.378946 3 C dzz
# 85 -2.334190 3 C dyy 76 -2.258393 3 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 3.572122D+01
# MO Center= 1.5D-01, -1.1D-01, 3.0D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.142347 2 C s 68 -7.835395 3 C s
# 31 -3.731395 2 C s 35 3.443183 2 C s
# 53 -3.091574 2 C dxx 56 -3.089918 2 C dyy
# 58 -3.073648 2 C dzz 60 2.698629 3 C s
# 64 -2.488719 3 C s 47 -2.305143 2 C dxx
#
# Vector 191 Occ=0.000000D+00 E= 6.678890D+01
# MO Center= 6.5D-01, 5.1D-01, -1.2D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.368794 5 O s 126 4.106500 5 O s
# 97 3.657512 4 O s 118 -3.457841 5 O s
# 93 3.174940 4 O s 72 3.009834 3 C s
# 89 -2.582031 4 O s 117 2.169284 5 O s
# 130 -2.087024 5 O s 145 -1.901136 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.715004D+01
# MO Center= 9.4D-01, 9.1D-01, -7.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.687373 4 O s 126 -4.200567 5 O s
# 93 4.138716 4 O s 89 -3.480389 4 O s
# 122 -3.116602 5 O s 118 2.604023 5 O s
# 88 2.173705 4 O s 116 -2.040499 4 O dzz
# 111 -2.029623 4 O dxx 114 -2.004506 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.477035D+01
# MO Center= -9.1D-01, -2.6D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.248303 6 F s 155 3.775276 6 F s
# 147 -3.423625 6 F s 6 -2.977321 1 F s
# 10 -2.605991 1 F s 2 2.401404 1 F s
# 146 2.254638 6 F s 169 -1.713586 6 F dxx
# 174 -1.719617 6 F dzz 172 -1.704856 6 F dyy
#
# Vector 194 Occ=0.000000D+00 E= 8.558264D+01
# MO Center= -8.7D-01, -8.5D-01, 5.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.324684 1 F s 6 4.301231 1 F s
# 2 -3.471568 1 F s 43 3.406905 2 C s
# 151 3.025838 6 F s 155 3.039316 6 F s
# 147 -2.434743 6 F s 1 2.264898 1 F s
# 72 -2.150974 3 C s 27 -1.820439 1 F dyy
#
#
# center of mass
# --------------
# x = -0.04152023 y = 0.00977719 z = 0.03729723
#
# moments of inertia (a.u.)
# ------------------
# 621.047555798330 -173.609765299242 148.393679076382
# -173.609765299242 568.651195901820 16.466351982666
# 148.393679076382 16.466351982666 496.716712368903
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.252994 -0.126497 -0.126497 0.000000
# 1 0 1 0 -1.151433 -0.575716 -0.575716 -0.000000
# 1 0 0 1 0.086251 0.043126 0.043126 -0.000000
#
# 2 2 0 0 -26.271040 -67.855666 -67.855666 109.440292
# 2 1 1 0 -2.750144 -43.720705 -43.720705 84.691266
# 2 1 0 1 2.779952 35.944070 35.944070 -69.108187
# 2 0 2 0 -26.458519 -81.191243 -81.191243 135.923966
# 2 0 1 1 0.716491 4.606458 4.606458 -8.496424
# 2 0 0 2 -24.660709 -101.014994 -101.014994 177.369278
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.542190 -2.660846 0.197287 0.001317 0.005917 0.002007
# 2 C -0.152656 -0.755964 1.265076 -0.000730 0.003579 -0.019050
# 3 C 1.079861 0.837151 -0.784010 -0.015308 -0.034214 0.025513
# 4 O 2.443280 2.666462 -0.413756 0.028887 0.041607 0.000805
# 5 O 0.527646 -0.001907 -3.156996 0.000489 0.000038 -0.010297
# 6 F -1.789007 0.577767 2.727894 -0.007287 -0.003407 0.004286
# 7 H 1.299296 -1.616300 2.455339 0.002694 -0.001409 -0.001320
# 8 H -0.649162 -1.439553 -3.102345 -0.010061 -0.012112 -0.001944
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 8.52 |
# ----------------------------------------
# | WALL | 0.01 | 8.54 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -427.69755347 0.0D+00 0.05010 0.01185 0.00000 0.00000 54.3
#
#
#
#
# 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 1.36970 -0.00589
# 2 Stretch 2 3 1.52049 -0.01091
# 3 Stretch 2 6 1.35910 0.00532
# 4 Stretch 2 7 1.09286 0.00172
# 5 Stretch 3 4 1.22312 0.05010
# 6 Stretch 3 5 1.36360 0.01726
# 7 Stretch 5 8 0.98357 0.01568
# 8 Bend 1 2 3 110.12864 -0.00196
# 9 Bend 1 2 6 105.96817 -0.00329
# 10 Bend 1 2 7 107.97531 0.00076
# 11 Bend 2 3 4 125.28277 0.00944
# 12 Bend 2 3 5 112.59835 -0.00996
# 13 Bend 3 2 6 113.05104 0.00689
# 14 Bend 3 2 7 109.90217 -0.00212
# 15 Bend 3 5 8 111.12863 0.00236
# 16 Bend 4 3 5 122.11607 0.00053
# 17 Bend 6 2 7 109.63377 -0.00051
# 18 Torsion 1 2 3 4 -179.67509 -0.00028
# 19 Torsion 1 2 3 5 -0.27666 0.00038
# 20 Torsion 2 3 5 8 3.05793 -0.00025
# 21 Torsion 4 3 2 6 62.00561 0.00077
# 22 Torsion 4 3 2 7 -60.84251 -0.00186
# 23 Torsion 4 3 5 8 -177.52187 0.00045
# 24 Torsion 5 3 2 6 -118.59597 0.00143
# 25 Torsion 5 3 2 7 118.55592 -0.00120
#
# 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=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 55.1
# Time prior to 1st pass: 55.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.6925678612 -6.77D+02 1.36D-03 5.93D-02 59.2
# d= 0,ls=0.0,diis 2 -427.7004648659 -7.90D-03 2.87D-04 4.25D-03 63.2
# d= 0,ls=0.0,diis 3 -427.7004672146 -2.35D-06 1.57D-04 4.48D-03 67.1
# d= 0,ls=0.0,diis 4 -427.7008270802 -3.60D-04 3.55D-05 2.34D-04 71.0
# d= 0,ls=0.0,diis 5 -427.7008453614 -1.83D-05 1.06D-05 1.37D-05 75.1
# d= 0,ls=0.0,diis 6 -427.7008467425 -1.38D-06 2.41D-06 9.70D-07 79.0
# d= 0,ls=0.0,diis 7 -427.7008468041 -6.16D-08 9.67D-07 2.11D-07 83.0
#
#
# Total DFT energy = -427.700846804116
# One electron energy = -1084.304806524841
# Coulomb energy = 456.939575887010
# Exchange-Corr. energy = -49.730983991645
# Nuclear repulsion energy = 249.395367825360
#
# Numeric. integr. density = 48.000002408472
#
# Total iterative time = 27.8s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474067D+01
# MO Center= -8.3D-01, -1.5D+00, 1.8D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548708 1 F s 2 0.466974 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473419D+01
# MO Center= -9.0D-01, 3.6D-01, 1.4D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548704 6 F s 147 0.466993 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921185D+01
# MO Center= 3.0D-01, 4.1D-02, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552665 5 O s 118 0.463392 5 O s
# 126 0.032346 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.915433D+01
# MO Center= 1.2D+00, 1.3D+00, -1.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552643 4 O s 89 0.463372 4 O s
# 97 0.039430 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038389D+01
# MO Center= -8.0D-02, -4.2D-01, 6.9D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565412 2 C s 31 0.453249 2 C s
# 39 0.083299 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.034436D+01
# MO Center= 5.4D-01, 4.2D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565185 3 C s 60 0.453162 3 C s
# 68 0.080136 3 C s 64 0.027591 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.300540D+00
# MO Center= -7.4D-01, -5.3D-01, 7.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.379910 1 F s 151 0.377462 6 F s
# 10 0.286240 1 F s 155 0.273807 6 F s
# 35 0.161086 2 C s 2 -0.127135 1 F s
# 147 -0.125850 6 F s 1 -0.082799 1 F s
# 146 -0.081931 6 F s 31 -0.067258 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.243563D+00
# MO Center= -7.7D-01, -5.3D-01, 7.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.416776 1 F s 151 -0.418393 6 F s
# 10 0.288588 1 F s 155 -0.280988 6 F s
# 2 -0.137325 1 F s 147 0.137417 6 F s
# 1 -0.089346 1 F s 146 0.089408 6 F s
# 37 -0.068247 2 C py 33 -0.052100 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.151572D+00
# MO Center= 5.5D-01, 4.1D-01, -9.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.388465 5 O s 93 0.284391 4 O s
# 64 0.237714 3 C s 126 0.230523 5 O s
# 97 0.152419 4 O s 118 -0.130192 5 O s
# 68 0.106182 3 C s 60 -0.101874 3 C s
# 89 -0.096819 4 O s 117 -0.084470 5 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.075228D+00
# MO Center= 6.9D-01, 6.0D-01, -7.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.389169 4 O s 122 -0.351268 5 O s
# 97 0.256467 4 O s 126 -0.210946 5 O s
# 89 -0.133570 4 O s 118 0.117301 5 O s
# 66 0.095149 3 C py 88 -0.086820 4 O s
# 64 0.083953 3 C s 62 0.083472 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.773170D-01
# MO Center= -8.2D-02, -3.0D-01, 4.4D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.431325 2 C s 64 0.179060 3 C s
# 151 -0.168100 6 F s 6 -0.163425 1 F s
# 155 -0.153027 6 F s 10 -0.149286 1 F s
# 31 -0.139372 2 C s 43 -0.120570 2 C s
# 93 -0.113264 4 O s 30 -0.091787 2 C s
#
# Vector 12 Occ=2.000000D+00 E=-6.608456D-01
# MO Center= 2.0D-01, 1.4D-02, -1.0D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.267259 3 C s 125 0.192277 5 O pz
# 124 0.180727 5 O py 93 -0.146378 4 O s
# 186 -0.145717 8 H s 97 -0.138749 4 O s
# 123 0.134592 5 O px 121 0.130802 5 O pz
# 129 0.129179 5 O pz 185 -0.129084 8 H s
#
# Vector 13 Occ=2.000000D+00 E=-6.300332D-01
# MO Center= -1.7D-01, -2.9D-01, 9.6D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.175916 1 F pz 153 -0.153482 6 F py
# 67 -0.147112 3 C pz 13 0.146313 1 F pz
# 38 0.146318 2 C pz 37 -0.135301 2 C py
# 5 0.122362 1 F pz 64 -0.122560 3 C s
# 157 -0.121015 6 F py 124 0.111729 5 O py
#
# Vector 14 Occ=2.000000D+00 E=-5.994604D-01
# MO Center= -3.1D-01, -4.0D-01, 8.6D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.218166 2 C px 154 0.215280 6 F pz
# 158 0.171629 6 F pz 8 -0.167096 1 F py
# 150 0.149290 6 F pz 32 0.148165 2 C px
# 39 0.147027 2 C s 12 -0.141260 1 F py
# 176 0.126966 7 H s 43 0.122753 2 C s
#
# Vector 15 Occ=2.000000D+00 E=-5.921601D-01
# MO Center= -7.0D-01, -5.8D-01, 6.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 -0.219958 6 F px 8 0.214721 1 F py
# 7 0.182489 1 F px 156 -0.167074 6 F px
# 12 0.163867 1 F py 37 -0.160898 2 C py
# 38 -0.152541 2 C pz 148 -0.151721 6 F px
# 4 0.148330 1 F py 11 0.140790 1 F px
#
# Vector 16 Occ=2.000000D+00 E=-4.968535D-01
# MO Center= 6.7D-01, 7.2D-01, -1.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.270714 4 O s 93 0.231801 4 O s
# 95 0.221823 4 O py 9 -0.168524 1 F pz
# 94 0.168303 4 O px 91 0.160259 4 O py
# 13 -0.145533 1 F pz 64 -0.144912 3 C s
# 99 0.142957 4 O py 125 0.122132 5 O pz
#
# Vector 17 Occ=2.000000D+00 E=-4.906962D-01
# MO Center= -4.9D-03, 1.5D-01, -1.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.193593 6 F py 7 0.169332 1 F px
# 157 0.161555 6 F py 124 0.154669 5 O py
# 11 0.140283 1 F px 149 0.134823 6 F py
# 65 -0.130667 3 C px 66 0.129429 3 C py
# 94 -0.126425 4 O px 128 0.124708 5 O py
#
# Vector 18 Occ=2.000000D+00 E=-4.749526D-01
# MO Center= 5.8D-03, 1.5D-01, -3.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.215300 5 O px 154 -0.195480 6 F pz
# 127 0.172274 5 O px 158 -0.171832 6 F pz
# 119 0.147840 5 O px 65 0.146937 3 C px
# 125 -0.138468 5 O pz 150 -0.135703 6 F pz
# 153 0.133478 6 F py 126 0.130352 5 O s
#
# Vector 19 Occ=2.000000D+00 E=-4.709625D-01
# MO Center= -3.2D-01, -3.2D-01, 3.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.269669 1 F pz 13 0.238447 1 F pz
# 5 0.189263 1 F pz 154 -0.150066 6 F pz
# 152 -0.148423 6 F px 8 -0.141566 1 F py
# 158 -0.129358 6 F pz 12 -0.128123 1 F py
# 97 0.128501 4 O s 156 -0.124470 6 F px
#
# Vector 20 Occ=2.000000D+00 E=-4.547152D-01
# MO Center= -5.2D-01, -6.4D-01, 2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.254849 1 F px 8 -0.232051 1 F py
# 11 0.231308 1 F px 12 -0.201302 1 F py
# 3 0.178725 1 F px 153 -0.169187 6 F py
# 4 -0.161685 1 F py 157 -0.147549 6 F py
# 154 -0.137850 6 F pz 126 -0.120546 5 O s
#
# Vector 21 Occ=2.000000D+00 E=-4.382536D-01
# MO Center= -3.6D-01, -1.2D-01, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.259799 6 F px 156 0.231156 6 F px
# 9 0.209226 1 F pz 13 0.185328 1 F pz
# 148 0.181060 6 F px 124 -0.156453 5 O py
# 5 0.145709 1 F pz 153 0.138419 6 F py
# 125 0.136546 5 O pz 126 -0.124815 5 O s
#
# Vector 22 Occ=2.000000D+00 E=-4.046143D-01
# MO Center= 4.7D-02, 6.1D-02, 2.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.186248 6 F pz 96 0.179386 4 O pz
# 153 -0.166814 6 F py 158 0.166279 6 F pz
# 176 -0.158571 7 H s 100 0.150442 4 O pz
# 157 -0.150311 6 F py 126 0.136684 5 O s
# 150 0.130606 6 F pz 92 0.123054 4 O pz
#
# Vector 23 Occ=2.000000D+00 E=-3.633047D-01
# MO Center= 6.9D-01, 5.9D-01, -9.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 -0.255937 5 O px 94 0.237476 4 O px
# 127 -0.228832 5 O px 124 0.203794 5 O py
# 98 0.195784 4 O px 128 0.183824 5 O py
# 95 -0.176339 4 O py 119 -0.174377 5 O px
# 90 0.161156 4 O px 99 -0.146484 4 O py
#
# Vector 24 Occ=2.000000D+00 E=-3.194586D-01
# MO Center= 8.2D-01, 8.3D-01, -2.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.359660 4 O pz 100 0.314310 4 O pz
# 92 0.248248 4 O pz 125 0.145174 5 O pz
# 38 0.121183 2 C pz 86 0.111850 3 C dyz
# 129 0.104087 5 O pz 35 -0.099293 2 C s
# 121 0.099042 5 O pz 34 0.088445 2 C pz
#
# Vector 25 Occ=0.000000D+00 E=-4.916873D-02
# MO Center= 4.6D-01, 3.5D-01, -4.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.683769 2 C s 178 -0.592238 7 H s
# 69 0.416098 3 C px 177 -0.335684 7 H s
# 44 0.327810 2 C px 65 0.265425 3 C px
# 70 -0.229211 3 C py 98 -0.219464 4 O px
# 40 0.217335 2 C px 94 -0.192999 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.047833D-02
# MO Center= -8.7D-02, -1.2D+00, -1.1D+00, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.190194 2 C s 188 -1.093661 8 H s
# 178 -1.051534 7 H s 44 0.389471 2 C px
# 75 -0.275266 3 C pz 46 0.244656 2 C pz
# 73 -0.217452 3 C px 14 0.203791 1 F s
# 45 0.204752 2 C py 126 0.202670 5 O s
#
# Vector 27 Occ=0.000000D+00 E= 5.296520D-03
# MO Center= 9.6D-01, -1.3D+00, 8.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.151590 2 C s 178 -2.951127 7 H s
# 188 1.143181 8 H s 72 -1.116602 3 C s
# 44 0.577601 2 C px 39 0.526285 2 C s
# 177 -0.472132 7 H s 46 0.362164 2 C pz
# 74 0.319506 3 C py 14 -0.306806 1 F s
#
# Vector 28 Occ=0.000000D+00 E= 3.214907D-02
# MO Center= 5.1D-01, 5.3D-02, 1.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.175844 2 C s 72 -1.571879 3 C s
# 45 1.499589 2 C py 101 -1.334252 4 O s
# 68 1.005379 3 C s 75 -0.875537 3 C pz
# 73 0.824242 3 C px 74 0.824794 3 C py
# 14 0.745343 1 F s 39 -0.662484 2 C s
#
# Vector 29 Occ=0.000000D+00 E= 3.804989D-02
# MO Center= -5.7D-01, -1.9D-01, 1.1D+00, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.709446 3 C s 39 1.669775 2 C s
# 43 -1.494321 2 C s 44 -1.313698 2 C px
# 159 -1.114807 6 F s 46 0.928735 2 C pz
# 75 0.730713 3 C pz 178 0.450093 7 H s
# 68 -0.400682 3 C s 130 0.374244 5 O s
#
# Vector 30 Occ=0.000000D+00 E= 5.998665D-02
# MO Center= -1.0D-02, 8.8D-02, -7.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.525084 2 C s 188 -2.246852 8 H s
# 72 2.052444 3 C s 101 -1.579262 4 O s
# 68 1.146463 3 C s 75 -1.075387 3 C pz
# 46 -0.973468 2 C pz 178 -0.960091 7 H s
# 130 -0.898084 5 O s 14 -0.872059 1 F s
#
# Vector 31 Occ=0.000000D+00 E= 7.731453D-02
# MO Center= 1.7D-01, 1.6D-01, -3.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 2.467788 3 C px 72 -2.068814 3 C s
# 75 1.956575 3 C pz 46 -1.932891 2 C pz
# 44 -1.909483 2 C px 130 1.545233 5 O s
# 39 1.301553 2 C s 68 -1.174550 3 C s
# 178 1.048435 7 H s 101 -0.969731 4 O s
#
# Vector 32 Occ=0.000000D+00 E= 8.069021D-02
# MO Center= 4.5D-01, 2.8D-01, -5.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.320350 2 C s 75 -2.064443 3 C pz
# 73 1.836650 3 C px 46 1.418310 2 C pz
# 72 -1.222323 3 C s 178 -1.112100 7 H s
# 187 -0.760126 8 H s 74 0.706911 3 C py
# 68 0.676438 3 C s 45 -0.560952 2 C py
#
# Vector 33 Occ=0.000000D+00 E= 8.742216D-02
# MO Center= 5.6D-01, 7.6D-02, -2.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.802921 3 C s 43 -5.818582 2 C s
# 74 -4.701675 3 C py 130 -2.859239 5 O s
# 46 2.656590 2 C pz 188 -1.848267 8 H s
# 73 -1.509446 3 C px 178 -1.100801 7 H s
# 44 -0.908945 2 C px 159 -0.823017 6 F s
#
# Vector 34 Occ=0.000000D+00 E= 9.995162D-02
# MO Center= 3.9D-01, -2.0D-01, 9.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.595433 7 H s 43 -4.696115 2 C s
# 46 -2.717488 2 C pz 72 -2.702007 3 C s
# 44 -2.265213 2 C px 101 2.202735 4 O s
# 75 -2.148362 3 C pz 45 1.637712 2 C py
# 39 -1.331422 2 C s 177 1.260981 7 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.140360D-01
# MO Center= 5.3D-01, -7.2D-01, 7.7D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.184383 3 C s 178 -3.970858 7 H s
# 45 -2.524333 2 C py 68 -1.697385 3 C s
# 46 1.512626 2 C pz 73 -1.482486 3 C px
# 43 1.281911 2 C s 44 1.084322 2 C px
# 130 -1.040198 5 O s 39 0.872188 2 C s
#
# Vector 36 Occ=0.000000D+00 E= 1.237821D-01
# MO Center= -1.9D-01, -7.2D-01, -1.6D+00, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -12.288472 3 C s 43 11.514583 2 C s
# 75 -4.316258 3 C pz 46 -3.153497 2 C pz
# 187 2.608478 8 H s 188 -2.474496 8 H s
# 45 2.440582 2 C py 178 2.074290 7 H s
# 74 1.778873 3 C py 73 1.383591 3 C px
#
# Vector 37 Occ=0.000000D+00 E= 1.291587D-01
# MO Center= 2.1D-01, -1.7D-01, 3.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.950763 2 C s 72 -29.305813 3 C s
# 75 -6.859466 3 C pz 46 -6.022865 2 C pz
# 45 4.907797 2 C py 74 4.276304 3 C py
# 44 3.723296 2 C px 73 3.477815 3 C px
# 159 -1.802613 6 F s 178 -1.789619 7 H s
#
# Vector 38 Occ=0.000000D+00 E= 1.437082D-01
# MO Center= 2.4D-01, -5.8D-01, 5.5D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.512463 2 C s 43 3.821039 2 C s
# 177 -2.663434 7 H s 72 -2.277559 3 C s
# 44 1.935249 2 C px 75 -1.168608 3 C pz
# 73 -0.997824 3 C px 159 -0.986970 6 F s
# 42 0.752374 2 C pz 160 -0.570080 6 F px
#
# Vector 39 Occ=0.000000D+00 E= 1.720311D-01
# MO Center= 3.1D-02, -2.2D-01, 6.9D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.609033 2 C s 72 -3.577462 3 C s
# 39 2.953728 2 C s 177 -1.624406 7 H s
# 75 -1.445736 3 C pz 68 -1.257215 3 C s
# 40 1.076269 2 C px 44 1.017548 2 C px
# 159 -0.980576 6 F s 70 0.964410 3 C py
#
# Vector 40 Occ=0.000000D+00 E= 1.913139D-01
# MO Center= -9.2D-02, 2.4D-02, -7.9D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.917956 3 C s 43 -9.384304 2 C s
# 68 -4.485390 3 C s 46 4.019823 2 C pz
# 39 2.596611 2 C s 74 -2.217123 3 C py
# 178 -1.939861 7 H s 73 -1.774774 3 C px
# 45 -1.678656 2 C py 133 1.592335 5 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.030102D-01
# MO Center= 2.8D-01, -8.4D-02, -1.1D+00, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.376698 3 C s 39 3.278920 2 C s
# 133 -2.406323 5 O pz 130 -2.308321 5 O s
# 71 -1.691564 3 C pz 188 -1.685302 8 H s
# 45 -1.163980 2 C py 177 -1.075502 7 H s
# 68 0.964545 3 C s 178 -0.926032 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 2.065819D-01
# MO Center= 7.0D-02, 1.2D-01, 2.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.769723 3 C s 43 15.612457 2 C s
# 101 3.055758 4 O s 75 -2.883927 3 C pz
# 68 -2.467898 3 C s 177 -2.448306 7 H s
# 44 2.422584 2 C px 130 2.428337 5 O s
# 46 -2.383977 2 C pz 45 2.059300 2 C py
#
# Vector 43 Occ=0.000000D+00 E= 2.198688D-01
# MO Center= 4.1D-01, 4.9D-01, -2.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.254342 2 C s 72 -7.736329 3 C s
# 68 3.312427 3 C s 101 -2.368053 4 O s
# 75 -2.221424 3 C pz 130 2.222406 5 O s
# 44 2.163918 2 C px 177 -2.108132 7 H s
# 39 -1.811772 2 C s 187 -1.787427 8 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.343528D-01
# MO Center= -2.9D-02, 3.8D-01, 3.0D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.787986 2 C s 159 -2.056422 6 F s
# 130 -1.810013 5 O s 43 1.763878 2 C s
# 187 1.275935 8 H s 104 -1.169801 4 O pz
# 35 -1.160308 2 C s 75 1.155352 3 C pz
# 160 -1.137015 6 F px 103 -1.122036 4 O py
#
# Vector 45 Occ=0.000000D+00 E= 2.636060D-01
# MO Center= 2.8D-01, 5.0D-01, -3.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.773477 2 C s 73 -2.196187 3 C px
# 102 1.990144 4 O px 72 1.941460 3 C s
# 159 -1.411764 6 F s 14 -1.310814 1 F s
# 16 -1.222169 1 F py 101 -1.138818 4 O s
# 188 -0.884108 8 H s 132 -0.876479 5 O py
#
# Vector 46 Occ=0.000000D+00 E= 2.704915D-01
# MO Center= 2.3D-01, -1.7D-01, -7.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.647933 2 C s 43 5.436933 2 C s
# 14 -3.201646 1 F s 101 -2.854221 4 O s
# 75 -2.083157 3 C pz 132 -1.989961 5 O py
# 187 -1.989580 8 H s 131 -1.972476 5 O px
# 188 -1.808710 8 H s 16 -1.734064 1 F py
#
# Vector 47 Occ=0.000000D+00 E= 2.773690D-01
# MO Center= 2.6D-01, 9.5D-01, -3.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.453156 2 C s 72 -10.362904 3 C s
# 39 -4.717068 2 C s 74 4.722260 3 C py
# 75 -2.433544 3 C pz 44 2.380648 2 C px
# 103 -2.128785 4 O py 132 -2.034825 5 O py
# 46 -1.956205 2 C pz 14 1.915636 1 F s
#
# Vector 48 Occ=0.000000D+00 E= 2.932753D-01
# MO Center= 3.5D-01, 3.4D-01, -4.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.734281 3 C s 43 -11.247103 2 C s
# 130 -5.699811 5 O s 75 4.787846 3 C pz
# 68 4.419282 3 C s 73 -4.087394 3 C px
# 74 -3.826820 3 C py 187 2.957438 8 H s
# 46 2.839190 2 C pz 133 -2.536096 5 O pz
#
# Vector 49 Occ=0.000000D+00 E= 2.952278D-01
# MO Center= 6.0D-01, 2.7D-01, -2.4D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.103538 3 C s 43 -10.003499 2 C s
# 101 -5.691525 4 O s 130 -4.958606 5 O s
# 68 4.132824 3 C s 187 3.882690 8 H s
# 39 -2.929435 2 C s 132 2.640029 5 O py
# 44 -2.595280 2 C px 74 -2.341309 3 C py
#
# Vector 50 Occ=0.000000D+00 E= 3.042705D-01
# MO Center= -1.1D-01, 6.7D-01, 3.0D-01, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.985826 2 C s 43 -2.972349 2 C s
# 72 2.289918 3 C s 101 -2.263111 4 O s
# 160 -1.399375 6 F px 104 1.382164 4 O pz
# 131 1.355045 5 O px 132 1.359785 5 O py
# 187 1.182155 8 H s 159 -0.972560 6 F s
#
# Vector 51 Occ=0.000000D+00 E= 3.116984D-01
# MO Center= 4.5D-01, 3.2D-01, -7.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 12.002206 5 O s 72 -8.664063 3 C s
# 68 -5.844678 3 C s 187 -4.492818 8 H s
# 75 3.140527 3 C pz 73 2.973522 3 C px
# 74 2.882312 3 C py 43 2.275599 2 C s
# 188 2.093935 8 H s 133 1.832115 5 O pz
#
# Vector 52 Occ=0.000000D+00 E= 3.252634D-01
# MO Center= -4.4D-01, -5.7D-01, 4.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.297013 2 C s 74 2.704431 3 C py
# 72 -2.381681 3 C s 46 -2.204398 2 C pz
# 45 -2.141777 2 C py 101 -1.807047 4 O s
# 14 -1.790325 1 F s 39 1.701395 2 C s
# 16 1.558781 1 F py 162 1.540872 6 F pz
#
# Vector 53 Occ=0.000000D+00 E= 3.382911D-01
# MO Center= -7.8D-01, -8.6D-02, 5.0D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 3.832866 5 O s 39 3.259437 2 C s
# 46 2.855892 2 C pz 178 -2.777992 7 H s
# 101 -2.357349 4 O s 44 2.273234 2 C px
# 161 1.843622 6 F py 133 1.788074 5 O pz
# 45 -1.712347 2 C py 72 1.533646 3 C s
#
# Vector 54 Occ=0.000000D+00 E= 3.458391D-01
# MO Center= -6.4D-01, -8.7D-01, 3.4D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.147156 3 C s 178 -3.360431 7 H s
# 45 -3.261547 2 C py 187 -3.014913 8 H s
# 46 2.877553 2 C pz 75 2.757471 3 C pz
# 39 -2.545324 2 C s 17 -2.406611 1 F pz
# 68 2.288199 3 C s 130 1.766468 5 O s
#
# Vector 55 Occ=0.000000D+00 E= 3.628510D-01
# MO Center= 8.6D-02, -1.3D-01, 1.4D+00, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.488480 2 C s 178 -5.688298 7 H s
# 159 -5.349923 6 F s 39 5.284150 2 C s
# 72 -3.597875 3 C s 177 -3.284777 7 H s
# 14 -2.986814 1 F s 44 2.754041 2 C px
# 130 -2.706704 5 O s 101 -2.653885 4 O s
#
# Vector 56 Occ=0.000000D+00 E= 3.747003D-01
# MO Center= -2.2D-02, 2.7D-01, 1.8D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -17.941693 3 C s 43 16.906961 2 C s
# 68 -5.539607 3 C s 130 4.632474 5 O s
# 101 4.397977 4 O s 75 -4.036637 3 C pz
# 159 -3.808310 6 F s 46 -3.616735 2 C pz
# 74 3.291875 3 C py 73 3.138583 3 C px
#
# Vector 57 Occ=0.000000D+00 E= 3.986537D-01
# MO Center= -4.5D-01, -4.3D-01, -2.3D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.825229 2 C s 72 -8.444730 3 C s
# 14 -6.369913 1 F s 130 3.552453 5 O s
# 159 2.895857 6 F s 187 2.587867 8 H s
# 101 -2.426887 4 O s 68 -2.194970 3 C s
# 133 1.951066 5 O pz 16 -1.920947 1 F py
#
# Vector 58 Occ=0.000000D+00 E= 4.229686D-01
# MO Center= 5.1D-01, 3.3D-01, 7.9D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 12.091727 3 C s 39 -6.781806 2 C s
# 101 -6.553522 4 O s 159 2.706816 6 F s
# 41 -2.564418 2 C py 64 -2.393498 3 C s
# 71 2.257260 3 C pz 70 2.033338 3 C py
# 97 -1.998426 4 O s 43 -1.615436 2 C s
#
# Vector 59 Occ=0.000000D+00 E= 4.636477D-01
# MO Center= 3.4D-01, -5.9D-01, 7.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.826740 2 C s 43 4.835887 2 C s
# 130 -4.313181 5 O s 177 -4.298047 7 H s
# 14 -3.624350 1 F s 35 -3.536398 2 C s
# 187 3.046725 8 H s 101 -2.488360 4 O s
# 68 2.377735 3 C s 56 -1.915589 2 C dyy
#
# Vector 60 Occ=0.000000D+00 E= 4.848619D-01
# MO Center= -1.9D-01, -6.8D-01, -1.0D+00, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 -4.653203 8 H s 68 4.330541 3 C s
# 72 2.199358 3 C s 43 -1.934309 2 C s
# 177 1.553665 7 H s 186 1.491051 8 H s
# 64 -1.455886 3 C s 71 -1.443713 3 C pz
# 132 -1.406541 5 O py 97 1.304116 4 O s
#
# Vector 61 Occ=0.000000D+00 E= 5.170185D-01
# MO Center= 4.1D-01, -3.2D-01, 9.6D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.966131 2 C s 72 -14.179895 3 C s
# 187 -4.694008 8 H s 159 -3.860426 6 F s
# 101 3.435620 4 O s 130 3.140804 5 O s
# 40 -2.958589 2 C px 75 -2.779254 3 C pz
# 74 2.720120 3 C py 44 2.705536 2 C px
#
# Vector 62 Occ=0.000000D+00 E= 5.233227D-01
# MO Center= 1.5D-01, -2.2D-01, -2.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 16.957498 3 C s 43 7.582876 2 C s
# 130 -6.894987 5 O s 72 -6.743011 3 C s
# 64 -4.846225 3 C s 187 4.396381 8 H s
# 14 -3.550761 1 F s 70 -3.504651 3 C py
# 40 -2.531883 2 C px 41 -2.544450 2 C py
#
# Vector 63 Occ=0.000000D+00 E= 5.617216D-01
# MO Center= 4.4D-03, -4.3D-01, 2.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.884967 2 C s 72 -9.558915 3 C s
# 68 -5.799603 3 C s 41 -4.850761 2 C py
# 130 3.875814 5 O s 101 3.642347 4 O s
# 14 -3.598574 1 F s 177 -3.600187 7 H s
# 159 2.947297 6 F s 187 -2.743029 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 5.725397D-01
# MO Center= 3.2D-01, 2.0D-02, 3.9D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.897266 2 C s 42 4.581187 2 C pz
# 159 -3.412066 6 F s 68 2.847055 3 C s
# 177 -1.976805 7 H s 70 -1.862879 3 C py
# 35 -1.590345 2 C s 130 1.505778 5 O s
# 187 -1.460419 8 H s 14 1.194281 1 F s
#
# Vector 65 Occ=0.000000D+00 E= 5.850541D-01
# MO Center= 1.5D-01, 1.4D-01, -1.5D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.031894 3 C s 42 4.303592 2 C pz
# 159 -3.534963 6 F s 177 -3.221202 7 H s
# 43 3.098728 2 C s 39 2.717993 2 C s
# 69 -2.182770 3 C px 130 -2.097327 5 O s
# 101 -1.639316 4 O s 64 -1.472546 3 C s
#
# Vector 66 Occ=0.000000D+00 E= 6.326365D-01
# MO Center= 2.5D-01, -2.4D-01, -3.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 18.758796 2 C s 68 -14.900560 3 C s
# 130 7.072848 5 O s 14 -5.792494 1 F s
# 35 -5.764686 2 C s 71 3.897685 3 C pz
# 64 3.650600 3 C s 58 -3.173581 2 C dzz
# 53 -3.073284 2 C dxx 159 -3.021193 6 F s
#
# Vector 67 Occ=0.000000D+00 E= 6.617376D-01
# MO Center= 2.5D-01, -2.8D-01, 1.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 22.010871 2 C s 71 -6.486788 3 C pz
# 72 5.707961 3 C s 130 -5.533036 5 O s
# 35 -5.010898 2 C s 14 -2.779160 1 F s
# 53 -2.710453 2 C dxx 159 -2.608366 6 F s
# 58 -2.578632 2 C dzz 40 2.424658 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 6.709273D-01
# MO Center= 6.4D-01, 7.3D-01, -4.2D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.405643 3 C s 101 -6.609435 4 O s
# 70 4.160423 3 C py 71 3.652816 3 C pz
# 130 3.500723 5 O s 97 -3.306296 4 O s
# 64 -2.531712 3 C s 126 2.532036 5 O s
# 69 2.336840 3 C px 103 2.236543 4 O py
#
# Vector 69 Occ=0.000000D+00 E= 6.992645D-01
# MO Center= 3.8D-03, 1.8D-01, -2.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.663046 2 C s 14 -4.370837 1 F s
# 35 -3.535483 2 C s 69 3.397092 3 C px
# 70 3.217134 3 C py 71 -3.042163 3 C pz
# 42 -2.951428 2 C pz 40 -2.423240 2 C px
# 97 -2.347805 4 O s 43 2.226833 2 C s
#
# Vector 70 Occ=0.000000D+00 E= 7.329125D-01
# MO Center= -2.3D-01, -1.4D-01, -5.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.858414 2 C s 159 -4.499566 6 F s
# 35 -3.355260 2 C s 40 -3.315980 2 C px
# 14 -2.486813 1 F s 72 2.326971 3 C s
# 101 -2.065768 4 O s 53 -2.031087 2 C dxx
# 41 1.942524 2 C py 69 1.841546 3 C px
#
# Vector 71 Occ=0.000000D+00 E= 8.038716D-01
# MO Center= 8.6D-02, -2.0D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.159872 2 C s 72 -6.427577 3 C s
# 14 -4.414558 1 F s 39 4.198182 2 C s
# 70 3.444674 3 C py 101 -2.600310 4 O s
# 130 2.576249 5 O s 69 2.429183 3 C px
# 97 -2.361738 4 O s 42 -2.033208 2 C pz
#
# Vector 72 Occ=0.000000D+00 E= 8.468322D-01
# MO Center= 1.2D-01, -2.5D-02, 2.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.717571 2 C s 159 -3.465815 6 F s
# 43 2.735433 2 C s 40 -2.582255 2 C px
# 35 -2.526772 2 C s 14 -1.929961 1 F s
# 72 -1.607412 3 C s 68 -1.545298 3 C s
# 56 -1.478577 2 C dyy 70 1.460163 3 C py
#
# Vector 73 Occ=0.000000D+00 E= 9.215801D-01
# MO Center= 3.7D-01, -1.7D-01, -2.2D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.916010 5 O s 68 -5.619928 3 C s
# 70 5.144000 3 C py 97 -4.586797 4 O s
# 72 -4.321183 3 C s 101 -4.035857 4 O s
# 71 3.657403 3 C pz 69 3.574503 3 C px
# 64 3.131968 3 C s 42 -3.082349 2 C pz
#
# Vector 74 Occ=0.000000D+00 E= 9.440831D-01
# MO Center= 3.3D-01, -7.1D-02, -1.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.485430 3 C s 130 -6.068731 5 O s
# 68 4.341775 3 C s 126 4.226641 5 O s
# 43 -3.313955 2 C s 101 -2.797845 4 O s
# 187 2.705167 8 H s 186 -2.103252 8 H s
# 128 -1.606372 5 O py 97 1.539717 4 O s
#
# Vector 75 Occ=0.000000D+00 E= 9.584095D-01
# MO Center= 5.8D-01, 2.6D-01, -9.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.740906 2 C s 97 -5.675609 4 O s
# 43 4.847330 2 C s 70 3.807055 3 C py
# 71 -2.809658 3 C pz 130 -2.723900 5 O s
# 101 -2.653542 4 O s 99 2.560177 4 O py
# 69 2.467272 3 C px 129 -2.307531 5 O pz
#
# Vector 76 Occ=0.000000D+00 E= 1.011948D+00
# MO Center= 3.7D-01, -2.9D-02, -4.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.274490 3 C s 39 -4.923335 2 C s
# 72 4.481226 3 C s 130 -3.923683 5 O s
# 43 -3.426649 2 C s 64 -3.121709 3 C s
# 97 3.096078 4 O s 126 3.005858 5 O s
# 41 -2.786472 2 C py 85 -2.679722 3 C dyy
#
# Vector 77 Occ=0.000000D+00 E= 1.027406D+00
# MO Center= 3.4D-01, 5.2D-01, -1.2D+00, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.768976 2 C s 68 -5.490482 3 C s
# 130 2.586505 5 O s 70 2.446949 3 C py
# 14 -2.280321 1 F s 128 -2.194999 5 O py
# 69 1.983274 3 C px 43 1.955489 2 C s
# 186 -1.602939 8 H s 101 -1.585229 4 O s
#
# Vector 78 Occ=0.000000D+00 E= 1.031443D+00
# MO Center= 6.3D-01, 1.9D-01, -1.1D+00, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.305926 2 C s 126 3.543924 5 O s
# 43 -3.448863 2 C s 72 3.098013 3 C s
# 42 -2.708395 2 C pz 68 -2.570880 3 C s
# 70 2.408938 3 C py 101 -2.374904 4 O s
# 127 -2.185940 5 O px 186 -2.160487 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.066512D+00
# MO Center= 7.1D-01, 5.2D-01, -4.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.033601 5 O s 72 6.558273 3 C s
# 68 -5.279264 3 C s 39 4.975627 2 C s
# 43 -4.487564 2 C s 70 3.229923 3 C py
# 129 2.927354 5 O pz 71 2.654235 3 C pz
# 97 -2.268600 4 O s 69 1.968289 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.084278D+00
# MO Center= 1.1D+00, 1.3D+00, -1.9D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.393648 3 C s 101 -5.403110 4 O s
# 130 4.066316 5 O s 39 -3.327850 2 C s
# 126 -3.317865 5 O s 75 2.516180 3 C pz
# 99 2.227761 4 O py 74 1.890815 3 C py
# 14 1.752284 1 F s 42 1.739236 2 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.097792D+00
# MO Center= 6.4D-01, 1.3D-01, -1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.239608 2 C s 72 -4.401714 3 C s
# 39 4.163152 2 C s 126 -3.065867 5 O s
# 101 3.040451 4 O s 68 -2.838200 3 C s
# 57 2.346033 2 C dyz 97 -1.936281 4 O s
# 40 -1.801351 2 C px 14 -1.785006 1 F s
#
# Vector 82 Occ=0.000000D+00 E= 1.109069D+00
# MO Center= 2.0D-01, 4.8D-01, -1.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.324042 3 C s 97 7.181437 4 O s
# 43 -6.660559 2 C s 126 6.582819 5 O s
# 68 -4.620149 3 C s 130 -2.986567 5 O s
# 101 -2.551057 4 O s 41 2.184703 2 C py
# 54 -1.901917 2 C dxy 93 -1.667571 4 O s
#
# Vector 83 Occ=0.000000D+00 E= 1.126840D+00
# MO Center= 9.4D-01, 5.0D-01, -4.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.249996 3 C s 39 -3.573154 2 C s
# 97 -2.057276 4 O s 72 -1.613444 3 C s
# 155 1.445481 6 F s 99 1.239541 4 O py
# 74 1.096541 3 C py 55 1.048946 2 C dxz
# 14 1.040174 1 F s 57 -1.011348 2 C dyz
#
# Vector 84 Occ=0.000000D+00 E= 1.147419D+00
# MO Center= 2.6D-01, 9.0D-02, 2.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.926370 2 C s 97 -6.593061 4 O s
# 70 3.895736 3 C py 69 3.631959 3 C px
# 41 3.345345 2 C py 42 -3.174782 2 C pz
# 68 2.601848 3 C s 101 -2.470636 4 O s
# 35 -2.432906 2 C s 53 -2.421817 2 C dxx
#
# Vector 85 Occ=0.000000D+00 E= 1.162434D+00
# MO Center= 4.1D-01, 2.9D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.681348 3 C s 126 -3.425946 5 O s
# 71 -3.102950 3 C pz 159 2.704124 6 F s
# 40 2.114776 2 C px 14 -2.054520 1 F s
# 128 -1.878782 5 O py 10 1.816789 1 F s
# 100 1.735111 4 O pz 129 -1.565366 5 O pz
#
# Vector 86 Occ=0.000000D+00 E= 1.200966D+00
# MO Center= 1.5D-01, -4.1D-01, 6.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 4.569259 2 C py 14 4.477728 1 F s
# 42 3.315688 2 C pz 159 -3.159944 6 F s
# 43 -2.938393 2 C s 126 -2.608152 5 O s
# 72 2.549176 3 C s 97 2.558194 4 O s
# 70 -1.881364 3 C py 71 -1.612494 3 C pz
#
# Vector 87 Occ=0.000000D+00 E= 1.225147D+00
# MO Center= -1.1D-02, -3.8D-01, 5.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.052316 3 C s 40 -4.666156 2 C px
# 39 -4.418646 2 C s 42 4.350353 2 C pz
# 43 3.300346 2 C s 159 -2.947371 6 F s
# 97 -2.808248 4 O s 155 -2.475125 6 F s
# 54 -2.251335 2 C dxy 72 -2.174247 3 C s
#
# Vector 88 Occ=0.000000D+00 E= 1.253653D+00
# MO Center= 1.6D-01, 2.2D-02, 2.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.311631 4 O s 68 -6.719024 3 C s
# 39 3.719158 2 C s 70 -3.522272 3 C py
# 126 -3.179570 5 O s 71 -2.649005 3 C pz
# 101 2.066113 4 O s 69 -1.998671 3 C px
# 99 -1.963173 4 O py 83 -1.655835 3 C dxy
#
# Vector 89 Occ=0.000000D+00 E= 1.309598D+00
# MO Center= -8.8D-01, -9.5D-01, 2.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.526417 2 C s 72 -6.291304 3 C s
# 10 4.705723 1 F s 14 -4.392648 1 F s
# 155 -3.379799 6 F s 130 2.566590 5 O s
# 71 2.302762 3 C pz 126 2.036124 5 O s
# 46 -1.804359 2 C pz 40 -1.558678 2 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.324725D+00
# MO Center= -5.5D-01, -6.4D-01, 6.6D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.294719 2 C s 68 -4.266091 3 C s
# 72 -3.893796 3 C s 97 3.008003 4 O s
# 155 2.680015 6 F s 14 -2.384715 1 F s
# 159 -2.129039 6 F s 178 -2.006870 7 H s
# 71 -1.922447 3 C pz 126 -1.856265 5 O s
#
# Vector 91 Occ=0.000000D+00 E= 1.339210D+00
# MO Center= -4.4D-01, -2.6D-01, 2.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.359155 2 C s 68 6.314133 3 C s
# 72 -6.101492 3 C s 155 4.044050 6 F s
# 159 -3.520037 6 F s 126 3.147350 5 O s
# 64 -2.177836 3 C s 85 -1.994104 3 C dyy
# 71 1.842408 3 C pz 40 -1.818589 2 C px
#
# Vector 92 Occ=0.000000D+00 E= 1.346288D+00
# MO Center= -8.8D-02, -1.0D-01, 2.4D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.517274 3 C s 72 4.283282 3 C s
# 43 -3.424293 2 C s 64 -3.159160 3 C s
# 155 -2.971531 6 F s 41 2.835513 2 C py
# 87 -2.560840 3 C dzz 39 -2.089595 2 C s
# 82 -2.084647 3 C dxx 97 1.880548 4 O s
#
# Vector 93 Occ=0.000000D+00 E= 1.377665D+00
# MO Center= -7.6D-01, -3.2D-01, 6.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.389469 2 C s 40 -2.196153 2 C px
# 159 -2.011383 6 F s 72 -1.969603 3 C s
# 35 -1.659941 2 C s 43 1.648617 2 C s
# 56 -1.584553 2 C dyy 187 -1.559037 8 H s
# 42 1.495438 2 C pz 70 -1.498179 3 C py
#
# Vector 94 Occ=0.000000D+00 E= 1.386480D+00
# MO Center= -4.1D-01, -8.2D-01, 1.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.788905 3 C s 72 3.688207 3 C s
# 130 -3.253774 5 O s 64 -2.408896 3 C s
# 43 -2.369567 2 C s 101 -2.275125 4 O s
# 85 -2.262255 3 C dyy 10 2.115993 1 F s
# 82 -2.107429 3 C dxx 35 -1.942666 2 C s
#
# Vector 95 Occ=0.000000D+00 E= 1.395297D+00
# MO Center= -8.0D-01, -2.0D-01, 8.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.300519 2 C s 40 -2.946104 2 C px
# 35 -2.376048 2 C s 176 2.113286 7 H s
# 10 -1.904465 1 F s 58 -1.580317 2 C dzz
# 178 -1.472423 7 H s 156 1.458391 6 F px
# 44 1.311847 2 C px 160 -1.199833 6 F px
#
# Vector 96 Occ=0.000000D+00 E= 1.421321D+00
# MO Center= -4.7D-01, -7.0D-02, 7.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.874550 2 C s 72 -3.538918 3 C s
# 68 2.669900 3 C s 97 2.349407 4 O s
# 41 -2.087589 2 C py 35 1.951623 2 C s
# 176 -1.862829 7 H s 10 -1.541283 1 F s
# 157 1.513010 6 F py 64 -1.503401 3 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.441490D+00
# MO Center= 4.0D-02, -7.0D-01, 9.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.116338 2 C s 39 -4.642800 2 C s
# 42 4.095017 2 C pz 177 -4.045457 7 H s
# 10 3.696874 1 F s 176 -3.197075 7 H s
# 72 -3.074608 3 C s 68 2.694039 3 C s
# 40 2.600142 2 C px 155 2.524580 6 F s
#
# Vector 98 Occ=0.000000D+00 E= 1.467976D+00
# MO Center= 6.1D-02, -4.6D-02, 3.6D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.496304 2 C s 68 7.605454 3 C s
# 35 -4.697663 2 C s 58 -3.962332 2 C dzz
# 87 -3.541115 3 C dzz 159 -3.558691 6 F s
# 101 -3.395845 4 O s 126 3.376714 5 O s
# 14 -3.202919 1 F s 56 -3.130764 2 C dyy
#
# Vector 99 Occ=0.000000D+00 E= 1.497166D+00
# MO Center= -1.9D-02, -1.0D-01, 5.9D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 13.820784 3 C s 39 -8.896265 2 C s
# 35 5.302350 2 C s 64 -3.891061 3 C s
# 53 3.714697 2 C dxx 58 3.523650 2 C dzz
# 101 -3.534404 4 O s 176 -3.532074 7 H s
# 14 3.128703 1 F s 130 -3.088714 5 O s
#
# Vector 100 Occ=0.000000D+00 E= 1.538284D+00
# MO Center= 2.0D-01, -1.9D-02, -4.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -3.798984 5 O s 68 3.729355 3 C s
# 126 -3.711026 5 O s 39 3.678245 2 C s
# 10 2.384345 1 F s 71 -2.388883 3 C pz
# 187 2.299512 8 H s 97 1.874372 4 O s
# 186 1.857467 8 H s 85 -1.816184 3 C dyy
#
# Vector 101 Occ=0.000000D+00 E= 1.550881D+00
# MO Center= 1.5D-01, 2.5D-01, -2.2D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 19.622953 2 C s 68 -8.657445 3 C s
# 43 4.927534 2 C s 97 -4.703231 4 O s
# 14 -4.411655 1 F s 70 4.426515 3 C py
# 69 3.797092 3 C px 35 -3.705747 2 C s
# 42 -3.526802 2 C pz 72 -2.901587 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 1.584203D+00
# MO Center= 2.4D-01, 2.4D-01, -3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.874187 2 C s 68 -8.449861 3 C s
# 35 -4.860526 2 C s 70 3.473413 3 C py
# 97 -3.455104 4 O s 53 -3.273621 2 C dxx
# 58 -3.194354 2 C dzz 14 -3.115038 1 F s
# 56 -2.997305 2 C dyy 42 -2.738977 2 C pz
#
# Vector 103 Occ=0.000000D+00 E= 1.646211D+00
# MO Center= 6.8D-02, 3.3D-02, -1.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.237380 2 C s 155 3.612438 6 F s
# 68 -3.306931 3 C s 58 -3.175520 2 C dzz
# 10 3.036638 1 F s 35 -2.994115 2 C s
# 126 -2.900387 5 O s 42 2.882006 2 C pz
# 70 -2.763836 3 C py 56 -2.703788 2 C dyy
#
# Vector 104 Occ=0.000000D+00 E= 1.740323D+00
# MO Center= 4.0D-01, 2.4D-01, -1.2D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 143 -0.718786 5 O dyy 140 0.715201 5 O dxx
# 142 -0.659385 5 O dxz 39 -0.617896 2 C s
# 69 0.593084 3 C px 192 0.568366 8 H px
# 144 0.558089 5 O dyz 127 -0.544697 5 O px
# 55 0.482102 2 C dxz 193 -0.480309 8 H py
#
# Vector 105 Occ=0.000000D+00 E= 1.811469D+00
# MO Center= 6.8D-01, 6.5D-01, -1.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.812007 2 C s 68 -4.271763 3 C s
# 97 -3.714533 4 O s 35 -3.390352 2 C s
# 87 2.911482 3 C dzz 64 2.478605 3 C s
# 56 -2.300099 2 C dyy 58 -2.148504 2 C dzz
# 53 -1.988032 2 C dxx 85 1.854905 3 C dyy
#
# Vector 106 Occ=0.000000D+00 E= 1.921732D+00
# MO Center= -2.6D-03, -1.8D-01, -1.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.517577 2 C s 10 -1.540655 1 F s
# 72 1.410390 3 C s 43 -1.198604 2 C s
# 70 1.169761 3 C py 68 -1.157569 3 C s
# 176 -1.122468 7 H s 144 1.095266 5 O dyz
# 87 -0.981099 3 C dzz 69 0.872422 3 C px
#
# Vector 107 Occ=0.000000D+00 E= 1.937489D+00
# MO Center= -1.6D-01, -1.2D-02, 4.2D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.136693 3 C pz 155 1.132416 6 F s
# 130 0.996201 5 O s 142 0.969507 5 O dxz
# 43 0.957810 2 C s 97 -0.871885 4 O s
# 40 -0.863592 2 C px 84 0.864728 3 C dxz
# 113 -0.827842 4 O dxz 86 -0.778239 3 C dyz
#
# Vector 108 Occ=0.000000D+00 E= 2.013324D+00
# MO Center= -6.7D-01, -6.8D-01, 4.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.211007 3 C s 71 -1.031935 3 C pz
# 130 -1.007566 5 O s 28 -0.871593 1 F dyz
# 39 0.836917 2 C s 26 0.827713 1 F dxz
# 97 0.631681 4 O s 43 -0.593937 2 C s
# 170 0.497604 6 F dxy 186 -0.482762 8 H s
#
# Vector 109 Occ=0.000000D+00 E= 2.034883D+00
# MO Center= -7.0D-02, 1.6D-01, 6.8D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.852504 2 C s 186 2.260538 8 H s
# 126 -1.914204 5 O s 68 -1.625411 3 C s
# 128 1.188220 5 O py 187 -1.123597 8 H s
# 83 -0.835587 3 C dxy 130 0.781082 5 O s
# 192 0.765763 8 H px 71 -0.696706 3 C pz
#
# Vector 110 Occ=0.000000D+00 E= 2.087552D+00
# MO Center= -1.6D-01, -1.4D-01, 6.0D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.016079 5 O s 186 -2.896229 8 H s
# 39 2.320704 2 C s 127 -1.596275 5 O px
# 84 -1.257387 3 C dxz 128 -1.238922 5 O py
# 14 -1.151134 1 F s 42 -1.078309 2 C pz
# 187 1.054747 8 H s 193 -1.046822 8 H py
#
# Vector 111 Occ=0.000000D+00 E= 2.133293D+00
# MO Center= -1.3D-01, -2.3D-01, -1.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.625406 8 H s 39 -2.503394 2 C s
# 130 2.305855 5 O s 126 -2.235716 5 O s
# 128 1.922342 5 O py 72 -1.788230 3 C s
# 71 1.670292 3 C pz 187 -1.629362 8 H s
# 193 1.194301 8 H py 43 1.168185 2 C s
#
# Vector 112 Occ=0.000000D+00 E= 2.199549D+00
# MO Center= -4.2D-01, 1.3D-01, 7.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.939540 5 O s 186 -2.750233 8 H s
# 39 1.688339 2 C s 72 1.518539 3 C s
# 54 1.445834 2 C dxy 43 -1.405800 2 C s
# 68 -1.361684 3 C s 87 -1.199468 3 C dzz
# 127 -0.977794 5 O px 128 -0.974837 5 O py
#
# Vector 113 Occ=0.000000D+00 E= 2.205851D+00
# MO Center= -1.2D-01, -1.3D-02, 2.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.780745 3 C s 126 -1.533922 5 O s
# 82 -1.034995 3 C dxx 70 -0.992847 3 C py
# 42 0.944321 2 C pz 130 -0.909650 5 O s
# 41 0.872994 2 C py 129 -0.863535 5 O pz
# 86 0.846452 3 C dyz 83 -0.740599 3 C dxy
#
# Vector 114 Occ=0.000000D+00 E= 2.284616D+00
# MO Center= 2.2D-01, 2.9D-03, -1.1D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.440500 5 O s 129 3.943208 5 O pz
# 71 3.783669 3 C pz 39 -3.446742 2 C s
# 72 3.112654 3 C s 43 -2.719755 2 C s
# 64 -2.611284 3 C s 87 -2.560506 3 C dzz
# 86 -1.708703 3 C dyz 101 -1.623306 4 O s
#
# Vector 115 Occ=0.000000D+00 E= 2.345504D+00
# MO Center= 1.2D-02, -2.7D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 8.308447 5 O s 186 -5.671376 8 H s
# 72 3.966534 3 C s 43 -3.660711 2 C s
# 128 -3.270299 5 O py 127 -2.564784 5 O px
# 141 1.911287 5 O dxy 101 -1.894017 4 O s
# 129 1.858405 5 O pz 70 1.774366 3 C py
#
# Vector 116 Occ=0.000000D+00 E= 2.447645D+00
# MO Center= -1.1D-01, 2.9D-02, 3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.378417 4 O s 55 2.334019 2 C dxz
# 70 -2.148413 3 C py 99 -2.076419 4 O py
# 41 -2.008680 2 C py 101 1.713387 4 O s
# 176 -1.674125 7 H s 68 -1.650230 3 C s
# 186 1.573717 8 H s 39 -1.531494 2 C s
#
# Vector 117 Occ=0.000000D+00 E= 2.495807D+00
# MO Center= -4.0D-01, -3.2D-01, 6.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.679468 2 C dxy 97 2.392888 4 O s
# 68 -2.062432 3 C s 10 -1.677799 1 F s
# 155 1.522005 6 F s 41 -1.419018 2 C py
# 101 1.371568 4 O s 42 -1.313200 2 C pz
# 159 1.238586 6 F s 14 -1.227499 1 F s
#
# Vector 118 Occ=0.000000D+00 E= 2.555059D+00
# MO Center= 4.5D-01, 3.5D-01, -4.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.613235 4 O s 68 -2.544329 3 C s
# 86 2.413466 3 C dyz 84 2.347149 3 C dxz
# 186 -1.828282 8 H s 100 -1.714192 4 O pz
# 115 1.537813 4 O dyz 70 -1.458958 3 C py
# 99 -1.423357 4 O py 64 -1.397388 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 2.561693D+00
# MO Center= 5.1D-01, 4.9D-01, -3.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.942154 4 O s 72 3.833708 3 C s
# 43 -3.726915 2 C s 70 -3.552596 3 C py
# 39 -3.420805 2 C s 99 -3.004768 4 O py
# 64 -2.745081 3 C s 69 -2.671272 3 C px
# 130 -2.545861 5 O s 98 -2.479018 4 O px
#
# Vector 120 Occ=0.000000D+00 E= 2.619818D+00
# MO Center= -2.2D-02, -6.8D-02, 5.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.924377 4 O s 68 -1.834886 3 C s
# 64 -1.786377 3 C s 99 -1.654155 4 O py
# 176 -1.541614 7 H s 83 -1.529263 3 C dxy
# 155 -1.429246 6 F s 39 1.287285 2 C s
# 98 -1.138838 4 O px 85 -1.128822 3 C dyy
#
# Vector 121 Occ=0.000000D+00 E= 2.645323D+00
# MO Center= -3.0D-01, -3.5D-01, 2.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -2.711751 5 O s 40 2.527703 2 C px
# 43 -2.461613 2 C s 10 2.119029 1 F s
# 57 -2.125754 2 C dyz 155 2.068113 6 F s
# 71 -1.974193 3 C pz 129 -1.823425 5 O pz
# 72 1.593799 3 C s 86 1.551939 3 C dyz
#
# Vector 122 Occ=0.000000D+00 E= 2.727409D+00
# MO Center= -2.4D-01, -3.5D-01, 5.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.692866 2 C s 126 4.764434 5 O s
# 70 2.675608 3 C py 176 -2.423660 7 H s
# 101 -2.159216 4 O s 87 -2.106810 3 C dzz
# 10 -1.902215 1 F s 72 1.710339 3 C s
# 57 -1.572953 2 C dyz 42 -1.515965 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 2.784825D+00
# MO Center= 2.2D-01, -1.8D-01, -3.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.408495 2 C s 86 2.751871 3 C dyz
# 39 -2.374992 2 C s 68 2.012494 3 C s
# 84 1.996380 3 C dxz 72 -1.902131 3 C s
# 35 1.699497 2 C s 176 1.638695 7 H s
# 40 -1.421214 2 C px 145 -1.368159 5 O dzz
#
# Vector 124 Occ=0.000000D+00 E= 2.830751D+00
# MO Center= 3.7D-01, -3.8D-01, 5.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 4.544812 7 H s 39 -3.981754 2 C s
# 126 -2.798676 5 O s 155 2.371463 6 F s
# 58 -1.770742 2 C dzz 35 -1.703572 2 C s
# 70 -1.696550 3 C py 101 1.678695 4 O s
# 72 -1.327562 3 C s 85 1.325988 3 C dyy
#
# Vector 125 Occ=0.000000D+00 E= 2.889535D+00
# MO Center= 3.1D-01, 1.3D-01, -4.2D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.402500 3 C px 71 1.068417 3 C pz
# 68 1.029070 3 C s 97 -1.030405 4 O s
# 41 -0.980383 2 C py 66 -0.936955 3 C py
# 61 -0.891597 3 C px 72 -0.828714 3 C s
# 42 0.824241 2 C pz 56 0.766192 2 C dyy
#
# Vector 126 Occ=0.000000D+00 E= 3.005644D+00
# MO Center= 2.4D-01, -4.4D-02, 8.3D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.411955 5 O s 97 3.441150 4 O s
# 68 -2.392501 3 C s 72 2.023169 3 C s
# 130 -1.895268 5 O s 83 -1.801285 3 C dxy
# 99 -1.455424 4 O py 155 1.339933 6 F s
# 43 -1.310237 2 C s 10 1.232652 1 F s
#
# Vector 127 Occ=0.000000D+00 E= 3.119259D+00
# MO Center= 6.0D-01, 4.8D-01, -9.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.297200 4 O s 126 -6.734496 5 O s
# 130 3.321251 5 O s 143 2.159321 5 O dyy
# 140 2.105395 5 O dxx 111 -1.916360 4 O dxx
# 114 -1.862771 4 O dyy 68 -1.751786 3 C s
# 145 1.753057 5 O dzz 116 -1.677411 4 O dzz
#
# Vector 128 Occ=0.000000D+00 E= 3.179644D+00
# MO Center= 8.5D-01, 8.0D-01, -5.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.104909 4 O s 72 4.209202 3 C s
# 43 -3.067412 2 C s 39 -2.968859 2 C s
# 116 -2.277965 4 O dzz 101 -2.247550 4 O s
# 114 -2.182005 4 O dyy 111 -2.167633 4 O dxx
# 126 2.071305 5 O s 130 -1.994282 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.265462D+00
# MO Center= 3.2D-01, 4.1D-02, 6.2D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.132241 3 C s 155 -1.473787 6 F s
# 43 -1.344433 2 C s 86 -1.325733 3 C dyz
# 39 -1.294685 2 C s 72 1.204377 3 C s
# 80 1.181002 3 C dyz 54 -1.167954 2 C dxy
# 38 1.030799 2 C pz 42 0.940437 2 C pz
#
# Vector 130 Occ=0.000000D+00 E= 3.303284D+00
# MO Center= 2.5D-01, 6.0D-02, 7.6D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.014040 2 C s 35 -1.759808 2 C s
# 176 1.634368 7 H s 159 -1.457798 6 F s
# 10 1.377064 1 F s 55 -1.309034 2 C dxz
# 41 1.254290 2 C py 54 -1.138293 2 C dxy
# 72 1.046030 3 C s 56 -1.029117 2 C dyy
#
# Vector 131 Occ=0.000000D+00 E= 3.343165D+00
# MO Center= 4.9D-01, 3.5D-01, -3.0D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 79 0.944904 3 C dyy 76 -0.876192 3 C dxx
# 55 -0.809454 2 C dxz 82 0.808111 3 C dxx
# 39 -0.604686 2 C s 83 0.607637 3 C dxy
# 57 0.504660 2 C dyz 10 0.486684 1 F s
# 177 -0.488591 7 H s 40 0.481597 2 C px
#
# Vector 132 Occ=0.000000D+00 E= 3.367194D+00
# MO Center= 7.3D-02, -2.2D-01, 4.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.118456 2 C s 68 -2.757723 3 C s
# 176 2.244871 7 H s 42 -2.061652 2 C pz
# 55 -1.935368 2 C dxz 35 -1.548962 2 C s
# 54 1.529840 2 C dxy 71 -1.515779 3 C pz
# 41 1.350960 2 C py 97 1.315399 4 O s
#
# Vector 133 Occ=0.000000D+00 E= 3.416846D+00
# MO Center= 1.6D-01, -1.1D-01, 2.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.235316 5 O s 72 2.073509 3 C s
# 68 1.658430 3 C s 130 -1.566754 5 O s
# 64 -1.494981 3 C s 84 -1.475543 3 C dxz
# 43 -1.463144 2 C s 155 1.438361 6 F s
# 87 -1.394345 3 C dzz 57 -1.374170 2 C dyz
#
# Vector 134 Occ=0.000000D+00 E= 3.461895D+00
# MO Center= 7.7D-02, -2.6D-01, 3.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 -1.786835 7 H s 53 1.634008 2 C dxx
# 41 -1.557256 2 C py 40 1.456461 2 C px
# 86 1.343171 3 C dyz 84 -1.159874 3 C dxz
# 126 -1.146505 5 O s 39 -1.112852 2 C s
# 58 1.067904 2 C dzz 35 1.061358 2 C s
#
# Vector 135 Occ=0.000000D+00 E= 3.493054D+00
# MO Center= 6.7D-02, -1.3D-01, 3.5D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.245673 5 O s 57 2.238412 2 C dyz
# 43 2.101959 2 C s 58 -1.850187 2 C dzz
# 40 -1.697162 2 C px 39 1.666452 2 C s
# 64 1.651244 3 C s 85 1.645073 3 C dyy
# 67 1.625134 3 C pz 71 1.570479 3 C pz
#
# Vector 136 Occ=0.000000D+00 E= 3.537562D+00
# MO Center= 2.0D-01, -5.3D-02, 2.3D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.530708 3 C s 126 2.595187 5 O s
# 71 2.414272 3 C pz 97 -2.425116 4 O s
# 86 -1.981260 3 C dyz 53 -1.798819 2 C dxx
# 35 -1.754691 2 C s 186 -1.737589 8 H s
# 155 1.602028 6 F s 41 -1.516548 2 C py
#
# Vector 137 Occ=0.000000D+00 E= 3.550790D+00
# MO Center= 2.7D-01, 1.2D-01, -6.9D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.771401 5 O s 97 -3.162685 4 O s
# 68 -2.469123 3 C s 70 2.481436 3 C py
# 72 2.274829 3 C s 176 -2.053782 7 H s
# 43 -1.956149 2 C s 87 -1.760050 3 C dzz
# 69 1.730111 3 C px 66 1.692267 3 C py
#
# Vector 138 Occ=0.000000D+00 E= 3.625548D+00
# MO Center= 1.8D-01, -1.3D-01, 2.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.565552 4 O s 176 -3.187647 7 H s
# 39 -2.748534 2 C s 126 -2.496968 5 O s
# 155 2.498148 6 F s 55 2.442640 2 C dxz
# 70 -1.981165 3 C py 68 -1.799105 3 C s
# 41 -1.783133 2 C py 36 1.764086 2 C px
#
# Vector 139 Occ=0.000000D+00 E= 3.695009D+00
# MO Center= 2.2D-01, -4.0D-03, -2.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.115350 2 C s 68 -2.927370 3 C s
# 176 2.878686 7 H s 43 -2.595466 2 C s
# 72 2.226847 3 C s 54 2.191999 2 C dxy
# 97 2.119214 4 O s 10 -2.060559 1 F s
# 42 -2.035352 2 C pz 35 -1.694535 2 C s
#
# Vector 140 Occ=0.000000D+00 E= 3.751852D+00
# MO Center= -2.3D-01, -6.2D-01, -1.6D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 189 0.954587 8 H px 190 -0.760420 8 H py
# 192 -0.573347 8 H px 86 -0.453565 3 C dyz
# 193 0.426688 8 H py 53 -0.422141 2 C dxx
# 41 0.400358 2 C py 85 0.394367 3 C dyy
# 155 -0.385134 6 F s 40 -0.357266 2 C px
#
# Vector 141 Occ=0.000000D+00 E= 3.853154D+00
# MO Center= 2.7D-01, 2.9D-02, 6.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.925166 1 F s 68 2.946702 3 C s
# 155 -1.945458 6 F s 39 -1.769722 2 C s
# 97 1.699571 4 O s 83 1.379503 3 C dxy
# 126 -1.257028 5 O s 42 1.183887 2 C pz
# 64 -1.177287 3 C s 77 -1.168916 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 3.962806D+00
# MO Center= -2.3D-01, -4.7D-01, 7.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.045533 6 F s 10 -4.167944 1 F s
# 14 1.521551 1 F s 37 -1.250282 2 C py
# 29 1.141281 1 F dzz 174 -1.124944 6 F dzz
# 172 -1.114530 6 F dyy 83 1.052795 3 C dxy
# 169 -1.050622 6 F dxx 24 0.972934 1 F dxx
#
# Vector 143 Occ=0.000000D+00 E= 3.983463D+00
# MO Center= 5.2D-01, -8.0D-01, 1.1D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.868667 1 F s 41 1.780021 2 C py
# 42 1.386364 2 C pz 180 1.081757 7 H py
# 159 -1.030387 6 F s 126 -1.025046 5 O s
# 183 -1.021073 7 H py 43 -1.008637 2 C s
# 72 1.001680 3 C s 68 0.868128 3 C s
#
# Vector 144 Occ=0.000000D+00 E= 4.042538D+00
# MO Center= 3.1D-01, -5.2D-01, 4.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.558192 1 F s 126 1.256159 5 O s
# 97 -1.110929 4 O s 42 -1.069537 2 C pz
# 24 -0.924553 1 F dxx 71 0.915365 3 C pz
# 72 0.912334 3 C s 29 -0.888461 1 F dzz
# 40 0.856580 2 C px 129 0.808485 5 O pz
#
# Vector 145 Occ=0.000000D+00 E= 4.066355D+00
# MO Center= -4.6D-01, -3.5D-01, 4.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.591704 6 F s 10 4.677966 1 F s
# 43 3.622748 2 C s 39 -2.586553 2 C s
# 68 2.199822 3 C s 72 -2.144615 3 C s
# 126 -1.966201 5 O s 159 -1.569784 6 F s
# 174 -1.489510 6 F dzz 97 1.387290 4 O s
#
# Vector 146 Occ=0.000000D+00 E= 4.156995D+00
# MO Center= -1.4D-01, -4.9D-01, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.194879 2 C s 97 -2.768895 4 O s
# 70 2.243422 3 C py 187 2.222058 8 H s
# 130 -1.643976 5 O s 42 -1.594018 2 C pz
# 69 1.591401 3 C px 68 -1.204559 3 C s
# 14 -1.153343 1 F s 101 -1.147958 4 O s
#
# Vector 147 Occ=0.000000D+00 E= 4.207066D+00
# MO Center= -1.1D-01, -5.7D-01, -8.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.621986 2 C s 10 -3.472295 1 F s
# 68 -2.818618 3 C s 97 -2.759865 4 O s
# 42 -2.399236 2 C pz 70 2.157945 3 C py
# 126 2.120137 5 O s 155 -1.957891 6 F s
# 69 1.593011 3 C px 14 -1.193735 1 F s
#
# Vector 148 Occ=0.000000D+00 E= 4.297163D+00
# MO Center= -6.2D-01, -5.1D-01, 6.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.547947 2 C s 155 -2.520574 6 F s
# 68 -2.161248 3 C s 14 -1.789127 1 F s
# 37 -1.507201 2 C py 159 1.257174 6 F s
# 10 1.157660 1 F s 169 1.082586 6 F dxx
# 174 0.993994 6 F dzz 48 0.974430 2 C dxy
#
# Vector 149 Occ=0.000000D+00 E= 4.324372D+00
# MO Center= -1.2D-01, -1.9D-01, 2.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.492756 2 C s 72 -2.518536 3 C s
# 68 -2.395443 3 C s 97 2.005532 4 O s
# 14 -1.689127 1 F s 10 1.651290 1 F s
# 155 1.471162 6 F s 39 1.400582 2 C s
# 36 -1.307723 2 C px 159 -1.285796 6 F s
#
# Vector 150 Occ=0.000000D+00 E= 4.850473D+00
# MO Center= 3.3D-01, -6.5D-01, 1.0D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.224244 2 C s 72 -1.890848 3 C s
# 177 -1.276377 7 H s 36 -1.003752 2 C px
# 49 -1.008111 2 C dxz 179 -0.857172 7 H px
# 58 0.847225 2 C dzz 38 -0.778243 2 C pz
# 35 0.755742 2 C s 181 -0.747779 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 4.959168D+00
# MO Center= 3.7D-01, 1.4D-01, -1.6D+00, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.168873 5 O px 119 -0.948709 5 O px
# 124 -0.923660 5 O py 127 -0.782343 5 O px
# 120 0.749136 5 O py 128 0.633094 5 O py
# 176 0.382694 7 H s 131 0.355170 5 O px
# 43 -0.349172 2 C s 94 -0.345737 4 O px
#
# Vector 152 Occ=0.000000D+00 E= 5.025738D+00
# MO Center= 1.1D+00, 1.2D+00, -3.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.214366 4 O px 90 -0.978629 4 O px
# 95 -0.904134 4 O py 98 -0.828092 4 O px
# 91 0.724743 4 O py 99 0.578126 4 O py
# 102 0.438793 4 O px 73 -0.430806 3 C px
# 123 0.376296 5 O px 103 -0.340741 4 O py
#
# Vector 153 Occ=0.000000D+00 E= 5.191520D+00
# MO Center= 1.1D+00, 1.2D+00, -2.5D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 2.015891 3 C pz 126 1.795249 5 O s
# 96 1.634267 4 O pz 92 -1.230471 4 O pz
# 39 -1.051833 2 C s 130 0.982460 5 O s
# 86 -0.970754 3 C dyz 100 -0.926930 4 O pz
# 72 -0.832574 3 C s 84 -0.710005 3 C dxz
#
# Vector 154 Occ=0.000000D+00 E= 5.567278D+00
# MO Center= 2.7D-01, 2.4D-02, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.582318 5 O pz 68 1.326112 3 C s
# 72 -1.307456 3 C s 186 -1.174542 8 H s
# 64 -1.157095 3 C s 121 -1.058462 5 O pz
# 43 1.000331 2 C s 86 -0.999009 3 C dyz
# 87 -0.936739 3 C dzz 67 0.878877 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.974606D+00
# MO Center= 4.0D-01, 2.1D-01, -1.2D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.775903 3 C s 64 -1.477651 3 C s
# 124 1.284940 5 O py 186 1.188717 8 H s
# 141 -1.019129 5 O dxy 123 0.996191 5 O px
# 86 -0.942877 3 C dyz 95 -0.853807 4 O py
# 39 0.849408 2 C s 120 -0.758536 5 O py
#
# Vector 156 Occ=0.000000D+00 E= 6.290013D+00
# MO Center= -8.3D-01, -9.5D-01, 5.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.068047 2 C s 43 1.452971 2 C s
# 7 -1.095696 1 F px 3 0.889757 1 F px
# 159 -0.780672 6 F s 8 0.742591 1 F py
# 11 0.729914 1 F px 153 -0.689508 6 F py
# 44 0.607787 2 C px 4 -0.600339 1 F py
#
# Vector 157 Occ=0.000000D+00 E= 6.312453D+00
# MO Center= -2.3D-01, 4.7D-02, 3.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.521000 2 C s 66 1.318606 3 C py
# 68 -1.187793 3 C s 64 1.072024 3 C s
# 95 1.067258 4 O py 43 0.969239 2 C s
# 97 -0.970692 4 O s 65 0.956587 3 C px
# 83 0.931263 3 C dxy 85 0.907706 3 C dyy
#
# Vector 158 Occ=0.000000D+00 E= 6.341032D+00
# MO Center= -5.8D-01, 1.6D-02, 8.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.015930 2 C s 72 1.009981 3 C s
# 66 0.944245 3 C py 14 0.930625 1 F s
# 152 0.924366 6 F px 39 -0.850951 2 C s
# 153 0.764650 6 F py 68 0.756999 3 C s
# 148 -0.745204 6 F px 97 -0.724989 4 O s
#
# Vector 159 Occ=0.000000D+00 E= 6.344346D+00
# MO Center= -6.0D-01, 2.5D-01, 9.9D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.276544 2 C s 154 -1.038541 6 F pz
# 43 0.868377 2 C s 66 -0.846079 3 C py
# 150 0.822483 6 F pz 158 0.815265 6 F pz
# 153 0.792189 6 F py 42 -0.771837 2 C pz
# 14 -0.755832 1 F s 178 -0.755493 7 H s
#
# Vector 160 Occ=0.000000D+00 E= 6.399467D+00
# MO Center= -4.1D-01, -7.7D-01, -4.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.634269 3 C s 9 -1.301393 1 F pz
# 97 -1.271250 4 O s 43 -1.263154 2 C s
# 66 1.074924 3 C py 5 1.025898 1 F pz
# 83 0.990899 3 C dxy 64 0.940482 3 C s
# 13 0.877513 1 F pz 85 0.863705 3 C dyy
#
# Vector 161 Occ=0.000000D+00 E= 6.541831D+00
# MO Center= -6.9D-01, -3.9D-01, 7.5D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.345435 2 C s 43 1.959136 2 C s
# 97 -1.792360 4 O s 68 -1.457107 3 C s
# 70 1.448504 3 C py 69 1.152284 3 C px
# 14 -1.049957 1 F s 72 -1.012282 3 C s
# 35 -0.940056 2 C s 8 0.870428 1 F py
#
# Vector 162 Occ=0.000000D+00 E= 6.703982D+00
# MO Center= -5.5D-01, -4.0D-01, 5.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.921001 1 F py 83 0.882752 3 C dxy
# 97 -0.862912 4 O s 4 -0.690576 1 F py
# 153 0.632626 6 F py 154 0.633703 6 F pz
# 37 0.618098 2 C py 72 -0.606722 3 C s
# 64 0.602461 3 C s 39 0.582985 2 C s
#
# Vector 163 Occ=0.000000D+00 E= 6.747804D+00
# MO Center= 9.7D-01, 1.0D+00, -5.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 107 1.282576 4 O dxz 109 -1.015110 4 O dyz
# 136 0.684989 5 O dxz 113 -0.641688 4 O dxz
# 115 0.513534 4 O dyz 138 -0.467821 5 O dyz
# 142 -0.358067 5 O dxz 155 0.294600 6 F s
# 137 -0.266157 5 O dyy 134 0.259658 5 O dxx
#
# Vector 164 Occ=0.000000D+00 E= 6.819982D+00
# MO Center= 4.4D-01, 2.5D-01, -1.4D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 -0.775303 5 O dxz 134 0.743163 5 O dxx
# 137 -0.728130 5 O dyy 138 0.651096 5 O dyz
# 142 0.448248 5 O dxz 143 0.443165 5 O dyy
# 140 -0.434648 5 O dxx 105 0.385411 4 O dxx
# 144 -0.386553 5 O dyz 108 -0.361392 4 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.849592D+00
# MO Center= 1.1D+00, 1.3D+00, -2.3D-01, r^2= 7.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.170076 2 C s 110 1.005966 4 O dzz
# 130 -0.721682 5 O s 97 0.636710 4 O s
# 106 0.635008 4 O dxy 126 -0.616068 5 O s
# 105 -0.607923 4 O dxx 70 -0.567150 3 C py
# 116 -0.528930 4 O dzz 71 -0.483995 3 C pz
#
# Vector 166 Occ=0.000000D+00 E= 6.958287D+00
# MO Center= 5.2D-01, 3.9D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.991174 5 O dxz 138 -0.845390 5 O dyz
# 107 -0.757688 4 O dxz 142 -0.713760 5 O dxz
# 109 0.671512 4 O dyz 84 -0.653203 3 C dxz
# 144 0.593175 5 O dyz 137 -0.569920 5 O dyy
# 113 0.501046 4 O dxz 86 0.481901 3 C dyz
#
# Vector 167 Occ=0.000000D+00 E= 7.063563D+00
# MO Center= 1.0D+00, 1.1D+00, -4.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.878842 4 O dyy 105 0.845274 4 O dxx
# 114 0.671496 4 O dyy 111 -0.665341 4 O dxx
# 85 0.583145 3 C dyy 138 -0.548737 5 O dyz
# 106 0.515500 4 O dxy 136 0.501279 5 O dxz
# 98 0.473431 4 O px 55 0.468098 2 C dxz
#
# Vector 168 Occ=0.000000D+00 E= 7.151570D+00
# MO Center= 7.0D-01, 6.6D-01, -7.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.380422 3 C dxy 85 1.269271 3 C dyy
# 97 -1.205304 4 O s 109 1.116795 4 O dyz
# 126 -1.072044 5 O s 82 0.957884 3 C dxx
# 115 -0.941515 4 O dyz 107 0.891003 4 O dxz
# 138 -0.848923 5 O dyz 136 -0.838039 5 O dxz
#
# Vector 169 Occ=0.000000D+00 E= 7.208031D+00
# MO Center= 6.1D-01, 4.9D-01, -1.1D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.240213 5 O s 97 -2.831771 4 O s
# 70 1.851155 3 C py 129 1.502240 5 O pz
# 69 1.359284 3 C px 71 1.322546 3 C pz
# 39 1.263123 2 C s 101 -1.237963 4 O s
# 64 -1.140373 3 C s 186 -1.085826 8 H s
#
# Vector 170 Occ=0.000000D+00 E= 7.257996D+00
# MO Center= 9.1D-01, 9.0D-01, -6.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.751216 4 O s 126 3.737067 5 O s
# 72 2.413481 3 C s 43 -2.164791 2 C s
# 87 -2.045040 3 C dzz 68 1.687452 3 C s
# 85 -1.633669 3 C dyy 99 -1.493234 4 O py
# 64 -1.439573 3 C s 130 -1.445308 5 O s
#
# Vector 171 Occ=0.000000D+00 E= 7.332546D+00
# MO Center= 5.2D-01, 3.5D-01, -1.3D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.157364 2 C s 97 -1.746946 4 O s
# 87 1.554583 3 C dzz 128 -1.469540 5 O py
# 144 -1.337885 5 O dyz 186 -1.307382 8 H s
# 35 -1.216574 2 C s 138 1.216039 5 O dyz
# 127 -1.104042 5 O px 68 -1.013877 3 C s
#
# Vector 172 Occ=0.000000D+00 E= 7.460669D+00
# MO Center= 4.7D-01, 2.8D-01, -1.4D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.816968 3 C dyz 186 -1.575111 8 H s
# 126 1.414016 5 O s 84 1.365346 3 C dxz
# 135 -1.325181 5 O dxy 141 1.283782 5 O dxy
# 145 -0.885315 5 O dzz 115 0.830424 4 O dyz
# 128 -0.752299 5 O py 193 -0.684556 8 H py
#
# Vector 173 Occ=0.000000D+00 E= 8.680472D+00
# MO Center= -9.8D-02, -4.3D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.949427 2 C s 35 5.449012 2 C s
# 47 -3.151664 2 C dxx 50 -3.137759 2 C dyy
# 52 -3.152479 2 C dzz 53 -3.105727 2 C dxx
# 58 -3.087296 2 C dzz 56 -3.055954 2 C dyy
# 31 -1.784457 2 C s 68 -1.538167 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 8.810420D+00
# MO Center= 5.3D-01, 4.4D-01, -3.8D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.824468 3 C s 64 5.715644 3 C s
# 79 -3.091296 3 C dyy 76 -3.061679 3 C dxx
# 81 -3.034158 3 C dzz 82 -2.839476 3 C dxx
# 85 -2.844034 3 C dyy 87 -2.740666 3 C dzz
# 60 -1.727830 3 C s 101 -1.515943 4 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.012671D+00
# MO Center= -8.6D-01, -6.5D-01, 7.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.852018 1 F dxz 165 -0.630460 6 F dxz
# 22 -0.613947 1 F dyz 168 -0.517525 6 F dzz
# 166 0.502794 6 F dyy 21 0.494350 1 F dyy
# 19 -0.478804 1 F dxy 97 -0.475631 4 O s
# 26 -0.408412 1 F dxz 164 0.399623 6 F dxy
#
# Vector 176 Occ=0.000000D+00 E= 9.055889D+00
# MO Center= -8.6D-01, -4.8D-01, 8.4D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.884099 6 F dyz 22 -0.602268 1 F dyz
# 20 0.587942 1 F dxz 163 0.531861 6 F dxx
# 18 -0.502779 1 F dxx 23 0.493884 1 F dzz
# 164 0.455674 6 F dxy 173 -0.420575 6 F dyz
# 165 0.408206 6 F dxz 166 -0.356309 6 F dyy
#
# Vector 177 Occ=0.000000D+00 E= 9.106879D+00
# MO Center= -8.7D-01, -3.5D-01, 9.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 0.953994 6 F dxy 20 -0.842404 1 F dxz
# 68 -0.717308 3 C s 39 0.684025 2 C s
# 167 0.681478 6 F dyz 176 0.585264 7 H s
# 57 0.574533 2 C dyz 126 0.525146 5 O s
# 168 -0.518667 6 F dzz 97 -0.488637 4 O s
#
# Vector 178 Occ=0.000000D+00 E= 9.129633D+00
# MO Center= -8.2D-01, -7.3D-01, 6.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.100114 3 C s 165 0.885297 6 F dxz
# 20 0.720800 1 F dxz 19 -0.698956 1 F dxy
# 23 -0.601579 1 F dzz 176 -0.541166 7 H s
# 18 0.531530 1 F dxx 167 0.512955 6 F dyz
# 76 -0.472188 3 C dxx 79 -0.473171 3 C dyy
#
# Vector 179 Occ=0.000000D+00 E= 9.149169D+00
# MO Center= -8.6D-01, -5.6D-01, 7.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 0.858090 1 F dyz 167 -0.662917 6 F dyz
# 163 0.645384 6 F dxx 19 -0.637278 1 F dxy
# 166 -0.507724 6 F dyy 68 0.477211 3 C s
# 18 -0.462489 1 F dxx 28 -0.441208 1 F dyz
# 21 0.418431 1 F dyy 41 0.414509 2 C py
#
# Vector 180 Occ=0.000000D+00 E= 9.309173D+00
# MO Center= -8.4D-01, -4.6D-01, 8.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.052514 2 C s 68 -0.896825 3 C s
# 97 -0.720128 4 O s 168 0.704669 6 F dzz
# 22 -0.642774 1 F dyz 21 0.577096 1 F dyy
# 42 -0.565770 2 C pz 64 -0.537004 3 C s
# 164 0.536218 6 F dxy 166 -0.537754 6 F dyy
#
# Vector 181 Occ=0.000000D+00 E= 9.387247D+00
# MO Center= -8.5D-01, -5.7D-01, 7.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 -0.936851 6 F dxz 20 0.916206 1 F dxz
# 164 0.718050 6 F dxy 97 -0.709337 4 O s
# 56 0.638192 2 C dyy 171 0.618126 6 F dxz
# 26 -0.600011 1 F dxz 58 -0.585681 2 C dzz
# 126 0.579772 5 O s 83 0.541251 3 C dxy
#
# Vector 182 Occ=0.000000D+00 E= 9.512585D+00
# MO Center= -8.3D-01, -5.3D-01, 7.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.919902 2 C s 58 -0.880727 2 C dzz
# 19 -0.837260 1 F dxy 167 0.752919 6 F dyz
# 22 0.735532 1 F dyz 64 0.685925 3 C s
# 56 -0.616540 2 C dyy 25 0.584276 1 F dxy
# 163 -0.583718 6 F dxx 173 -0.560946 6 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.742969D+00
# MO Center= -8.8D-01, -2.0D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 1.977735 6 F s 10 -1.273760 1 F s
# 164 1.085808 6 F dxy 68 -1.041464 3 C s
# 165 0.994466 6 F dxz 170 -0.951019 6 F dxy
# 41 -0.920150 2 C py 37 -0.875919 2 C py
# 167 -0.870120 6 F dyz 171 -0.868471 6 F dxz
#
# Vector 184 Occ=0.000000D+00 E= 9.750146D+00
# MO Center= -8.2D-01, -8.7D-01, 5.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.141668 1 F s 39 2.017994 2 C s
# 155 1.459306 6 F s 56 -1.382848 2 C dyy
# 53 -1.363671 2 C dxx 43 -1.278789 2 C s
# 58 -1.169214 2 C dzz 19 -1.133715 1 F dxy
# 12 0.968353 1 F py 72 0.968049 3 C s
#
# Vector 185 Occ=0.000000D+00 E= 1.757573D+01
# MO Center= 5.4D-01, 3.8D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.785962 5 O s 126 4.666522 5 O s
# 93 3.950198 4 O s 97 3.177226 4 O s
# 134 -2.851200 5 O dxx 137 -2.844862 5 O dyy
# 139 -2.857559 5 O dzz 72 2.549474 3 C s
# 145 -2.280848 5 O dzz 140 -2.250626 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.779349D+01
# MO Center= 9.9D-01, 1.0D+00, -5.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.546718 4 O s 97 6.321053 4 O s
# 122 -3.848229 5 O s 126 -3.684940 5 O s
# 105 -2.862932 4 O dxx 108 -2.864696 4 O dyy
# 110 -2.860492 4 O dzz 116 -2.431661 4 O dzz
# 111 -2.392026 4 O dxx 114 -2.347970 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.287915D+01
# MO Center= -8.7D-01, -4.1D-01, 9.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.441356 6 F s 6 -5.507787 1 F s
# 155 4.128904 6 F s 10 -3.479331 1 F s
# 163 -2.553358 6 F dxx 166 -2.560310 6 F dyy
# 168 -2.552992 6 F dzz 18 2.177672 1 F dxx
# 21 2.181857 1 F dyy 23 2.186118 1 F dzz
#
# Vector 188 Occ=0.000000D+00 E= 2.308977D+01
# MO Center= -8.7D-01, -7.0D-01, 7.0D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.415553 1 F s 151 5.478997 6 F s
# 10 4.546893 1 F s 155 3.880454 6 F s
# 43 3.610285 2 C s 18 -2.572023 1 F dxx
# 21 -2.563246 1 F dyy 23 -2.565564 1 F dzz
# 72 -2.231889 3 C s 163 -2.196609 6 F dxx
#
# Vector 189 Occ=0.000000D+00 E= 3.530418D+01
# MO Center= 3.0D-01, 8.2D-02, 2.0D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.627364 3 C s 39 7.502335 2 C s
# 64 4.515475 3 C s 60 -3.509431 3 C s
# 35 3.411146 2 C s 31 -2.914165 2 C s
# 82 -2.300059 3 C dxx 87 -2.254363 3 C dzz
# 85 -2.178975 3 C dyy 76 -2.148822 3 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 3.572383D+01
# MO Center= 1.8D-01, -7.8D-02, 2.3D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.579249 2 C s 68 -8.510828 3 C s
# 31 -3.550164 2 C s 35 3.218499 2 C s
# 53 -2.966425 2 C dxx 58 -2.979292 2 C dzz
# 56 -2.958482 2 C dyy 60 2.929037 3 C s
# 64 -2.737223 3 C s 85 2.438871 3 C dyy
#
# Vector 191 Occ=0.000000D+00 E= 6.679838D+01
# MO Center= 5.9D-01, 4.5D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.512400 5 O s 126 4.323432 5 O s
# 118 -3.587330 5 O s 97 3.504937 4 O s
# 93 2.949129 4 O s 72 2.850232 3 C s
# 89 -2.400031 4 O s 117 2.250313 5 O s
# 130 -2.139024 5 O s 145 -1.984651 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.740576D+01
# MO Center= 9.4D-01, 9.5D-01, -6.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.206728 4 O s 93 4.316577 4 O s
# 126 -4.034040 5 O s 89 -3.627001 4 O s
# 122 -2.907612 5 O s 118 2.431816 5 O s
# 88 2.258436 4 O s 116 -2.151358 4 O dzz
# 111 -2.125415 4 O dxx 114 -2.088010 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.477121D+01
# MO Center= -8.7D-01, -4.0D-01, 9.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.956148 6 F s 155 3.510706 6 F s
# 6 -3.358370 1 F s 147 -3.190252 6 F s
# 10 -2.932689 1 F s 2 2.702868 1 F s
# 146 2.101087 6 F s 1 -1.780007 1 F s
# 169 -1.600302 6 F dxx 174 -1.604960 6 F dzz
#
# Vector 194 Occ=0.000000D+00 E= 8.547125D+01
# MO Center= -8.7D-01, -7.0D-01, 7.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.006552 1 F s 10 3.974764 1 F s
# 151 3.397008 6 F s 43 3.362491 2 C s
# 155 3.367045 6 F s 2 -3.228927 1 F s
# 147 -2.735957 6 F s 1 2.109251 1 F s
# 72 -2.091352 3 C s 146 1.787374 6 F s
#
#
# center of mass
# --------------
# x = -0.05057147 y = -0.00509895 z = 0.05270704
#
# moments of inertia (a.u.)
# ------------------
# 628.466850417447 -164.759509120121 146.580352165648
# -164.759509120121 559.825553096673 21.502851136334
# 146.580352165648 21.502851136334 482.879364787079
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.194002 0.115097 0.115097 -0.424195
# 1 0 1 0 -1.073463 -0.206870 -0.206870 -0.659724
# 1 0 0 1 0.011573 -0.319912 -0.319912 0.651398
#
# 2 2 0 0 -26.012704 -64.025129 -64.025129 102.037555
# 2 1 1 0 -2.711117 -41.439961 -41.439961 80.168806
# 2 1 0 1 2.672770 35.504694 35.504694 -68.336618
# 2 0 2 0 -26.467899 -81.251843 -81.251843 136.035788
# 2 0 1 1 0.702684 5.885574 5.885574 -11.068464
# 2 0 0 2 -24.261305 -102.678266 -102.678266 181.095228
#
# Line search:
# step= 1.00 grad=-1.1D-02 hess= 7.8D-03 energy= -427.700847 mode=downhill
# new step= 0.71 predicted energy= -427.701493
# 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 F 9.0000 -0.82621441 -1.44397286 0.15631950
# 2 C 6.0000 -0.08033264 -0.41325763 0.68065458
# 3 C 6.0000 0.55108495 0.42735388 -0.43294567
# 4 O 8.0000 1.24475299 1.36353889 -0.20079653
# 5 O 8.0000 0.29164414 0.02868158 -1.69395255
# 6 F 9.0000 -0.91302393 0.34460786 1.43170355
# 7 H 1.0000 0.69073722 -0.84948669 1.31735724
# 8 H 1.0000 -0.31460334 -0.72388671 -1.68777346
#
# Atomic Mass
# -----------
#
# F 18.998400
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 248.9611958174
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.3048509304 -0.4635819726 0.4725299484
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 85.5
# Time prior to 1st pass: 85.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.7008385507 -6.77D+02 3.88D-04 5.11D-03 89.3
# d= 0,ls=0.0,diis 2 -427.7015055378 -6.67D-04 8.19D-05 3.49D-04 93.2
# d= 0,ls=0.0,diis 3 -427.7015038142 1.72D-06 4.67D-05 3.93D-04 97.2
# d= 0,ls=0.0,diis 4 -427.7015345702 -3.08D-05 1.22D-05 2.40D-05 101.0
# d= 0,ls=0.0,diis 5 -427.7015365132 -1.94D-06 4.01D-06 2.40D-06 104.8
# d= 0,ls=0.0,diis 6 -427.7015367006 -1.87D-07 1.72D-06 4.99D-07 108.7
#
#
# Total DFT energy = -427.701536700647
# One electron energy = -1083.441492440368
# Coulomb energy = 456.490555993943
# Exchange-Corr. energy = -49.711796071624
# Nuclear repulsion energy = 248.961195817401
#
# Numeric. integr. density = 48.000001755410
#
# Total iterative time = 23.2s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474284D+01
# MO Center= -8.3D-01, -1.4D+00, 1.6D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548709 1 F s 2 0.466965 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473478D+01
# MO Center= -9.1D-01, 3.4D-01, 1.4D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548704 6 F s 147 0.466995 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921227D+01
# MO Center= 2.9D-01, 2.9D-02, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552669 5 O s 118 0.463402 5 O s
# 126 0.032313 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.915643D+01
# MO Center= 1.2D+00, 1.4D+00, -2.0D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552650 4 O s 89 0.463401 4 O s
# 97 0.038743 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038544D+01
# MO Center= -8.1D-02, -4.1D-01, 6.8D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565412 2 C s 31 0.453243 2 C s
# 39 0.083551 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.034755D+01
# MO Center= 5.5D-01, 4.3D-01, -4.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565214 3 C s 60 0.453198 3 C s
# 68 0.078970 3 C s 64 0.027390 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.302541D+00
# MO Center= -7.4D-01, -5.8D-01, 7.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.392943 1 F s 151 0.363743 6 F s
# 10 0.295123 1 F s 155 0.264784 6 F s
# 35 0.160516 2 C s 2 -0.131456 1 F s
# 147 -0.121339 6 F s 1 -0.085602 1 F s
# 146 -0.078996 6 F s 31 -0.067111 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.244586D+00
# MO Center= -7.8D-01, -4.8D-01, 8.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -0.431071 6 F s 6 0.403663 1 F s
# 155 -0.290658 6 F s 10 0.278964 1 F s
# 147 0.141637 6 F s 2 -0.132968 1 F s
# 146 0.092160 6 F s 1 -0.086504 1 F s
# 37 -0.066801 2 C py 33 -0.051125 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.145948D+00
# MO Center= 5.3D-01, 3.8D-01, -9.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.398803 5 O s 93 0.273841 4 O s
# 126 0.237435 5 O s 64 0.235123 3 C s
# 97 0.147829 4 O s 118 -0.133532 5 O s
# 68 0.102628 3 C s 60 -0.099957 3 C s
# 89 -0.092998 4 O s 117 -0.086626 5 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.069774D+00
# MO Center= 7.2D-01, 6.4D-01, -7.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.399533 4 O s 122 -0.340288 5 O s
# 97 0.263567 4 O s 126 -0.204625 5 O s
# 89 -0.136707 4 O s 118 0.113512 5 O s
# 66 0.096047 3 C py 64 0.088943 3 C s
# 88 -0.088819 4 O s 62 0.083111 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.799969D-01
# MO Center= -7.5D-02, -3.0D-01, 4.3D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.430364 2 C s 64 0.182746 3 C s
# 151 -0.165753 6 F s 6 -0.163662 1 F s
# 10 -0.150074 1 F s 155 -0.150290 6 F s
# 31 -0.139115 2 C s 43 -0.119476 2 C s
# 93 -0.114533 4 O s 30 -0.091636 2 C s
#
# Vector 12 Occ=2.000000D+00 E=-6.598372D-01
# MO Center= 1.7D-01, -7.6D-03, -9.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.274418 3 C s 125 0.185904 5 O pz
# 124 0.174662 5 O py 93 -0.147788 4 O s
# 97 -0.140273 4 O s 186 -0.139858 8 H s
# 123 0.130184 5 O px 121 0.126480 5 O pz
# 129 0.125778 5 O pz 185 -0.123759 8 H s
#
# Vector 13 Occ=2.000000D+00 E=-6.305396D-01
# MO Center= -1.6D-01, -3.0D-01, 9.0D-03, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.179891 1 F pz 67 -0.153920 3 C pz
# 13 0.149883 1 F pz 153 -0.148433 6 F py
# 38 0.135931 2 C pz 37 -0.135168 2 C py
# 5 0.125132 1 F pz 124 0.122414 5 O py
# 157 -0.117077 6 F py 63 -0.108313 3 C pz
#
# Vector 14 Occ=2.000000D+00 E=-6.009014D-01
# MO Center= -3.0D-01, -4.4D-01, 8.3D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.218031 2 C px 154 0.210418 6 F pz
# 8 -0.181115 1 F py 158 0.168492 6 F pz
# 12 -0.152086 1 F py 39 0.149412 2 C s
# 32 0.147914 2 C px 150 0.145947 6 F pz
# 176 0.129493 7 H s 4 -0.125787 1 F py
#
# Vector 15 Occ=2.000000D+00 E=-5.934690D-01
# MO Center= -7.1D-01, -5.4D-01, 6.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.220438 6 F px 8 -0.202939 1 F py
# 7 -0.188956 1 F px 156 0.167158 6 F px
# 37 0.163311 2 C py 12 -0.154172 1 F py
# 38 0.151718 2 C pz 148 0.151995 6 F px
# 11 -0.145948 1 F px 4 -0.140164 1 F py
#
# Vector 16 Occ=2.000000D+00 E=-4.969180D-01
# MO Center= 5.8D-01, 6.3D-01, -1.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.260260 4 O s 93 0.223813 4 O s
# 95 0.215086 4 O py 9 -0.179714 1 F pz
# 94 0.160598 4 O px 13 -0.155446 1 F pz
# 91 0.154772 4 O py 64 -0.146646 3 C s
# 99 0.139942 4 O py 152 0.133242 6 F px
#
# Vector 17 Occ=2.000000D+00 E=-4.888855D-01
# MO Center= -1.4D-01, 6.5D-02, 1.6D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.211079 6 F py 7 0.182498 1 F px
# 157 0.176469 6 F py 11 0.152199 1 F px
# 149 0.147106 6 F py 124 0.146351 5 O py
# 3 0.126453 1 F px 66 0.123288 3 C py
# 128 0.117927 5 O py 94 -0.115006 4 O px
#
# Vector 18 Occ=2.000000D+00 E=-4.732767D-01
# MO Center= 8.5D-02, 2.2D-01, -3.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.221772 5 O px 154 -0.202228 6 F pz
# 127 0.180350 5 O px 158 -0.177649 6 F pz
# 65 0.157617 3 C px 119 0.152013 5 O px
# 150 -0.140432 6 F pz 94 0.119591 4 O px
# 125 -0.119864 5 O pz 153 0.118755 6 F py
#
# Vector 19 Occ=2.000000D+00 E=-4.718092D-01
# MO Center= -2.2D-01, -2.3D-01, 3.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.257837 1 F pz 13 0.228694 1 F pz
# 5 0.181078 1 F pz 152 -0.150192 6 F px
# 97 0.139423 4 O s 8 -0.137519 1 F py
# 95 0.132885 4 O py 154 -0.128004 6 F pz
# 156 -0.126259 6 F px 12 -0.124910 1 F py
#
# Vector 20 Occ=2.000000D+00 E=-4.553664D-01
# MO Center= -5.3D-01, -6.0D-01, 2.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.241723 1 F px 8 -0.234806 1 F py
# 11 0.219930 1 F px 12 -0.204394 1 F py
# 153 -0.180945 6 F py 3 0.169609 1 F px
# 4 -0.163503 1 F py 157 -0.158016 6 F py
# 154 -0.136128 6 F pz 149 -0.125284 6 F py
#
# Vector 21 Occ=2.000000D+00 E=-4.377305D-01
# MO Center= -3.4D-01, -1.4D-01, 2.0D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.251550 6 F px 156 0.223879 6 F px
# 9 0.214399 1 F pz 13 0.190513 1 F pz
# 148 0.175335 6 F px 124 -0.160512 5 O py
# 5 0.149374 1 F pz 125 0.142613 5 O pz
# 153 0.127523 6 F py 126 -0.126200 5 O s
#
# Vector 22 Occ=2.000000D+00 E=-4.047644D-01
# MO Center= 5.3D-02, 6.9D-02, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.182558 6 F pz 96 0.174395 4 O pz
# 153 -0.170262 6 F py 158 0.162826 6 F pz
# 176 -0.157109 7 H s 157 -0.153557 6 F py
# 100 0.146637 4 O pz 126 0.140321 5 O s
# 150 0.128023 6 F pz 67 0.124134 3 C pz
#
# Vector 23 Occ=2.000000D+00 E=-3.617483D-01
# MO Center= 7.0D-01, 6.1D-01, -9.2D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 -0.252282 5 O px 94 0.239740 4 O px
# 127 -0.226057 5 O px 124 0.202449 5 O py
# 98 0.198325 4 O px 128 0.182965 5 O py
# 95 -0.177928 4 O py 119 -0.171984 5 O px
# 90 0.162804 4 O px 99 -0.148388 4 O py
#
# Vector 24 Occ=2.000000D+00 E=-3.200302D-01
# MO Center= 8.6D-01, 8.7D-01, -2.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.364748 4 O pz 100 0.318874 4 O pz
# 92 0.251937 4 O pz 125 0.143290 5 O pz
# 38 0.116234 2 C pz 86 0.112215 3 C dyz
# 129 0.104064 5 O pz 35 -0.097551 2 C s
# 121 0.097791 5 O pz 34 0.085328 2 C pz
#
# Vector 25 Occ=0.000000D+00 E=-5.371489D-02
# MO Center= 4.8D-01, 3.8D-01, -7.8D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.584158 2 C s 178 -0.521215 7 H s
# 69 0.413285 3 C px 177 -0.315520 7 H s
# 44 0.294200 2 C px 65 0.267479 3 C px
# 70 -0.232334 3 C py 98 -0.219367 4 O px
# 40 0.206124 2 C px 94 -0.194960 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.098514D-02
# MO Center= -9.0D-02, -1.2D+00, -1.0D+00, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.281901 2 C s 178 -1.091271 7 H s
# 188 -1.075202 8 H s 44 0.409985 2 C px
# 75 -0.272349 3 C pz 72 -0.261920 3 C s
# 46 0.232016 2 C pz 126 0.208582 5 O s
# 73 -0.205219 3 C px 45 0.200297 2 C py
#
# Vector 27 Occ=0.000000D+00 E= 4.795439D-03
# MO Center= 9.4D-01, -1.3D+00, 8.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.080354 2 C s 178 -2.937040 7 H s
# 188 1.134948 8 H s 72 -1.045485 3 C s
# 44 0.571275 2 C px 39 0.534912 2 C s
# 177 -0.475772 7 H s 46 0.362543 2 C pz
# 14 -0.315914 1 F s 187 0.310454 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 3.142146D-02
# MO Center= 5.0D-01, 1.4D-01, 2.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.035275 2 C s 45 1.483483 2 C py
# 72 -1.436573 3 C s 101 -1.315007 4 O s
# 68 0.934519 3 C s 73 0.803511 3 C px
# 74 0.800952 3 C py 75 -0.790134 3 C pz
# 14 0.709035 1 F s 39 -0.530120 2 C s
#
# Vector 29 Occ=0.000000D+00 E= 3.750119D-02
# MO Center= -5.6D-01, -3.1D-01, 1.1D+00, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.838125 3 C s 43 -1.758437 2 C s
# 39 1.698275 2 C s 44 -1.378001 2 C px
# 159 -1.092665 6 F s 46 0.989585 2 C pz
# 75 0.814579 3 C pz 68 -0.513642 3 C s
# 178 0.437999 7 H s 130 0.416263 5 O s
#
# Vector 30 Occ=0.000000D+00 E= 5.966040D-02
# MO Center= -5.3D-02, 1.1D-01, -8.1D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.468216 2 C s 188 -2.237860 8 H s
# 72 2.067589 3 C s 101 -1.571554 4 O s
# 68 1.122711 3 C s 75 -1.042594 3 C pz
# 46 -0.962422 2 C pz 178 -0.921238 7 H s
# 130 -0.896424 5 O s 14 -0.861851 1 F s
#
# Vector 31 Occ=0.000000D+00 E= 7.736771D-02
# MO Center= 1.8D-01, 1.4D-01, -3.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 2.498579 3 C px 72 -2.170077 3 C s
# 46 -1.979947 2 C pz 75 1.919338 3 C pz
# 44 -1.877686 2 C px 130 1.558334 5 O s
# 39 1.292805 2 C s 68 -1.172451 3 C s
# 178 1.010700 7 H s 101 -0.963223 4 O s
#
# Vector 32 Occ=0.000000D+00 E= 8.089488D-02
# MO Center= 4.7D-01, 3.0D-01, -5.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.363661 2 C s 75 -2.108559 3 C pz
# 73 1.820055 3 C px 46 1.433886 2 C pz
# 72 -1.185359 3 C s 178 -1.136810 7 H s
# 187 -0.775169 8 H s 74 0.722863 3 C py
# 68 0.714308 3 C s 45 -0.577292 2 C py
#
# Vector 33 Occ=0.000000D+00 E= 8.747074D-02
# MO Center= 5.7D-01, 1.2D-01, -2.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.591021 3 C s 43 -5.868255 2 C s
# 74 -4.701752 3 C py 130 -2.811978 5 O s
# 46 2.544307 2 C pz 188 -1.799536 8 H s
# 73 -1.457366 3 C px 44 -1.013974 2 C px
# 178 -0.947374 7 H s 159 -0.820110 6 F s
#
# Vector 34 Occ=0.000000D+00 E= 9.975217D-02
# MO Center= 3.9D-01, -2.4D-01, 9.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.601948 7 H s 43 -4.352255 2 C s
# 72 -3.158664 3 C s 46 -2.802202 2 C pz
# 44 -2.190043 2 C px 75 -2.134472 3 C pz
# 101 2.116479 4 O s 45 1.706778 2 C py
# 39 -1.353622 2 C s 177 1.238507 7 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.123874D-01
# MO Center= 5.5D-01, -6.9D-01, 7.3D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.782156 3 C s 178 -3.873926 7 H s
# 45 -2.444977 2 C py 43 1.652650 2 C s
# 68 -1.654812 3 C s 73 -1.509868 3 C px
# 46 1.347344 2 C pz 44 1.148418 2 C px
# 130 -1.104024 5 O s 14 -0.851013 1 F s
#
# Vector 36 Occ=0.000000D+00 E= 1.231254D-01
# MO Center= -2.0D-01, -8.2D-01, -1.6D+00, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.819137 3 C s 43 -9.664182 2 C s
# 75 3.899120 3 C pz 46 2.893192 2 C pz
# 187 -2.619684 8 H s 188 2.501290 8 H s
# 178 -2.354903 7 H s 45 -2.221662 2 C py
# 74 -1.552992 3 C py 130 1.232731 5 O s
#
# Vector 37 Occ=0.000000D+00 E= 1.285341D-01
# MO Center= 2.2D-01, -1.2D-01, 3.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.684264 2 C s 72 -30.098410 3 C s
# 75 -7.034325 3 C pz 46 -6.171704 2 C pz
# 45 5.068678 2 C py 74 4.428879 3 C py
# 44 3.855146 2 C px 73 3.641283 3 C px
# 159 -1.776739 6 F s 14 -1.732430 1 F s
#
# Vector 38 Occ=0.000000D+00 E= 1.432898D-01
# MO Center= 2.3D-01, -5.8D-01, 5.4D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.461907 2 C s 43 3.611047 2 C s
# 177 -2.673444 7 H s 72 -2.062856 3 C s
# 44 1.918686 2 C px 75 -1.071075 3 C pz
# 73 -1.014249 3 C px 159 -0.955896 6 F s
# 42 0.724743 2 C pz 160 -0.561801 6 F px
#
# Vector 39 Occ=0.000000D+00 E= 1.719527D-01
# MO Center= 1.3D-02, -2.3D-01, 6.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.531324 2 C s 72 -4.606507 3 C s
# 39 2.835883 2 C s 177 -1.639981 7 H s
# 75 -1.608192 3 C pz 68 -1.386300 3 C s
# 40 1.098206 2 C px 44 1.090448 2 C px
# 159 -0.966000 6 F s 70 0.930205 3 C py
#
# Vector 40 Occ=0.000000D+00 E= 1.911347D-01
# MO Center= -8.7D-02, 3.5D-02, -7.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.162417 3 C s 43 -9.572275 2 C s
# 68 -4.627224 3 C s 46 4.048752 2 C pz
# 39 2.746332 2 C s 74 -2.225072 3 C py
# 178 -1.953081 7 H s 73 -1.823915 3 C px
# 45 -1.751117 2 C py 133 1.551221 5 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.034763D-01
# MO Center= 2.7D-01, -7.3D-02, -1.1D+00, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.165088 3 C s 39 3.130224 2 C s
# 133 -2.443452 5 O pz 130 -2.411259 5 O s
# 71 -1.688682 3 C pz 188 -1.670064 8 H s
# 45 -1.284002 2 C py 68 1.126985 3 C s
# 43 -1.040706 2 C s 41 0.988884 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 2.061177D-01
# MO Center= 9.8D-02, 1.5D-01, 1.8D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.738206 2 C s 72 -15.723233 3 C s
# 101 3.133781 4 O s 75 -2.875645 3 C pz
# 46 -2.490410 2 C pz 44 2.428993 2 C px
# 177 -2.418258 7 H s 68 -2.282228 3 C s
# 130 2.146338 5 O s 45 2.016663 2 C py
#
# Vector 43 Occ=0.000000D+00 E= 2.195302D-01
# MO Center= 4.2D-01, 5.2D-01, -2.8D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.450867 2 C s 72 -7.901137 3 C s
# 68 3.082690 3 C s 44 2.245219 2 C px
# 75 -2.239740 3 C pz 130 2.214099 5 O s
# 101 -2.188645 4 O s 177 -2.165987 7 H s
# 187 -1.771124 8 H s 178 -1.736456 7 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.342549D-01
# MO Center= -6.2D-02, 3.7D-01, 3.2D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.966422 2 C s 159 -2.090886 6 F s
# 130 -1.917564 5 O s 43 1.399427 2 C s
# 187 1.272916 8 H s 35 -1.196932 2 C s
# 75 1.166623 3 C pz 160 -1.161468 6 F px
# 178 -1.134987 7 H s 104 -1.121531 4 O pz
#
# Vector 45 Occ=0.000000D+00 E= 2.637439D-01
# MO Center= 3.5D-01, 5.2D-01, -3.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.544268 2 C s 73 -2.179134 3 C px
# 102 1.953939 4 O px 72 1.551166 3 C s
# 159 -1.335957 6 F s 14 -1.226506 1 F s
# 16 -1.191499 1 F py 101 -0.950046 4 O s
# 132 -0.888435 5 O py 130 0.827804 5 O s
#
# Vector 46 Occ=0.000000D+00 E= 2.702258D-01
# MO Center= 1.7D-01, -2.0D-01, -7.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.858401 2 C s 43 5.543846 2 C s
# 14 -3.298861 1 F s 101 -2.816169 4 O s
# 75 -2.103575 3 C pz 132 -2.022265 5 O py
# 187 -1.974621 8 H s 131 -1.926066 5 O px
# 188 -1.851009 8 H s 16 -1.782494 1 F py
#
# Vector 47 Occ=0.000000D+00 E= 2.773574D-01
# MO Center= 2.6D-01, 9.0D-01, -2.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.401121 2 C s 72 -9.097730 3 C s
# 39 -5.222438 2 C s 74 4.415028 3 C py
# 44 2.207562 2 C px 75 -2.117502 3 C pz
# 14 2.057067 1 F s 103 -2.002000 4 O py
# 132 -1.862226 5 O py 73 1.830978 3 C px
#
# Vector 48 Occ=0.000000D+00 E= 2.915851D-01
# MO Center= 4.3D-01, 3.1D-01, -5.4D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.631193 3 C s 43 -13.974070 2 C s
# 130 -6.367125 5 O s 68 5.250732 3 C s
# 75 5.165951 3 C pz 74 -4.489379 3 C py
# 73 -3.790034 3 C px 187 3.737805 8 H s
# 101 -3.647812 4 O s 46 3.073953 2 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.950304D-01
# MO Center= 3.1D-01, 2.1D-01, 8.2D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.703205 3 C s 43 -4.735568 2 C s
# 101 -3.903544 4 O s 44 -2.797201 2 C px
# 130 -2.455646 5 O s 39 -2.304096 2 C s
# 187 2.219313 8 H s 68 2.187270 3 C s
# 132 1.661489 5 O py 73 1.447854 3 C px
#
# Vector 50 Occ=0.000000D+00 E= 3.028720D-01
# MO Center= 1.2D-01, 7.7D-01, -1.6D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.142246 3 C s 43 4.118235 2 C s
# 101 3.350104 4 O s 39 -2.198083 2 C s
# 187 -2.073415 8 H s 132 -1.925550 5 O py
# 131 -1.675840 5 O px 104 -1.445436 4 O pz
# 75 -1.249615 3 C pz 160 1.193593 6 F px
#
# Vector 51 Occ=0.000000D+00 E= 3.108814D-01
# MO Center= 4.6D-01, 3.5D-01, -7.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.931342 5 O s 72 -8.732121 3 C s
# 68 -5.700257 3 C s 187 -4.505441 8 H s
# 73 3.072012 3 C px 75 3.083932 3 C pz
# 74 2.953412 3 C py 43 2.470882 2 C s
# 188 2.012246 8 H s 46 -1.863319 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 3.248311D-01
# MO Center= -4.3D-01, -5.7D-01, 4.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.104878 2 C s 74 2.553439 3 C py
# 45 -2.206107 2 C py 46 -2.134609 2 C pz
# 101 -1.902051 4 O s 14 -1.801052 1 F s
# 72 -1.709612 3 C s 75 1.624016 3 C pz
# 16 1.578264 1 F py 39 1.557766 2 C s
#
# Vector 53 Occ=0.000000D+00 E= 3.374079D-01
# MO Center= -7.1D-01, -3.0D-02, 4.1D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.566140 5 O s 39 3.193208 2 C s
# 178 -2.710638 7 H s 46 2.665972 2 C pz
# 101 -2.232816 4 O s 44 2.166428 2 C px
# 45 -1.874014 2 C py 133 1.837424 5 O pz
# 161 1.810126 6 F py 160 -1.428945 6 F px
#
# Vector 54 Occ=0.000000D+00 E= 3.453265D-01
# MO Center= -6.6D-01, -9.5D-01, 3.5D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.172404 3 C s 45 -3.054057 2 C py
# 178 -2.974087 7 H s 187 -2.979053 8 H s
# 39 -2.578145 2 C s 17 -2.490436 1 F pz
# 46 2.423312 2 C pz 75 2.430435 3 C pz
# 68 2.024848 3 C s 130 1.720460 5 O s
#
# Vector 55 Occ=0.000000D+00 E= 3.605147D-01
# MO Center= 2.2D-01, -9.2D-02, 1.3D+00, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.936882 2 C s 178 -5.985128 7 H s
# 159 -4.601589 6 F s 39 4.305609 2 C s
# 130 -3.660291 5 O s 101 -3.433964 4 O s
# 177 -3.352634 7 H s 46 2.661840 2 C pz
# 44 2.644950 2 C px 187 2.442926 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 3.713228D-01
# MO Center= -2.1D-01, 2.5D-01, 4.1D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.037146 2 C s 72 -19.148544 3 C s
# 68 -5.775487 3 C s 159 -4.775535 6 F s
# 75 -4.311623 3 C pz 101 3.978736 4 O s
# 130 3.950509 5 O s 46 -3.585632 2 C pz
# 74 3.277116 3 C py 39 3.248889 2 C s
#
# Vector 57 Occ=0.000000D+00 E= 3.985662D-01
# MO Center= -4.6D-01, -4.9D-01, -2.7D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.586500 2 C s 72 -9.068968 3 C s
# 14 -6.585688 1 F s 130 3.300530 5 O s
# 68 -3.201334 3 C s 187 2.817963 8 H s
# 159 2.489690 6 F s 133 2.012336 5 O pz
# 16 -1.989406 1 F py 10 1.897443 1 F s
#
# Vector 58 Occ=0.000000D+00 E= 4.210587D-01
# MO Center= 5.2D-01, 4.2D-01, 6.1D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.399452 3 C s 101 -6.607772 4 O s
# 39 -5.919412 2 C s 159 2.858177 6 F s
# 41 -2.432403 2 C py 64 -2.349773 3 C s
# 70 2.067061 3 C py 71 2.013529 3 C pz
# 97 -1.716361 4 O s 69 1.421772 3 C px
#
# Vector 59 Occ=0.000000D+00 E= 4.623475D-01
# MO Center= 3.3D-01, -6.3D-01, 7.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.339741 2 C s 43 5.288470 2 C s
# 177 -4.504541 7 H s 130 -4.352122 5 O s
# 14 -3.664261 1 F s 35 -3.638143 2 C s
# 187 3.208538 8 H s 101 -2.140453 4 O s
# 56 -1.971937 2 C dyy 53 -1.805436 2 C dxx
#
# Vector 60 Occ=0.000000D+00 E= 4.821281D-01
# MO Center= -2.2D-01, -7.1D-01, -1.0D+00, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 5.038177 8 H s 68 -2.792561 3 C s
# 72 -1.839439 3 C s 132 1.557277 5 O py
# 186 -1.499525 8 H s 41 -1.468013 2 C py
# 43 1.443368 2 C s 71 1.431248 3 C pz
# 10 -1.347340 1 F s 131 1.334999 5 O px
#
# Vector 61 Occ=0.000000D+00 E= 5.156691D-01
# MO Center= 4.8D-01, -3.7D-01, 3.8D-02, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.022585 2 C s 72 -12.451583 3 C s
# 187 -5.344191 8 H s 130 4.387112 5 O s
# 159 -3.432852 6 F s 101 3.116795 4 O s
# 74 2.702874 3 C py 68 -2.563456 3 C s
# 44 2.550147 2 C px 40 -2.510541 2 C px
#
# Vector 62 Occ=0.000000D+00 E= 5.201724D-01
# MO Center= 1.2D-01, -1.2D-01, -1.7D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 17.081524 3 C s 43 11.196814 2 C s
# 72 -9.627686 3 C s 130 -6.009274 5 O s
# 64 -4.736044 3 C s 14 -3.917545 1 F s
# 70 -3.422695 3 C py 40 -3.079107 2 C px
# 187 3.019981 8 H s 75 -2.964897 3 C pz
#
# Vector 63 Occ=0.000000D+00 E= 5.616712D-01
# MO Center= 9.1D-03, -4.0D-01, 2.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.823742 2 C s 72 -9.502964 3 C s
# 68 -6.035222 3 C s 41 -4.873999 2 C py
# 130 3.916527 5 O s 14 -3.802385 1 F s
# 101 3.501695 4 O s 159 3.458705 6 F s
# 177 -3.263440 7 H s 187 -2.744701 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 5.714834D-01
# MO Center= 3.1D-01, 7.0D-03, 3.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 4.634993 2 C pz 39 4.534802 2 C s
# 159 -2.921767 6 F s 68 2.344926 3 C s
# 177 -2.341889 7 H s 70 -2.130078 3 C py
# 43 2.048947 2 C s 130 1.773064 5 O s
# 72 -1.704297 3 C s 187 -1.652508 8 H s
#
# Vector 65 Occ=0.000000D+00 E= 5.851936D-01
# MO Center= 1.3D-01, 1.0D-01, 6.5D-05, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.189684 3 C s 42 4.477555 2 C pz
# 43 3.541126 2 C s 159 -3.498253 6 F s
# 177 -3.355565 7 H s 39 2.399879 2 C s
# 69 -2.341927 3 C px 130 -2.188128 5 O s
# 64 -1.476324 3 C s 101 -1.369965 4 O s
#
# Vector 66 Occ=0.000000D+00 E= 6.325002D-01
# MO Center= 2.8D-01, -2.0D-01, -3.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 18.627651 2 C s 68 -14.750699 3 C s
# 130 6.934560 5 O s 14 -5.866160 1 F s
# 35 -5.724422 2 C s 71 3.946990 3 C pz
# 64 3.633052 3 C s 58 -3.143239 2 C dzz
# 53 -3.071516 2 C dxx 56 -2.974248 2 C dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.597951D-01
# MO Center= 2.6D-01, -2.7D-01, 1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 21.458788 2 C s 71 -6.598928 3 C pz
# 130 -5.833585 5 O s 72 5.623851 3 C s
# 35 -4.917027 2 C s 68 -3.482749 3 C s
# 14 -2.767395 1 F s 53 -2.665056 2 C dxx
# 58 -2.540696 2 C dzz 159 -2.532478 6 F s
#
# Vector 68 Occ=0.000000D+00 E= 6.642750D-01
# MO Center= 6.5D-01, 7.4D-01, -3.0D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.016024 3 C s 101 -6.613155 4 O s
# 70 4.369287 3 C py 97 -3.091348 4 O s
# 130 2.788330 5 O s 71 2.648710 3 C pz
# 64 -2.531060 3 C s 69 2.424419 3 C px
# 126 2.228922 5 O s 103 2.208863 4 O py
#
# Vector 69 Occ=0.000000D+00 E= 6.964458D-01
# MO Center= -1.5D-02, 1.6D-01, -2.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.873583 2 C s 14 -4.452548 1 F s
# 35 -3.813354 2 C s 71 -3.523049 3 C pz
# 69 3.132784 3 C px 42 -2.946916 2 C pz
# 70 2.944154 3 C py 40 -2.088275 2 C px
# 56 -2.007630 2 C dyy 43 1.940631 2 C s
#
# Vector 70 Occ=0.000000D+00 E= 7.331833D-01
# MO Center= -2.5D-01, -1.9D-01, -5.9D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.072115 2 C s 159 -4.451507 6 F s
# 40 -3.403743 2 C px 35 -3.353642 2 C s
# 14 -2.611020 1 F s 101 -2.157650 4 O s
# 72 2.135443 3 C s 69 2.050973 3 C px
# 53 -2.010675 2 C dxx 41 1.885262 2 C py
#
# Vector 71 Occ=0.000000D+00 E= 8.001888D-01
# MO Center= 7.6D-02, -2.1D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.904119 2 C s 72 -6.125669 3 C s
# 14 -4.551483 1 F s 39 4.279214 2 C s
# 70 3.703511 3 C py 101 -2.843163 4 O s
# 69 2.633797 3 C px 97 -2.489378 4 O s
# 130 2.472781 5 O s 42 -2.237133 2 C pz
#
# Vector 72 Occ=0.000000D+00 E= 8.444543D-01
# MO Center= 1.1D-01, -2.1D-02, 4.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.947389 2 C s 159 -3.518976 6 F s
# 43 3.068556 2 C s 40 -2.670905 2 C px
# 35 -2.579461 2 C s 14 -2.046855 1 F s
# 72 -1.827037 3 C s 68 -1.536673 3 C s
# 56 -1.501054 2 C dyy 70 1.342397 3 C py
#
# Vector 73 Occ=0.000000D+00 E= 9.226551D-01
# MO Center= 3.7D-01, -1.8D-01, 3.1D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 5.911410 5 O s 70 5.034514 3 C py
# 68 -4.872392 3 C s 101 -4.288958 4 O s
# 97 -3.982881 4 O s 69 3.575249 3 C px
# 71 3.572525 3 C pz 42 -3.339777 2 C pz
# 72 -2.953840 3 C s 64 2.660837 3 C s
#
# Vector 74 Occ=0.000000D+00 E= 9.451783D-01
# MO Center= 3.1D-01, -8.6D-02, -2.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.989735 3 C s 130 -7.013191 5 O s
# 68 5.197848 3 C s 126 4.232164 5 O s
# 43 -3.741917 2 C s 187 2.760409 8 H s
# 97 2.170625 4 O s 101 -2.159876 4 O s
# 186 -2.152947 8 H s 74 -1.661435 3 C py
#
# Vector 75 Occ=0.000000D+00 E= 9.595755D-01
# MO Center= 5.9D-01, 2.8D-01, -9.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.058208 2 C s 97 -5.891045 4 O s
# 43 5.375926 2 C s 70 4.064263 3 C py
# 72 -2.911830 3 C s 71 -2.699698 3 C pz
# 69 2.649740 3 C px 99 2.646566 4 O py
# 101 -2.633854 4 O s 64 2.408079 3 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.009797D+00
# MO Center= 3.2D-01, -7.5D-02, -4.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.080412 3 C s 39 -5.791804 2 C s
# 72 4.627606 3 C s 130 -4.352945 5 O s
# 43 -3.700041 2 C s 64 -3.207693 3 C s
# 97 3.006267 4 O s 126 2.939598 5 O s
# 41 -2.900881 2 C py 85 -2.744573 3 C dyy
#
# Vector 77 Occ=0.000000D+00 E= 1.027690D+00
# MO Center= 3.9D-01, 5.8D-01, -1.2D+00, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.928062 2 C s 68 -4.717168 3 C s
# 14 -2.321909 1 F s 70 2.220627 3 C py
# 128 -2.202459 5 O py 130 2.056508 5 O s
# 69 1.763609 3 C px 101 -1.657732 4 O s
# 186 -1.582204 8 H s 43 1.569506 2 C s
#
# Vector 78 Occ=0.000000D+00 E= 1.031149D+00
# MO Center= 6.5D-01, 2.0D-01, -1.1D+00, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.767652 2 C s 126 3.392744 5 O s
# 43 -3.135920 2 C s 68 -2.934205 3 C s
# 72 2.787114 3 C s 42 -2.707850 2 C pz
# 70 2.443960 3 C py 101 -2.194148 4 O s
# 127 -2.185141 5 O px 186 -2.142489 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.069839D+00
# MO Center= 7.2D-01, 5.3D-01, -4.9D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.272669 5 O s 72 6.722293 3 C s
# 68 -6.166344 3 C s 39 5.521609 2 C s
# 43 -4.747806 2 C s 70 3.125595 3 C py
# 129 2.810838 5 O pz 71 2.367064 3 C pz
# 97 -2.254419 4 O s 69 1.907134 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.085376D+00
# MO Center= 1.1D+00, 1.3D+00, -1.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 -5.444418 4 O s 68 5.380514 3 C s
# 130 3.840766 5 O s 75 2.727274 3 C pz
# 39 -2.543280 2 C s 99 2.107109 4 O py
# 126 -2.057072 5 O s 72 1.756682 3 C s
# 74 1.678207 3 C py 14 1.605120 1 F s
#
# Vector 81 Occ=0.000000D+00 E= 1.097932D+00
# MO Center= 6.8D-01, 1.4D-01, -1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.224291 2 C s 72 -5.939737 3 C s
# 126 -4.356764 5 O s 39 3.613184 2 C s
# 101 3.451014 4 O s 97 -2.843282 4 O s
# 57 2.507341 2 C dyz 40 -1.948708 2 C px
# 14 -1.891062 1 F s 68 -1.751692 3 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.107242D+00
# MO Center= 1.8D-01, 4.1D-01, -8.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.541918 3 C s 97 6.845527 4 O s
# 126 5.844712 5 O s 43 -5.723576 2 C s
# 68 -5.395713 3 C s 130 -3.067126 5 O s
# 41 2.006187 2 C py 54 -1.852828 2 C dxy
# 101 -1.814920 4 O s 155 -1.778839 6 F s
#
# Vector 83 Occ=0.000000D+00 E= 1.128763D+00
# MO Center= 9.3D-01, 5.6D-01, -4.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.986558 3 C s 39 3.821218 2 C s
# 97 1.600379 4 O s 155 -1.321066 6 F s
# 72 1.312523 3 C s 99 -1.179506 4 O py
# 14 -1.125917 1 F s 74 -1.068290 3 C py
# 57 1.020934 2 C dyz 55 -1.003663 2 C dxz
#
# Vector 84 Occ=0.000000D+00 E= 1.143116D+00
# MO Center= 1.8D-01, 2.9D-02, 3.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.702291 2 C s 97 -6.067051 4 O s
# 70 3.682080 3 C py 69 3.607551 3 C px
# 41 3.266235 2 C py 42 -3.091412 2 C pz
# 126 2.495237 5 O s 53 -2.458125 2 C dxx
# 35 -2.290288 2 C s 101 -2.176876 4 O s
#
# Vector 85 Occ=0.000000D+00 E= 1.158703D+00
# MO Center= 5.2D-01, 3.3D-01, -3.4D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.899797 3 C s 71 -3.140744 3 C pz
# 126 -2.893145 5 O s 39 2.745214 2 C s
# 159 2.436307 6 F s 14 -2.151636 1 F s
# 97 -2.137533 4 O s 128 -2.087995 5 O py
# 40 2.056174 2 C px 10 1.965844 1 F s
#
# Vector 86 Occ=0.000000D+00 E= 1.201312D+00
# MO Center= 1.5D-01, -3.7D-01, 5.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 4.685631 2 C py 14 4.518324 1 F s
# 43 -3.264937 2 C s 42 3.197083 2 C pz
# 159 -3.189364 6 F s 72 2.957867 3 C s
# 126 -2.641157 5 O s 97 2.191329 4 O s
# 71 -1.747169 3 C pz 70 -1.652664 3 C py
#
# Vector 87 Occ=0.000000D+00 E= 1.225128D+00
# MO Center= -6.8D-03, -3.8D-01, 4.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.310579 3 C s 39 -4.901069 2 C s
# 40 -4.693390 2 C px 42 4.407132 2 C pz
# 43 3.302464 2 C s 97 -3.062881 4 O s
# 159 -2.904079 6 F s 155 -2.399721 6 F s
# 54 -2.293807 2 C dxy 72 -2.149081 3 C s
#
# Vector 88 Occ=0.000000D+00 E= 1.248297D+00
# MO Center= 1.7D-01, 5.9D-03, 2.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.116178 4 O s 68 -6.640848 3 C s
# 70 -3.609516 3 C py 39 3.462788 2 C s
# 126 -3.170966 5 O s 71 -2.345652 3 C pz
# 101 2.157041 4 O s 69 -2.047363 3 C px
# 99 -1.961118 4 O py 10 -1.684032 1 F s
#
# Vector 89 Occ=0.000000D+00 E= 1.308547D+00
# MO Center= -8.5D-01, -8.1D-01, 2.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.390156 3 C s 43 6.267253 2 C s
# 10 4.379958 1 F s 14 -4.286902 1 F s
# 155 -3.288668 6 F s 130 2.600066 5 O s
# 71 2.515603 3 C pz 126 2.319489 5 O s
# 46 -1.838507 2 C pz 40 -1.664750 2 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.323419D+00
# MO Center= -5.7D-01, -7.6D-01, 6.2D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.149902 2 C s 72 -4.695169 3 C s
# 68 -4.098492 3 C s 14 -2.900151 1 F s
# 97 2.606011 4 O s 155 2.443178 6 F s
# 159 -2.181181 6 F s 178 -2.009355 7 H s
# 12 -1.624719 1 F py 53 1.552745 2 C dxx
#
# Vector 91 Occ=0.000000D+00 E= 1.336962D+00
# MO Center= -4.8D-01, -2.7D-01, 3.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.144441 2 C s 72 -5.963926 3 C s
# 68 5.844545 3 C s 155 4.280723 6 F s
# 159 -3.571940 6 F s 126 3.146274 5 O s
# 64 -1.963266 3 C s 85 -1.835524 3 C dyy
# 71 1.823884 3 C pz 10 -1.777197 1 F s
#
# Vector 92 Occ=0.000000D+00 E= 1.342679D+00
# MO Center= -4.7D-02, -9.1D-02, 4.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.364052 3 C s 72 3.743158 3 C s
# 64 -3.172364 3 C s 41 2.878002 2 C py
# 43 -2.700554 2 C s 155 -2.703829 6 F s
# 87 -2.571754 3 C dzz 97 2.176848 4 O s
# 82 -2.124520 3 C dxx 71 -1.981070 3 C pz
#
# Vector 93 Occ=0.000000D+00 E= 1.376943D+00
# MO Center= -7.8D-01, -3.5D-01, 6.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.949835 2 C s 40 -2.529906 2 C px
# 72 -2.127677 3 C s 159 -1.908789 6 F s
# 10 -1.769465 1 F s 155 -1.764573 6 F s
# 35 -1.737521 2 C s 187 -1.707702 8 H s
# 43 1.587892 2 C s 56 -1.554091 2 C dyy
#
# Vector 94 Occ=0.000000D+00 E= 1.388958D+00
# MO Center= -3.0D-01, -6.9D-01, 8.7D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.995128 3 C s 72 3.625348 3 C s
# 130 -3.337546 5 O s 39 2.730211 2 C s
# 35 -2.642440 2 C s 64 -2.439889 3 C s
# 43 -2.375943 2 C s 85 -2.325270 3 C dyy
# 176 2.314774 7 H s 82 -2.181361 3 C dxx
#
# Vector 95 Occ=0.000000D+00 E= 1.393852D+00
# MO Center= -8.8D-01, -2.4D-01, 8.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.726990 2 C s 40 -2.842137 2 C px
# 10 -2.129917 1 F s 35 -1.989450 2 C s
# 176 1.938933 7 H s 178 -1.447757 7 H s
# 156 1.396709 6 F px 44 1.339214 2 C px
# 58 -1.306004 2 C dzz 126 1.278661 5 O s
#
# Vector 96 Occ=0.000000D+00 E= 1.420061D+00
# MO Center= -4.9D-01, -8.4D-02, 7.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.325850 2 C s 68 3.230761 3 C s
# 72 -3.209729 3 C s 97 2.114288 4 O s
# 35 1.843750 2 C s 41 -1.777124 2 C py
# 10 -1.727182 1 F s 64 -1.690541 3 C s
# 157 1.556157 6 F py 176 -1.536092 7 H s
#
# Vector 97 Occ=0.000000D+00 E= 1.439659D+00
# MO Center= 7.7D-02, -7.1D-01, 9.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.405865 2 C s 42 4.149793 2 C pz
# 177 -4.166621 7 H s 39 -3.742609 2 C s
# 68 3.539252 3 C s 10 3.473927 1 F s
# 72 -3.228434 3 C s 176 -3.234539 7 H s
# 155 2.497089 6 F s 41 -2.427460 2 C py
#
# Vector 98 Occ=0.000000D+00 E= 1.465530D+00
# MO Center= 6.4D-02, -3.4D-02, 3.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.765806 2 C s 68 7.224523 3 C s
# 35 -4.307432 2 C s 58 -3.666316 2 C dzz
# 87 -3.542354 3 C dzz 126 3.495589 5 O s
# 101 -3.388056 4 O s 159 -3.316848 6 F s
# 14 -3.060162 1 F s 56 -2.783814 2 C dyy
#
# Vector 99 Occ=0.000000D+00 E= 1.497413D+00
# MO Center= -7.2D-02, -5.7D-02, 7.2D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 14.236917 3 C s 39 -11.123101 2 C s
# 35 5.645811 2 C s 53 3.966948 2 C dxx
# 64 -3.937045 3 C s 14 3.655329 1 F s
# 58 3.670789 2 C dzz 176 -3.507232 7 H s
# 56 3.255230 2 C dyy 101 -3.255843 4 O s
#
# Vector 100 Occ=0.000000D+00 E= 1.533305D+00
# MO Center= 2.1D-01, -1.5D-02, -4.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.466671 2 C s 130 -3.526270 5 O s
# 126 -2.935539 5 O s 187 2.393988 8 H s
# 71 -2.380803 3 C pz 14 -2.298678 1 F s
# 56 -2.310026 2 C dyy 53 -2.278974 2 C dxx
# 35 -2.215983 2 C s 43 1.982592 2 C s
#
# Vector 101 Occ=0.000000D+00 E= 1.549368D+00
# MO Center= 2.7D-01, 3.0D-01, -1.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.436491 2 C s 68 -6.998886 3 C s
# 97 -4.636458 4 O s 43 4.491194 2 C s
# 70 4.405691 3 C py 69 3.801883 3 C px
# 14 -3.484747 1 F s 42 -3.252829 2 C pz
# 10 -2.794985 1 F s 72 -2.542485 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 1.584347D+00
# MO Center= 1.4D-01, 1.3D-01, -3.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 19.910331 2 C s 68 -9.373512 3 C s
# 35 -5.141580 2 C s 70 4.085181 3 C py
# 97 -3.982926 4 O s 14 -3.480080 1 F s
# 53 -3.450850 2 C dxx 58 -3.372559 2 C dzz
# 56 -3.188116 2 C dyy 69 3.160172 3 C px
#
# Vector 103 Occ=0.000000D+00 E= 1.644061D+00
# MO Center= 6.8D-02, 5.5D-02, -1.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.996105 2 C s 155 3.714672 6 F s
# 58 -3.256891 2 C dzz 68 -3.247111 3 C s
# 10 3.132060 1 F s 35 -3.054541 2 C s
# 126 -2.981991 5 O s 42 2.959379 2 C pz
# 70 -2.950065 3 C py 56 -2.666525 2 C dyy
#
# Vector 104 Occ=0.000000D+00 E= 1.732598D+00
# MO Center= 4.1D-01, 2.5D-01, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 0.911085 2 C s 143 0.699753 5 O dyy
# 140 -0.694377 5 O dxx 142 0.685037 5 O dxz
# 144 -0.574491 5 O dyz 192 -0.558005 8 H px
# 69 -0.550410 3 C px 127 0.527039 5 O px
# 55 -0.503224 2 C dxz 70 0.495089 3 C py
#
# Vector 105 Occ=0.000000D+00 E= 1.800833D+00
# MO Center= 6.7D-01, 6.5D-01, -1.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.029906 2 C s 68 -4.530392 3 C s
# 97 -3.561469 4 O s 35 -3.464013 2 C s
# 87 2.882484 3 C dzz 64 2.468033 3 C s
# 56 -2.356438 2 C dyy 58 -2.230977 2 C dzz
# 53 -2.055254 2 C dxx 85 1.901597 3 C dyy
#
# Vector 106 Occ=0.000000D+00 E= 1.917956D+00
# MO Center= 5.0D-02, -1.2D-01, -2.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.300905 2 C s 10 -1.558293 1 F s
# 72 1.518582 3 C s 43 -1.380704 2 C s
# 68 -1.179274 3 C s 144 1.121623 5 O dyz
# 70 1.113251 3 C py 176 -1.116232 7 H s
# 87 -0.936197 3 C dzz 69 0.866896 3 C px
#
# Vector 107 Occ=0.000000D+00 E= 1.933274D+00
# MO Center= -1.6D-01, -4.0D-02, 1.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 1.042239 6 F s 71 0.978238 3 C pz
# 142 0.972142 5 O dxz 10 -0.917161 1 F s
# 130 0.864894 5 O s 113 -0.836865 4 O dxz
# 84 0.800206 3 C dxz 86 -0.756913 3 C dyz
# 70 0.751162 3 C py 40 -0.717501 2 C px
#
# Vector 108 Occ=0.000000D+00 E= 2.015062D+00
# MO Center= -6.4D-01, -6.5D-01, 4.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.171597 3 C s 39 1.093697 2 C s
# 71 -1.096296 3 C pz 130 -0.946604 5 O s
# 28 -0.850397 1 F dyz 26 0.789639 1 F dxz
# 97 0.534262 4 O s 43 -0.517339 2 C s
# 170 0.497634 6 F dxy 41 0.462245 2 C py
#
# Vector 109 Occ=0.000000D+00 E= 2.034719D+00
# MO Center= -1.4D-01, 1.1D-01, 1.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.595643 2 C s 186 2.507643 8 H s
# 126 -2.041656 5 O s 68 -1.626811 3 C s
# 128 1.332767 5 O py 187 -1.249311 8 H s
# 130 0.877275 5 O s 83 -0.832275 3 C dxy
# 127 0.816519 5 O px 192 0.819766 8 H px
#
# Vector 110 Occ=0.000000D+00 E= 2.080749D+00
# MO Center= -1.8D-01, -1.1D-01, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.479985 5 O s 186 -2.257842 8 H s
# 39 1.964066 2 C s 127 -1.408433 5 O px
# 84 -1.245128 3 C dxz 42 -1.046353 2 C pz
# 14 -1.035787 1 F s 97 -0.940521 4 O s
# 128 -0.915287 5 O py 40 -0.864044 2 C px
#
# Vector 111 Occ=0.000000D+00 E= 2.126319D+00
# MO Center= -1.5D-01, -2.4D-01, -2.2D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.887863 8 H s 39 -3.035862 2 C s
# 126 -2.560862 5 O s 128 2.095087 5 O py
# 130 2.102608 5 O s 187 -1.656375 8 H s
# 71 1.539278 3 C pz 72 -1.545357 3 C s
# 127 1.333170 5 O px 193 1.299505 8 H py
#
# Vector 112 Occ=0.000000D+00 E= 2.196949D+00
# MO Center= -3.0D-01, 1.3D-01, 5.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.156596 5 O s 68 -2.053945 3 C s
# 186 -2.018710 8 H s 39 1.303426 2 C s
# 72 1.262304 3 C s 57 1.145122 2 C dyz
# 42 -1.101562 2 C pz 82 1.010455 3 C dxx
# 87 -1.006735 3 C dzz 43 -0.987871 2 C s
#
# Vector 113 Occ=0.000000D+00 E= 2.201587D+00
# MO Center= -2.1D-01, -7.2D-02, 3.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 1.941019 8 H s 130 1.379215 5 O s
# 54 -1.304103 2 C dxy 43 1.153122 2 C s
# 187 -1.074050 8 H s 41 -1.063030 2 C py
# 127 0.951224 5 O px 68 -0.925031 3 C s
# 70 0.864211 3 C py 71 0.843593 3 C pz
#
# Vector 114 Occ=0.000000D+00 E= 2.279086D+00
# MO Center= 2.5D-01, 4.1D-02, -1.0D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.535339 5 O s 129 4.108487 5 O pz
# 72 3.741476 3 C s 71 3.636698 3 C pz
# 43 -3.285735 2 C s 39 -2.881665 2 C s
# 64 -2.682492 3 C s 87 -2.533526 3 C dzz
# 101 -1.945316 4 O s 86 -1.835503 3 C dyz
#
# Vector 115 Occ=0.000000D+00 E= 2.363691D+00
# MO Center= -7.8D-03, -2.9D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.790477 5 O s 186 -5.366398 8 H s
# 72 3.423285 3 C s 128 -3.255853 5 O py
# 43 -3.178367 2 C s 127 -2.524019 5 O px
# 141 1.788371 5 O dxy 85 -1.654557 3 C dyy
# 70 1.632812 3 C py 101 -1.608947 4 O s
#
# Vector 116 Occ=0.000000D+00 E= 2.446090D+00
# MO Center= -6.8D-02, 9.1D-02, 3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.640032 4 O s 55 2.308927 2 C dxz
# 70 -2.236845 3 C py 99 -2.153779 4 O py
# 41 -1.958974 2 C py 176 -1.729042 7 H s
# 39 -1.699697 2 C s 101 1.680845 4 O s
# 68 -1.606218 3 C s 83 -1.536331 3 C dxy
#
# Vector 117 Occ=0.000000D+00 E= 2.494954D+00
# MO Center= -4.0D-01, -3.6D-01, 6.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.652582 2 C dxy 68 -2.146186 3 C s
# 97 1.803590 4 O s 10 -1.723469 1 F s
# 155 1.548267 6 F s 41 -1.444918 2 C py
# 72 -1.402516 3 C s 42 -1.365610 2 C pz
# 14 -1.323940 1 F s 101 1.290016 4 O s
#
# Vector 118 Occ=0.000000D+00 E= 2.544196D+00
# MO Center= 4.2D-01, 2.8D-01, -7.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.947425 3 C dyz 84 2.592890 3 C dxz
# 68 -2.434277 3 C s 186 -2.168000 8 H s
# 72 -1.647935 3 C s 100 -1.608617 4 O pz
# 115 1.510064 4 O dyz 187 1.212348 8 H s
# 126 1.198064 5 O s 42 -1.136387 2 C pz
#
# Vector 119 Occ=0.000000D+00 E= 2.558948D+00
# MO Center= 5.4D-01, 5.7D-01, -1.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 9.145007 4 O s 70 -3.913719 3 C py
# 39 -3.844682 2 C s 43 -3.564816 2 C s
# 72 3.419945 3 C s 99 -3.313825 4 O py
# 64 -3.086437 3 C s 69 -2.974602 3 C px
# 130 -2.816455 5 O s 98 -2.794433 4 O px
#
# Vector 120 Occ=0.000000D+00 E= 2.615911D+00
# MO Center= -7.2D-02, -1.2D-01, 1.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.406597 4 O s 176 -1.597507 7 H s
# 64 -1.589541 3 C s 83 -1.541098 3 C dxy
# 99 -1.498919 4 O py 68 -1.400478 3 C s
# 155 -1.286663 6 F s 54 -1.174905 2 C dxy
# 85 -1.112005 3 C dyy 58 1.088250 2 C dzz
#
# Vector 121 Occ=0.000000D+00 E= 2.647198D+00
# MO Center= -3.1D-01, -3.5D-01, 3.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.923889 5 O s 40 -2.543452 2 C px
# 43 2.487899 2 C s 155 -2.269077 6 F s
# 57 2.129844 2 C dyz 10 -2.066539 1 F s
# 71 1.862419 3 C pz 129 1.828479 5 O pz
# 14 -1.471161 1 F s 72 -1.430525 3 C s
#
# Vector 122 Occ=0.000000D+00 E= 2.721994D+00
# MO Center= -2.3D-01, -3.3D-01, 5.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.898085 2 C s 126 4.881090 5 O s
# 70 2.694050 3 C py 176 -2.481254 7 H s
# 101 -2.121273 4 O s 87 -2.043908 3 C dzz
# 10 -1.939551 1 F s 72 1.790551 3 C s
# 42 -1.541848 2 C pz 57 -1.506600 2 C dyz
#
# Vector 123 Occ=0.000000D+00 E= 2.790233D+00
# MO Center= 2.3D-01, -1.9D-01, -3.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.496553 2 C s 39 -2.765671 2 C s
# 86 2.758789 3 C dyz 68 2.152238 3 C s
# 72 -2.141781 3 C s 84 2.035909 3 C dxz
# 176 1.746191 7 H s 35 1.645361 2 C s
# 40 -1.366160 2 C px 145 -1.355570 5 O dzz
#
# Vector 124 Occ=0.000000D+00 E= 2.826788D+00
# MO Center= 3.4D-01, -4.0D-01, 5.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 4.495273 7 H s 39 -3.951798 2 C s
# 126 -2.366841 5 O s 155 2.358406 6 F s
# 58 -1.801197 2 C dzz 35 -1.691703 2 C s
# 70 -1.624429 3 C py 101 1.556059 4 O s
# 85 1.340433 3 C dyy 182 -1.301193 7 H px
#
# Vector 125 Occ=0.000000D+00 E= 2.887454D+00
# MO Center= 3.1D-01, 1.4D-01, -5.4D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.392666 3 C px 71 1.025726 3 C pz
# 68 1.002190 3 C s 41 -0.968584 2 C py
# 66 -0.946062 3 C py 97 -0.945292 4 O s
# 61 -0.895159 3 C px 72 -0.858120 3 C s
# 42 0.796607 2 C pz 39 -0.788115 2 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.003425D+00
# MO Center= 2.4D-01, -3.9D-02, 8.3D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.380285 5 O s 97 3.116921 4 O s
# 68 -2.342387 3 C s 72 1.946103 3 C s
# 83 -1.821920 3 C dxy 130 -1.785568 5 O s
# 99 -1.376961 4 O py 43 -1.256337 2 C s
# 10 1.234248 1 F s 155 1.228223 6 F s
#
# Vector 127 Occ=0.000000D+00 E= 3.115854D+00
# MO Center= 5.7D-01, 4.3D-01, -1.0D+00, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -6.828944 5 O s 97 6.718474 4 O s
# 130 3.439662 5 O s 143 2.198002 5 O dyy
# 140 2.139762 5 O dxx 111 -1.802553 4 O dxx
# 145 1.762020 5 O dzz 114 -1.742372 4 O dyy
# 68 -1.658016 3 C s 116 -1.556329 4 O dzz
#
# Vector 128 Occ=0.000000D+00 E= 3.176269D+00
# MO Center= 9.0D-01, 8.7D-01, -4.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.326909 4 O s 72 4.137995 3 C s
# 39 -3.062763 2 C s 43 -3.001300 2 C s
# 101 -2.364594 4 O s 116 -2.321959 4 O dzz
# 111 -2.239223 4 O dxx 114 -2.244213 4 O dyy
# 130 -1.846641 5 O s 126 1.767955 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.263782D+00
# MO Center= 3.3D-01, 5.3D-02, 5.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.129825 3 C s 155 -1.455248 6 F s
# 43 -1.414049 2 C s 86 -1.281646 3 C dyz
# 72 1.257543 3 C s 80 1.190976 3 C dyz
# 39 -1.080194 2 C s 54 -1.075051 2 C dxy
# 38 0.986194 2 C pz 126 0.864491 5 O s
#
# Vector 130 Occ=0.000000D+00 E= 3.297944D+00
# MO Center= 2.6D-01, 7.8D-02, 6.6D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.974712 2 C s 35 -1.776296 2 C s
# 176 1.645095 7 H s 159 -1.448808 6 F s
# 10 1.426079 1 F s 41 1.372193 2 C py
# 55 -1.323026 2 C dxz 72 1.328474 3 C s
# 54 -1.149009 2 C dxy 56 -1.047287 2 C dyy
#
# Vector 131 Occ=0.000000D+00 E= 3.341898D+00
# MO Center= 4.8D-01, 3.4D-01, -2.9D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 79 0.944848 3 C dyy 76 -0.857867 3 C dxx
# 55 -0.809556 2 C dxz 82 0.810804 3 C dxx
# 39 -0.778037 2 C s 83 0.679525 3 C dxy
# 10 0.549263 1 F s 40 0.543268 2 C px
# 54 -0.541375 2 C dxy 177 -0.495067 7 H s
#
# Vector 132 Occ=0.000000D+00 E= 3.367457D+00
# MO Center= 9.4D-02, -2.0D-01, 3.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.261921 2 C s 68 -2.895118 3 C s
# 176 2.221638 7 H s 42 -2.086690 2 C pz
# 55 -1.965931 2 C dxz 35 -1.492580 2 C s
# 71 -1.455140 3 C pz 54 1.417071 2 C dxy
# 41 1.380890 2 C py 37 1.137242 2 C py
#
# Vector 133 Occ=0.000000D+00 E= 3.415165D+00
# MO Center= 1.4D-01, -1.4D-01, 2.9D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.414870 5 O s 72 2.180095 3 C s
# 64 -1.577795 3 C s 130 -1.574335 5 O s
# 87 -1.523188 3 C dzz 43 -1.489398 2 C s
# 155 1.480068 6 F s 35 -1.400395 2 C s
# 58 -1.400261 2 C dzz 84 -1.372965 3 C dxz
#
# Vector 134 Occ=0.000000D+00 E= 3.458394D+00
# MO Center= 9.6D-02, -2.2D-01, 3.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 -1.799225 7 H s 40 1.660280 2 C px
# 53 1.531920 2 C dxx 41 -1.441776 2 C py
# 86 1.341553 3 C dyz 126 -1.217717 5 O s
# 84 -1.160915 3 C dxz 58 1.035649 2 C dzz
# 155 1.018319 6 F s 56 -1.012003 2 C dyy
#
# Vector 135 Occ=0.000000D+00 E= 3.488753D+00
# MO Center= 1.1D-01, -9.3D-02, 2.9D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.831788 5 O s 57 2.119453 2 C dyz
# 43 1.937433 2 C s 39 1.861710 2 C s
# 85 1.683829 3 C dyy 64 1.669220 3 C s
# 71 1.669267 3 C pz 58 -1.655362 2 C dzz
# 97 -1.612497 4 O s 67 1.602332 3 C pz
#
# Vector 136 Occ=0.000000D+00 E= 3.536751D+00
# MO Center= 2.4D-01, 1.4D-02, -4.6D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.836050 3 C s 71 2.123885 3 C pz
# 35 -1.968861 2 C s 86 -1.867177 3 C dyz
# 53 -1.807356 2 C dxx 43 1.779147 2 C s
# 72 -1.779614 3 C s 41 -1.688300 2 C py
# 40 -1.620484 2 C px 155 1.606869 6 F s
#
# Vector 137 Occ=0.000000D+00 E= 3.549155D+00
# MO Center= 1.8D-01, -8.2D-03, 8.3D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.847396 5 O s 97 -3.641256 4 O s
# 70 2.662187 3 C py 176 -2.028875 7 H s
# 72 1.940299 3 C s 69 1.897767 3 C px
# 43 -1.714102 2 C s 66 1.603842 3 C py
# 87 -1.572655 3 C dzz 129 1.531627 5 O pz
#
# Vector 138 Occ=0.000000D+00 E= 3.624028D+00
# MO Center= 1.7D-01, -1.3D-01, 2.3D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.528585 4 O s 176 -3.213919 7 H s
# 39 -2.928754 2 C s 155 2.530544 6 F s
# 55 2.438865 2 C dxz 126 -2.398440 5 O s
# 70 -2.003366 3 C py 41 -1.792227 2 C py
# 36 1.781751 2 C px 42 1.683702 2 C pz
#
# Vector 139 Occ=0.000000D+00 E= 3.692659D+00
# MO Center= 2.3D-01, 7.7D-04, -2.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.160610 2 C s 68 -3.057541 3 C s
# 176 2.819636 7 H s 43 -2.657732 2 C s
# 72 2.314239 3 C s 54 2.229041 2 C dxy
# 97 2.177697 4 O s 10 -2.087148 1 F s
# 42 -2.005670 2 C pz 35 -1.716907 2 C s
#
# Vector 140 Occ=0.000000D+00 E= 3.751242D+00
# MO Center= -2.4D-01, -6.3D-01, -1.6D+00, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 189 0.951805 8 H px 190 -0.761457 8 H py
# 192 -0.575409 8 H px 86 -0.444372 3 C dyz
# 193 0.430153 8 H py 41 0.406183 2 C py
# 53 -0.403987 2 C dxx 85 0.383823 3 C dyy
# 155 -0.382574 6 F s 40 -0.357057 2 C px
#
# Vector 141 Occ=0.000000D+00 E= 3.844680D+00
# MO Center= 3.2D-01, 7.8D-02, 3.6D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.646267 1 F s 68 2.865375 3 C s
# 155 -1.843087 6 F s 39 -1.749766 2 C s
# 97 1.641227 4 O s 83 1.489431 3 C dxy
# 42 1.257629 2 C pz 126 -1.256873 5 O s
# 77 -1.173605 3 C dxy 38 1.103432 2 C pz
#
# Vector 142 Occ=0.000000D+00 E= 3.963507D+00
# MO Center= -3.0D-01, -4.4D-01, 7.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.223084 6 F s 10 -4.369971 1 F s
# 14 1.684507 1 F s 37 -1.291214 2 C py
# 174 -1.214023 6 F dzz 172 -1.205647 6 F dyy
# 29 1.193448 1 F dzz 159 -1.194689 6 F s
# 169 -1.114455 6 F dxx 83 1.059313 3 C dxy
#
# Vector 143 Occ=0.000000D+00 E= 3.978933D+00
# MO Center= 5.0D-01, -7.9D-01, 1.1D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 1.761003 2 C py 14 1.645667 1 F s
# 42 1.501375 2 C pz 155 -1.475012 6 F s
# 43 -1.252328 2 C s 72 1.188390 3 C s
# 126 -1.051512 5 O s 180 1.047198 7 H py
# 183 -1.010118 7 H py 159 -0.790531 6 F s
#
# Vector 144 Occ=0.000000D+00 E= 4.032289D+00
# MO Center= 3.1D-01, -5.5D-01, 4.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.560304 1 F s 126 1.117994 5 O s
# 72 1.011444 3 C s 40 0.955848 2 C px
# 42 -0.929262 2 C pz 24 -0.906506 1 F dxx
# 71 0.874724 3 C pz 29 -0.850062 1 F dzz
# 97 -0.793302 4 O s 129 0.768926 5 O pz
#
# Vector 145 Occ=0.000000D+00 E= 4.075311D+00
# MO Center= -4.3D-01, -4.3D-01, 4.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.304286 1 F s 155 5.260097 6 F s
# 43 3.536305 2 C s 39 -3.372219 2 C s
# 68 2.633640 3 C s 126 -2.175480 5 O s
# 72 -2.145122 3 C s 97 1.901130 4 O s
# 70 -1.712291 3 C py 159 -1.559956 6 F s
#
# Vector 146 Occ=0.000000D+00 E= 4.149732D+00
# MO Center= -1.8D-01, -4.9D-01, -1.2D+00, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.374954 2 C s 97 -2.292474 4 O s
# 187 2.302997 8 H s 70 1.874331 3 C py
# 130 -1.805044 5 O s 69 1.317161 3 C px
# 42 -1.267891 2 C pz 14 -1.084441 1 F s
# 128 -1.071468 5 O py 186 -1.058234 8 H s
#
# Vector 147 Occ=0.000000D+00 E= 4.201312D+00
# MO Center= -7.2D-02, -5.5D-01, -8.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.909789 2 C s 68 -3.005675 3 C s
# 10 -2.795745 1 F s 97 -2.649873 4 O s
# 42 -2.534749 2 C pz 70 2.185398 3 C py
# 126 2.055634 5 O s 155 -1.676972 6 F s
# 69 1.599044 3 C px 14 -1.534596 1 F s
#
# Vector 148 Occ=0.000000D+00 E= 4.296246D+00
# MO Center= -6.0D-01, -6.1D-01, 5.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.712438 2 C s 68 -2.490692 3 C s
# 155 -2.238803 6 F s 14 -2.051802 1 F s
# 37 -1.522984 2 C py 10 1.489508 1 F s
# 72 -1.276780 3 C s 43 1.165134 2 C s
# 159 1.115182 6 F s 27 -1.071730 1 F dyy
#
# Vector 149 Occ=0.000000D+00 E= 4.325310D+00
# MO Center= -1.5D-01, -1.2D-01, 2.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.401461 2 C s 72 -2.355646 3 C s
# 68 -2.085400 3 C s 97 1.892740 4 O s
# 155 1.831239 6 F s 10 1.599337 1 F s
# 14 -1.473980 1 F s 159 -1.465879 6 F s
# 36 -1.299637 2 C px 38 1.289147 2 C pz
#
# Vector 150 Occ=0.000000D+00 E= 4.848005D+00
# MO Center= 3.3D-01, -6.5D-01, 1.0D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.238855 2 C s 72 -1.896063 3 C s
# 177 -1.274464 7 H s 36 -1.003374 2 C px
# 49 -1.000114 2 C dxz 58 0.866267 2 C dzz
# 179 -0.855356 7 H px 38 -0.789677 2 C pz
# 35 0.768194 2 C s 181 -0.743410 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 4.956386D+00
# MO Center= 3.8D-01, 1.5D-01, -1.5D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.154828 5 O px 119 -0.938341 5 O px
# 124 -0.918211 5 O py 127 -0.771498 5 O px
# 120 0.745208 5 O py 128 0.628923 5 O py
# 94 -0.377559 4 O px 43 -0.366134 2 C s
# 176 0.365552 7 H s 131 0.348521 5 O px
#
# Vector 152 Occ=0.000000D+00 E= 5.021873D+00
# MO Center= 1.1D+00, 1.2D+00, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.203114 4 O px 90 -0.970146 4 O px
# 95 -0.896693 4 O py 98 -0.825412 4 O px
# 91 0.719567 4 O py 99 0.584342 4 O py
# 102 0.439520 4 O px 73 -0.437096 3 C px
# 123 0.407284 5 O px 127 -0.354873 5 O px
#
# Vector 153 Occ=0.000000D+00 E= 5.176348D+00
# MO Center= 1.2D+00, 1.3D+00, -2.5D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.961502 3 C pz 126 1.677552 5 O s
# 96 1.629982 4 O pz 92 -1.234149 4 O pz
# 39 -1.048915 2 C s 130 0.979423 5 O s
# 72 -0.966995 3 C s 100 -0.950454 4 O pz
# 86 -0.937482 3 C dyz 84 -0.688931 3 C dxz
#
# Vector 154 Occ=0.000000D+00 E= 5.548941D+00
# MO Center= 2.7D-01, 1.7D-02, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.595862 5 O pz 72 -1.392516 3 C s
# 68 1.352550 3 C s 64 -1.152840 3 C s
# 43 1.078189 2 C s 121 -1.074577 5 O pz
# 186 -1.073153 8 H s 86 -1.012466 3 C dyz
# 87 -0.869550 3 C dzz 67 0.856722 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.952359D+00
# MO Center= 4.2D-01, 2.2D-01, -1.2D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.722995 3 C s 64 -1.403967 3 C s
# 124 1.263081 5 O py 186 1.122318 8 H s
# 141 -0.992832 5 O dxy 123 0.986549 5 O px
# 39 0.974358 2 C s 86 -0.934939 3 C dyz
# 95 -0.885856 4 O py 97 -0.795290 4 O s
#
# Vector 156 Occ=0.000000D+00 E= 6.287624D+00
# MO Center= -8.1D-01, -8.9D-01, 5.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.042729 2 C s 43 1.518121 2 C s
# 7 -1.091172 1 F px 3 0.886265 1 F px
# 159 -0.795288 6 F s 11 0.733531 1 F px
# 8 0.708420 1 F py 153 -0.701403 6 F py
# 44 0.629265 2 C px 40 -0.595732 2 C px
#
# Vector 157 Occ=0.000000D+00 E= 6.303879D+00
# MO Center= 1.0D-01, 1.9D-01, 5.4D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.572517 3 C py 95 1.272755 4 O py
# 83 1.186069 3 C dxy 65 1.142336 3 C px
# 64 1.135055 3 C s 85 1.040697 3 C dyy
# 112 -1.024401 4 O dxy 67 0.980302 3 C pz
# 97 -0.978377 4 O s 68 -0.942758 3 C s
#
# Vector 158 Occ=0.000000D+00 E= 6.337218D+00
# MO Center= -5.7D-01, 2.5D-01, 9.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.716344 2 C s 43 1.524085 2 C s
# 72 -1.230449 3 C s 14 -1.193934 1 F s
# 152 -1.076414 6 F px 68 -1.031268 3 C s
# 66 -0.962448 3 C py 148 0.869381 6 F px
# 42 -0.844449 2 C pz 83 -0.740344 3 C dxy
#
# Vector 159 Occ=0.000000D+00 E= 6.341097D+00
# MO Center= -8.1D-01, 4.2D-02, 1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.108915 2 C s 153 0.980038 6 F py
# 154 -0.973599 6 F pz 149 -0.786692 6 F py
# 150 0.774287 6 F pz 158 0.745455 6 F pz
# 178 -0.717628 7 H s 126 0.640015 5 O s
# 70 0.633549 3 C py 157 -0.626633 6 F py
#
# Vector 160 Occ=0.000000D+00 E= 6.398243D+00
# MO Center= -5.8D-01, -1.0D+00, 2.7D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.599133 3 C s 9 -1.403483 1 F pz
# 43 -1.184986 2 C s 5 1.105484 1 F pz
# 97 -1.015343 4 O s 13 0.953096 1 F pz
# 83 0.794027 3 C dxy 66 0.762834 3 C py
# 64 0.733359 3 C s 187 -0.701837 8 H s
#
# Vector 161 Occ=0.000000D+00 E= 6.543730D+00
# MO Center= -7.2D-01, -3.6D-01, 7.9D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.349771 2 C s 43 1.920043 2 C s
# 97 -1.645400 4 O s 68 -1.422592 3 C s
# 70 1.420074 3 C py 69 1.145918 3 C px
# 14 -1.079210 1 F s 72 -0.958247 3 C s
# 35 -0.917069 2 C s 10 -0.851312 1 F s
#
# Vector 162 Occ=0.000000D+00 E= 6.704782D+00
# MO Center= -5.3D-01, -4.3D-01, 4.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.949655 1 F py 83 0.907722 3 C dxy
# 97 -0.869733 4 O s 39 0.783131 2 C s
# 4 -0.710121 1 F py 72 -0.673837 3 C s
# 43 0.659654 2 C s 64 0.621081 3 C s
# 70 0.610465 3 C py 154 0.610429 6 F pz
#
# Vector 163 Occ=0.000000D+00 E= 6.745789D+00
# MO Center= 9.7D-01, 1.0D+00, -5.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 107 1.278262 4 O dxz 109 -1.019781 4 O dyz
# 136 0.671493 5 O dxz 113 -0.637927 4 O dxz
# 115 0.514554 4 O dyz 138 -0.446990 5 O dyz
# 142 -0.349243 5 O dxz 155 0.291187 6 F s
# 137 -0.281339 5 O dyy 134 0.278597 5 O dxx
#
# Vector 164 Occ=0.000000D+00 E= 6.816411D+00
# MO Center= 4.4D-01, 2.5D-01, -1.4D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.809047 5 O dxz 134 -0.728000 5 O dxx
# 137 0.708968 5 O dyy 138 -0.685164 5 O dyz
# 142 -0.465996 5 O dxz 143 -0.430107 5 O dyy
# 140 0.423450 5 O dxx 144 0.404225 5 O dyz
# 105 -0.397600 4 O dxx 108 0.360345 4 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.843581D+00
# MO Center= 1.2D+00, 1.3D+00, -2.4D-01, r^2= 7.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.058232 2 C s 110 1.001658 4 O dzz
# 130 -0.692764 5 O s 106 0.659699 4 O dxy
# 97 0.630886 4 O s 105 -0.602212 4 O dxx
# 126 -0.601517 5 O s 70 -0.581208 3 C py
# 116 -0.519393 4 O dzz 66 -0.485306 3 C py
#
# Vector 166 Occ=0.000000D+00 E= 6.953141D+00
# MO Center= 5.2D-01, 3.7D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.987550 5 O dxz 138 -0.833881 5 O dyz
# 107 -0.748268 4 O dxz 142 -0.704500 5 O dxz
# 109 0.664803 4 O dyz 84 -0.640244 3 C dxz
# 137 -0.584504 5 O dyy 144 0.581428 5 O dyz
# 134 0.494961 5 O dxx 113 0.488490 4 O dxz
#
# Vector 167 Occ=0.000000D+00 E= 7.060657D+00
# MO Center= 1.0D+00, 1.1D+00, -4.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.880115 4 O dyy 105 0.850963 4 O dxx
# 111 -0.667124 4 O dxx 114 0.665479 4 O dyy
# 85 0.577397 3 C dyy 138 -0.538328 5 O dyz
# 106 0.512085 4 O dxy 55 0.485901 2 C dxz
# 136 0.480611 5 O dxz 98 0.459098 4 O px
#
# Vector 168 Occ=0.000000D+00 E= 7.143040D+00
# MO Center= 7.3D-01, 7.0D-01, -7.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.364778 3 C dxy 85 1.168366 3 C dyy
# 109 1.142109 4 O dyz 97 -1.002919 4 O s
# 115 -0.957675 4 O dyz 107 0.909246 4 O dxz
# 82 0.869116 3 C dxx 138 -0.826692 5 O dyz
# 136 -0.811831 5 O dxz 126 -0.766951 5 O s
#
# Vector 169 Occ=0.000000D+00 E= 7.193417D+00
# MO Center= 6.4D-01, 5.3D-01, -1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.078854 5 O s 97 -3.004486 4 O s
# 70 1.950300 3 C py 39 1.486447 2 C s
# 69 1.439546 3 C px 129 1.437935 5 O pz
# 71 1.226180 3 C pz 101 -1.231625 4 O s
# 186 -1.076974 8 H s 106 1.055049 4 O dxy
#
# Vector 170 Occ=0.000000D+00 E= 7.256515D+00
# MO Center= 8.7D-01, 8.5D-01, -7.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.792874 5 O s 97 3.644354 4 O s
# 72 2.450560 3 C s 43 -2.226344 2 C s
# 87 -1.838236 3 C dzz 85 -1.723835 3 C dyy
# 68 1.600610 3 C s 186 -1.565452 8 H s
# 99 -1.501602 4 O py 64 -1.493407 3 C s
#
# Vector 171 Occ=0.000000D+00 E= 7.336409D+00
# MO Center= 5.1D-01, 3.4D-01, -1.3D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.183999 2 C s 97 -1.915240 4 O s
# 87 1.632458 3 C dzz 128 -1.409398 5 O py
# 144 -1.342236 5 O dyz 126 -1.221038 5 O s
# 138 1.226627 5 O dyz 35 -1.205682 2 C s
# 186 -1.184891 8 H s 68 -1.088934 3 C s
#
# Vector 172 Occ=0.000000D+00 E= 7.453685D+00
# MO Center= 4.8D-01, 2.9D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.803773 3 C dyz 186 -1.535165 8 H s
# 84 1.360825 3 C dxz 126 1.341319 5 O s
# 135 -1.317183 5 O dxy 141 1.294724 5 O dxy
# 145 -0.900013 5 O dzz 115 0.846230 4 O dyz
# 128 -0.749535 5 O py 109 -0.704266 4 O dyz
#
# Vector 173 Occ=0.000000D+00 E= 8.678553D+00
# MO Center= -9.8D-02, -4.2D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.957428 2 C s 35 5.460370 2 C s
# 47 -3.151019 2 C dxx 50 -3.138801 2 C dyy
# 52 -3.151609 2 C dzz 53 -3.098227 2 C dxx
# 58 -3.077690 2 C dzz 56 -3.051955 2 C dyy
# 31 -1.784148 2 C s 14 -1.449014 1 F s
#
# Vector 174 Occ=0.000000D+00 E= 8.794777D+00
# MO Center= 5.4D-01, 4.4D-01, -3.8D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.780563 3 C s 64 5.730842 3 C s
# 79 -3.093988 3 C dyy 76 -3.070101 3 C dxx
# 81 -3.046748 3 C dzz 82 -2.840928 3 C dxx
# 85 -2.848043 3 C dyy 87 -2.759674 3 C dzz
# 60 -1.734062 3 C s 101 -1.475557 4 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.013356D+00
# MO Center= -8.6D-01, -6.4D-01, 7.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.836278 1 F dxz 165 -0.628760 6 F dxz
# 22 -0.615449 1 F dyz 168 -0.528448 6 F dzz
# 21 0.506968 1 F dyy 166 0.508133 6 F dyy
# 19 -0.458739 1 F dxy 97 -0.423598 4 O s
# 164 0.422620 6 F dxy 26 -0.401848 1 F dxz
#
# Vector 176 Occ=0.000000D+00 E= 9.056023D+00
# MO Center= -8.7D-01, -4.0D-01, 8.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.906391 6 F dyz 20 0.600186 1 F dxz
# 22 -0.554932 1 F dyz 163 0.553007 6 F dxx
# 18 -0.477200 1 F dxx 165 0.476141 6 F dxz
# 23 0.460787 1 F dzz 164 0.435353 6 F dxy
# 173 -0.432589 6 F dyz 166 -0.400144 6 F dyy
#
# Vector 177 Occ=0.000000D+00 E= 9.105710D+00
# MO Center= -8.7D-01, -3.5D-01, 9.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 0.963632 6 F dxy 20 -0.864975 1 F dxz
# 167 0.674630 6 F dyz 68 -0.666672 3 C s
# 176 0.604031 7 H s 57 0.577113 2 C dyz
# 39 0.573089 2 C s 168 -0.512477 6 F dzz
# 126 0.489737 5 O s 170 -0.480892 6 F dxy
#
# Vector 178 Occ=0.000000D+00 E= 9.133358D+00
# MO Center= -8.2D-01, -8.1D-01, 5.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.017156 3 C s 165 0.855669 6 F dxz
# 20 0.696329 1 F dxz 19 -0.663530 1 F dxy
# 23 -0.644650 1 F dzz 18 0.607523 1 F dxx
# 167 0.536105 6 F dyz 176 -0.511368 7 H s
# 171 -0.453765 6 F dxz 76 -0.427235 3 C dxx
#
# Vector 179 Occ=0.000000D+00 E= 9.153345D+00
# MO Center= -8.6D-01, -5.7D-01, 7.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 0.882483 1 F dyz 19 -0.716437 1 F dxy
# 167 -0.659356 6 F dyz 163 0.643314 6 F dxx
# 68 0.523819 3 C s 166 -0.511185 6 F dyy
# 72 0.493770 3 C s 43 -0.486614 2 C s
# 39 -0.482323 2 C s 28 -0.452723 1 F dyz
#
# Vector 180 Occ=0.000000D+00 E= 9.308221D+00
# MO Center= -8.5D-01, -4.6D-01, 8.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.036590 2 C s 68 -0.870458 3 C s
# 97 -0.719416 4 O s 168 0.708415 6 F dzz
# 22 -0.616592 1 F dyz 21 0.581568 1 F dyy
# 42 -0.560333 2 C pz 164 0.543885 6 F dxy
# 166 -0.545443 6 F dyy 64 -0.507184 3 C s
#
# Vector 181 Occ=0.000000D+00 E= 9.383269D+00
# MO Center= -8.5D-01, -5.7D-01, 7.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 -0.931584 6 F dxz 20 0.919295 1 F dxz
# 164 0.726140 6 F dxy 56 0.640563 2 C dyy
# 97 -0.625208 4 O s 171 0.612618 6 F dxz
# 26 -0.600348 1 F dxz 58 -0.583283 2 C dzz
# 126 0.545962 5 O s 21 -0.540184 1 F dyy
#
# Vector 182 Occ=0.000000D+00 E= 9.509952D+00
# MO Center= -8.4D-01, -5.3D-01, 7.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.910786 2 C s 58 -0.898422 2 C dzz
# 19 -0.845344 1 F dxy 167 0.764161 6 F dyz
# 22 0.745106 1 F dyz 64 0.674043 3 C s
# 56 -0.595950 2 C dyy 163 -0.594103 6 F dxx
# 25 0.591062 1 F dxy 173 -0.570014 6 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.742104D+00
# MO Center= -8.8D-01, -4.2D-01, 8.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 1.766028 6 F s 10 -1.542443 1 F s
# 68 -1.040845 3 C s 164 0.983042 6 F dxy
# 19 0.958114 1 F dxy 41 -0.941014 2 C py
# 165 0.922943 6 F dxz 37 -0.893260 2 C py
# 170 -0.864073 6 F dxy 25 -0.842080 1 F dxy
#
# Vector 184 Occ=0.000000D+00 E= 9.746974D+00
# MO Center= -8.3D-01, -6.5D-01, 7.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.098292 2 C s 10 1.957500 1 F s
# 155 1.686935 6 F s 53 -1.394477 2 C dxx
# 56 -1.375390 2 C dyy 43 -1.220389 2 C s
# 58 -1.221593 2 C dzz 19 -1.009510 1 F dxy
# 12 0.880332 1 F py 126 -0.882237 5 O s
#
# Vector 185 Occ=0.000000D+00 E= 1.757559D+01
# MO Center= 5.4D-01, 3.8D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.788532 5 O s 126 4.647743 5 O s
# 93 3.954359 4 O s 97 3.151808 4 O s
# 134 -2.850476 5 O dxx 137 -2.844376 5 O dyy
# 139 -2.855863 5 O dzz 72 2.592032 3 C s
# 145 -2.278428 5 O dzz 140 -2.248035 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.778122D+01
# MO Center= 1.0D+00, 1.0D+00, -5.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.545878 4 O s 97 6.239888 4 O s
# 122 -3.850527 5 O s 126 -3.683907 5 O s
# 105 -2.860676 4 O dxx 108 -2.863149 4 O dyy
# 110 -2.858363 4 O dzz 116 -2.425308 4 O dzz
# 111 -2.388418 4 O dxx 114 -2.346930 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.288041D+01
# MO Center= -8.8D-01, -3.7D-01, 9.3D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.562001 6 F s 6 -5.362977 1 F s
# 155 4.202737 6 F s 10 -3.390673 1 F s
# 163 -2.600843 6 F dxx 166 -2.607307 6 F dyy
# 168 -2.600366 6 F dzz 18 2.120751 1 F dxx
# 21 2.125488 1 F dyy 23 2.130020 1 F dzz
#
# Vector 188 Occ=0.000000D+00 E= 2.309493D+01
# MO Center= -8.7D-01, -7.3D-01, 6.7D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.530833 1 F s 151 5.336794 6 F s
# 10 4.646657 1 F s 155 3.790746 6 F s
# 43 3.619489 2 C s 18 -2.619727 1 F dxx
# 21 -2.611027 1 F dyy 23 -2.613673 1 F dzz
# 72 -2.243262 3 C s 27 -2.189108 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.529478D+01
# MO Center= 3.2D-01, 1.1D-01, -4.4D-04, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.710294 3 C s 39 7.306854 2 C s
# 64 4.566423 3 C s 60 -3.569044 3 C s
# 35 3.344092 2 C s 31 -2.838948 2 C s
# 82 -2.345308 3 C dxx 87 -2.295355 3 C dzz
# 85 -2.229660 3 C dyy 76 -2.185497 3 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 3.572146D+01
# MO Center= 1.7D-01, -8.9D-02, 2.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.766601 2 C s 68 -8.288747 3 C s
# 31 -3.611327 2 C s 35 3.291044 2 C s
# 53 -3.009447 2 C dxx 56 -3.005085 2 C dyy
# 58 -3.014768 2 C dzz 60 2.854121 3 C s
# 64 -2.650344 3 C s 87 2.392241 3 C dzz
#
# Vector 191 Occ=0.000000D+00 E= 6.679376D+01
# MO Center= 6.0D-01, 4.6D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.482778 5 O s 126 4.272598 5 O s
# 118 -3.559278 5 O s 97 3.530902 4 O s
# 93 2.999266 4 O s 72 2.901987 3 C s
# 89 -2.440895 4 O s 117 2.232822 5 O s
# 130 -2.129923 5 O s 145 -1.965472 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.732601D+01
# MO Center= 9.5D-01, 9.5D-01, -6.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.063256 4 O s 93 4.275435 4 O s
# 126 -4.068597 5 O s 89 -3.593750 4 O s
# 122 -2.952504 5 O s 118 2.469743 5 O s
# 88 2.239805 4 O s 116 -2.124489 4 O dzz
# 111 -2.102859 4 O dxx 114 -2.069071 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.477030D+01
# MO Center= -8.8D-01, -3.5D-01, 9.4D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.051108 6 F s 155 3.594907 6 F s
# 147 -3.265954 6 F s 6 -3.242513 1 F s
# 10 -2.831767 1 F s 2 2.611068 1 F s
# 146 2.150916 6 F s 1 -1.719532 1 F s
# 169 -1.637007 6 F dxx 174 -1.642031 6 F dzz
#
# Vector 194 Occ=0.000000D+00 E= 8.550225D+01
# MO Center= -8.7D-01, -7.5D-01, 6.5D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.102210 1 F s 10 4.083875 1 F s
# 43 3.366078 2 C s 2 -3.307285 1 F s
# 151 3.284047 6 F s 155 3.267852 6 F s
# 147 -2.644297 6 F s 1 2.159681 1 F s
# 72 -2.099224 3 C s 27 -1.722264 1 F dyy
#
#
# center of mass
# --------------
# x = -0.04803150 y = -0.00067447 z = 0.04847718
#
# moments of inertia (a.u.)
# ------------------
# 626.474767982259 -167.237727630524 147.100146491713
# -167.237727630524 562.456089136135 19.864844349088
# 147.100146491713 19.864844349088 486.759039673608
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.210926 0.046962 0.046962 -0.304851
# 1 0 1 0 -1.097039 -0.316729 -0.316729 -0.463582
# 1 0 0 1 0.031867 -0.220331 -0.220331 0.472530
#
# 2 2 0 0 -26.087835 -65.108067 -65.108067 104.128300
# 2 1 1 0 -2.723247 -42.078610 -42.078610 81.433973
# 2 1 0 1 2.701268 35.628333 35.628333 -68.555398
# 2 0 2 0 -26.466822 -81.228111 -81.228111 135.989401
# 2 0 1 1 0.703674 5.467918 5.467918 -10.232161
# 2 0 0 2 -24.374539 -102.239974 -102.239974 180.105409
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.561319 -2.728713 0.295401 -0.000423 0.000090 0.001837
# 2 C -0.151807 -0.780944 1.286251 -0.000097 0.004533 -0.006597
# 3 C 1.041400 0.807582 -0.818149 0.004398 0.001112 0.015063
# 4 O 2.352242 2.576715 -0.379450 -0.005093 -0.005352 -0.007396
# 5 O 0.551128 0.054200 -3.201106 0.001133 0.000835 -0.003980
# 6 F -1.725365 0.651214 2.705527 -0.001763 -0.001100 0.001357
# 7 H 1.305304 -1.605297 2.489444 0.001269 -0.001279 -0.000555
# 8 H -0.594514 -1.367948 -3.189429 0.000576 0.001160 0.000270
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 8.37 |
# ----------------------------------------
# | WALL | 0.01 | 8.60 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -427.70153670 -4.0D-03 0.00864 0.00232 0.05319 0.09827 122.5
#
#
#
#
# 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 1.37610 -0.00054
# 2 Stretch 2 3 1.53148 -0.00369
# 3 Stretch 2 6 1.35344 0.00122
# 4 Stretch 2 7 1.09098 0.00108
# 5 Stretch 3 4 1.18807 -0.00864
# 6 Stretch 3 5 1.34773 0.00255
# 7 Stretch 5 8 0.96640 -0.00126
# 8 Bend 1 2 3 110.94900 0.00134
# 9 Bend 1 2 6 107.30014 -0.00151
# 10 Bend 1 2 7 107.81630 -0.00062
# 11 Bend 2 3 4 122.08364 0.00301
# 12 Bend 2 3 5 116.01560 0.00089
# 13 Bend 3 2 6 110.47566 0.00190
# 14 Bend 3 2 7 110.63679 -0.00108
# 15 Bend 3 5 8 110.19001 -0.00028
# 16 Bend 4 3 5 121.89163 -0.00390
# 17 Bend 6 2 7 109.56502 -0.00010
# 18 Torsion 1 2 3 4 -179.42416 0.00002
# 19 Torsion 1 2 3 5 -0.50387 0.00021
# 20 Torsion 2 3 5 8 3.23485 -0.00002
# 21 Torsion 4 3 2 6 61.70389 -0.00017
# 22 Torsion 4 3 2 7 -59.80266 -0.00060
# 23 Torsion 4 3 5 8 -177.84260 0.00026
# 24 Torsion 5 3 2 6 -119.37583 0.00002
# 25 Torsion 5 3 2 7 119.11763 -0.00041
#
# 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=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 123.4
# Time prior to 1st pass: 123.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.7012349808 -6.77D+02 4.52D-04 4.34D-03 127.4
# d= 0,ls=0.0,diis 2 -427.7018686108 -6.34D-04 6.34D-05 1.80D-04 131.4
# d= 0,ls=0.0,diis 3 -427.7018576471 1.10D-05 3.72D-05 3.32D-04 135.3
# d= 0,ls=0.0,diis 4 -427.7018841965 -2.65D-05 1.20D-05 1.22D-05 139.2
# d= 0,ls=0.0,diis 5 -427.7018850080 -8.12D-07 4.20D-06 3.81D-06 143.2
#
#
# Total DFT energy = -427.701885008003
# One electron energy = -1083.810960695816
# Coulomb energy = 456.679650041896
# Exchange-Corr. energy = -49.709335562706
# Nuclear repulsion energy = 249.138761208623
#
# Numeric. integr. density = 47.999997392919
#
# Total iterative time = 19.8s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474260D+01
# MO Center= -8.2D-01, -1.4D+00, 1.5D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548710 1 F s 2 0.466964 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473430D+01
# MO Center= -9.0D-01, 3.6D-01, 1.4D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548704 6 F s 147 0.466992 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921445D+01
# MO Center= 2.8D-01, 2.7D-02, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552669 5 O s 118 0.463398 5 O s
# 126 0.032528 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.915573D+01
# MO Center= 1.2D+00, 1.4D+00, -1.8D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552652 4 O s 89 0.463407 4 O s
# 97 0.038668 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038393D+01
# MO Center= -7.7D-02, -4.2D-01, 6.8D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565411 2 C s 31 0.453250 2 C s
# 39 0.083734 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.034760D+01
# MO Center= 5.5D-01, 4.3D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565223 3 C s 60 0.453204 3 C s
# 68 0.078896 3 C s 64 0.027248 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.301791D+00
# MO Center= -7.3D-01, -5.6D-01, 7.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.388913 1 F s 151 0.367876 6 F s
# 10 0.293422 1 F s 155 0.268182 6 F s
# 35 0.160817 2 C s 2 -0.130176 1 F s
# 147 -0.122739 6 F s 1 -0.084771 1 F s
# 146 -0.079905 6 F s 31 -0.067178 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.245163D+00
# MO Center= -7.7D-01, -4.9D-01, 7.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -0.426872 6 F s 6 0.407508 1 F s
# 155 -0.286841 6 F s 10 0.281685 1 F s
# 147 0.140242 6 F s 2 -0.134263 1 F s
# 146 0.091245 6 F s 1 -0.087346 1 F s
# 37 -0.067576 2 C py 33 -0.051630 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.145636D+00
# MO Center= 4.9D-01, 3.3D-01, -1.0D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.414401 5 O s 93 0.255180 4 O s
# 126 0.245907 5 O s 64 0.231563 3 C s
# 118 -0.138724 5 O s 97 0.135106 4 O s
# 68 0.100282 3 C s 60 -0.098101 3 C s
# 117 -0.089988 5 O s 89 -0.086530 4 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.069781D+00
# MO Center= 7.5D-01, 6.9D-01, -6.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.412171 4 O s 122 -0.320756 5 O s
# 97 0.271066 4 O s 126 -0.193176 5 O s
# 89 -0.140900 4 O s 118 0.107017 5 O s
# 64 0.099325 3 C s 66 0.096152 3 C py
# 88 -0.091532 4 O s 62 0.083201 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.771314D-01
# MO Center= -8.4D-02, -3.0D-01, 4.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.431697 2 C s 64 0.179301 3 C s
# 151 -0.168088 6 F s 6 -0.163986 1 F s
# 155 -0.152650 6 F s 10 -0.150545 1 F s
# 31 -0.139154 2 C s 43 -0.119718 2 C s
# 93 -0.115796 4 O s 30 -0.091644 2 C s
#
# Vector 12 Occ=2.000000D+00 E=-6.619485D-01
# MO Center= 1.9D-01, -2.8D-03, -1.0D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.269067 3 C s 125 0.187180 5 O pz
# 124 0.182513 5 O py 93 -0.143984 4 O s
# 186 -0.144643 8 H s 97 -0.135761 4 O s
# 123 0.135735 5 O px 121 0.127352 5 O pz
# 185 -0.127800 8 H s 129 0.126218 5 O pz
#
# Vector 13 Occ=2.000000D+00 E=-6.298839D-01
# MO Center= -1.7D-01, -3.0D-01, 6.0D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.182658 1 F pz 13 0.152342 1 F pz
# 153 -0.149598 6 F py 67 -0.147167 3 C pz
# 38 0.143648 2 C pz 37 -0.137258 2 C py
# 5 0.127055 1 F pz 64 -0.118357 3 C s
# 157 -0.118174 6 F py 124 0.115048 5 O py
#
# Vector 14 Occ=2.000000D+00 E=-6.000719D-01
# MO Center= -3.0D-01, -4.4D-01, 8.3D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.220395 2 C px 154 0.207968 6 F pz
# 8 -0.183864 1 F py 158 0.166684 6 F pz
# 12 -0.154413 1 F py 39 0.153689 2 C s
# 32 0.149815 2 C px 150 0.144244 6 F pz
# 43 0.128406 2 C s 176 0.129005 7 H s
#
# Vector 15 Occ=2.000000D+00 E=-5.936241D-01
# MO Center= -7.1D-01, -5.4D-01, 6.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.219680 6 F px 8 -0.201430 1 F py
# 7 -0.189313 1 F px 156 0.166355 6 F px
# 37 0.165288 2 C py 12 -0.152757 1 F py
# 148 0.151510 6 F px 38 0.149609 2 C pz
# 11 -0.146442 1 F px 4 -0.139130 1 F py
#
# Vector 16 Occ=2.000000D+00 E=-4.964733D-01
# MO Center= 5.9D-01, 6.2D-01, -1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.254463 4 O s 93 0.223470 4 O s
# 95 0.206605 4 O py 9 -0.183242 1 F pz
# 94 0.166577 4 O px 13 -0.158700 1 F pz
# 91 0.148623 4 O py 64 -0.137614 3 C s
# 99 0.135408 4 O py 125 0.133059 5 O pz
#
# Vector 17 Occ=2.000000D+00 E=-4.890214D-01
# MO Center= -1.6D-01, 8.2D-02, 4.6D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.210037 6 F py 7 0.183299 1 F px
# 157 0.176369 6 F py 11 0.153082 1 F px
# 124 0.150068 5 O py 149 0.146420 6 F py
# 3 0.127074 1 F px 65 -0.121096 3 C px
# 128 0.120440 5 O py 95 0.110965 4 O py
#
# Vector 18 Occ=2.000000D+00 E=-4.731966D-01
# MO Center= 9.8D-02, 2.1D-01, -4.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.228965 5 O px 154 -0.202233 6 F pz
# 127 0.186021 5 O px 158 -0.177443 6 F pz
# 119 0.156808 5 O px 65 0.152332 3 C px
# 150 -0.140407 6 F pz 94 0.125113 4 O px
# 125 -0.118617 5 O pz 126 0.111329 5 O s
#
# Vector 19 Occ=2.000000D+00 E=-4.711431D-01
# MO Center= -2.2D-01, -2.6D-01, 2.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.258616 1 F pz 13 0.229699 1 F pz
# 5 0.181683 1 F pz 152 -0.147958 6 F px
# 8 -0.137673 1 F py 97 0.134537 4 O s
# 7 -0.129528 1 F px 95 0.125861 4 O py
# 12 -0.125162 1 F py 156 -0.124316 6 F px
#
# Vector 20 Occ=2.000000D+00 E=-4.558965D-01
# MO Center= -5.3D-01, -6.1D-01, 2.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.245340 1 F px 8 -0.235837 1 F py
# 11 0.223456 1 F px 12 -0.204934 1 F py
# 153 -0.181538 6 F py 3 0.172125 1 F px
# 4 -0.164285 1 F py 157 -0.158194 6 F py
# 154 -0.133948 6 F pz 149 -0.125693 6 F py
#
# Vector 21 Occ=2.000000D+00 E=-4.378617D-01
# MO Center= -3.4D-01, -1.4D-01, 2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.256745 6 F px 156 0.228244 6 F px
# 9 0.210505 1 F pz 13 0.187181 1 F pz
# 148 0.178868 6 F px 124 -0.161435 5 O py
# 5 0.146663 1 F pz 125 0.139602 5 O pz
# 126 -0.124214 5 O s 128 -0.119370 5 O py
#
# Vector 22 Occ=2.000000D+00 E=-4.041252D-01
# MO Center= 6.1D-02, 9.8D-02, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.187218 6 F pz 96 0.179859 4 O pz
# 153 -0.170712 6 F py 158 0.167261 6 F pz
# 157 -0.153622 6 F py 176 -0.153700 7 H s
# 100 0.150103 4 O pz 126 0.138801 5 O s
# 150 0.131264 6 F pz 67 0.124581 3 C pz
#
# Vector 23 Occ=2.000000D+00 E=-3.620135D-01
# MO Center= 7.1D-01, 6.3D-01, -8.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 -0.249293 5 O px 94 0.243254 4 O px
# 127 -0.222836 5 O px 98 0.201585 4 O px
# 124 0.196379 5 O py 95 -0.181341 4 O py
# 128 0.177592 5 O py 119 -0.169908 5 O px
# 90 0.165257 4 O px 99 -0.151028 4 O py
#
# Vector 24 Occ=2.000000D+00 E=-3.180960D-01
# MO Center= 8.5D-01, 8.7D-01, -1.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.359071 4 O pz 100 0.314780 4 O pz
# 92 0.248129 4 O pz 125 0.141631 5 O pz
# 38 0.119066 2 C pz 86 0.112440 3 C dyz
# 129 0.100569 5 O pz 35 -0.100050 2 C s
# 121 0.096985 5 O pz 95 -0.089398 4 O py
#
# Vector 25 Occ=0.000000D+00 E=-5.239541D-02
# MO Center= 4.8D-01, 3.8D-01, -8.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.630662 2 C s 178 -0.529749 7 H s
# 69 0.417547 3 C px 177 -0.314894 7 H s
# 44 0.298440 2 C px 65 0.270906 3 C px
# 70 -0.231591 3 C py 98 -0.221096 4 O px
# 40 0.205991 2 C px 94 -0.195542 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.091328D-02
# MO Center= -1.2D-01, -1.2D+00, -1.1D+00, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.218790 2 C s 188 -1.100752 8 H s
# 178 -1.041382 7 H s 44 0.393098 2 C px
# 75 -0.272675 3 C pz 72 -0.230174 3 C s
# 46 0.226708 2 C pz 73 -0.212657 3 C px
# 126 0.211349 5 O s 187 -0.210034 8 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.904172D-03
# MO Center= 9.7D-01, -1.3D+00, 9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.139692 2 C s 178 -2.979919 7 H s
# 188 1.118092 8 H s 72 -1.069275 3 C s
# 44 0.594294 2 C px 39 0.521361 2 C s
# 177 -0.482395 7 H s 46 0.378087 2 C pz
# 187 0.311071 8 H s 14 -0.304249 1 F s
#
# Vector 28 Occ=0.000000D+00 E= 3.215728D-02
# MO Center= 5.0D-01, 4.1D-02, 1.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.157132 2 C s 45 1.497023 2 C py
# 72 -1.461062 3 C s 101 -1.341228 4 O s
# 68 1.041905 3 C s 75 -0.879192 3 C pz
# 73 0.799546 3 C px 74 0.801403 3 C py
# 14 0.740179 1 F s 39 -0.686406 2 C s
#
# Vector 29 Occ=0.000000D+00 E= 3.747890D-02
# MO Center= -5.8D-01, -2.1D-01, 1.1D+00, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.652348 2 C s 72 1.615601 3 C s
# 43 -1.418258 2 C s 44 -1.317641 2 C px
# 159 -1.121780 6 F s 46 0.923173 2 C pz
# 75 0.695244 3 C pz 178 0.436591 7 H s
# 68 -0.406326 3 C s 130 0.381490 5 O s
#
# Vector 30 Occ=0.000000D+00 E= 6.003371D-02
# MO Center= -1.8D-02, 5.3D-02, -7.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.457086 2 C s 188 -2.260269 8 H s
# 72 2.112469 3 C s 101 -1.531204 4 O s
# 68 1.105446 3 C s 75 -1.018494 3 C pz
# 46 -0.978142 2 C pz 178 -0.937107 7 H s
# 14 -0.893352 1 F s 130 -0.897232 5 O s
#
# Vector 31 Occ=0.000000D+00 E= 7.749704D-02
# MO Center= 1.7D-01, 1.8D-01, -3.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 2.364073 3 C px 72 -2.157488 3 C s
# 75 2.074310 3 C pz 46 -2.056549 2 C pz
# 44 -1.828531 2 C px 130 1.559445 5 O s
# 39 1.282639 2 C s 68 -1.232992 3 C s
# 178 1.125495 7 H s 101 -0.991786 4 O s
#
# Vector 32 Occ=0.000000D+00 E= 8.071578D-02
# MO Center= 4.6D-01, 2.9D-01, -5.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.143481 2 C s 73 1.958175 3 C px
# 75 -1.870707 3 C pz 46 1.386179 2 C pz
# 178 -1.124950 7 H s 72 -1.069787 3 C s
# 187 -0.761477 8 H s 68 0.661034 3 C s
# 74 0.623171 3 C py 44 -0.616739 2 C px
#
# Vector 33 Occ=0.000000D+00 E= 8.745362D-02
# MO Center= 5.6D-01, 1.3D-01, -3.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.595870 3 C s 43 -5.737613 2 C s
# 74 -4.700663 3 C py 130 -2.866557 5 O s
# 46 2.528287 2 C pz 188 -1.855510 8 H s
# 73 -1.527400 3 C px 178 -1.003720 7 H s
# 44 -0.917842 2 C px 159 -0.827207 6 F s
#
# Vector 34 Occ=0.000000D+00 E= 9.994715D-02
# MO Center= 3.5D-01, -2.3D-01, 8.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.584083 7 H s 43 -4.339330 2 C s
# 72 -3.116191 3 C s 46 -2.809913 2 C pz
# 44 -2.248473 2 C px 75 -2.154740 3 C pz
# 101 2.117370 4 O s 45 1.722141 2 C py
# 39 -1.322002 2 C s 177 1.262912 7 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.144613D-01
# MO Center= 5.3D-01, -7.1D-01, 8.1D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.807307 3 C s 178 -3.899165 7 H s
# 45 -2.449458 2 C py 68 -1.775236 3 C s
# 43 1.476541 2 C s 46 1.411275 2 C pz
# 73 -1.417623 3 C px 44 1.028405 2 C px
# 130 -0.963141 5 O s 14 -0.824108 1 F s
#
# Vector 36 Occ=0.000000D+00 E= 1.224958D-01
# MO Center= -2.2D-01, -8.6D-01, -1.6D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.773189 3 C s 43 -7.508288 2 C s
# 75 3.439299 3 C pz 187 -2.686660 8 H s
# 46 2.512696 2 C pz 188 2.524573 8 H s
# 178 -2.406998 7 H s 45 -1.811331 2 C py
# 130 1.340110 5 O s 74 -1.266282 3 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.285586D-01
# MO Center= 2.5D-01, -6.3D-02, 3.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.771027 2 C s 72 -30.124733 3 C s
# 75 -7.181311 3 C pz 46 -6.218692 2 C pz
# 45 5.140502 2 C py 74 4.437696 3 C py
# 44 3.824334 2 C px 73 3.564936 3 C px
# 159 -1.790070 6 F s 14 -1.751637 1 F s
#
# Vector 38 Occ=0.000000D+00 E= 1.435126D-01
# MO Center= 2.3D-01, -5.9D-01, 5.4D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.489660 2 C s 43 3.694556 2 C s
# 177 -2.649033 7 H s 72 -2.157442 3 C s
# 44 1.903752 2 C px 75 -1.122712 3 C pz
# 73 -1.017276 3 C px 159 -0.996561 6 F s
# 42 0.765556 2 C pz 130 -0.581385 5 O s
#
# Vector 39 Occ=0.000000D+00 E= 1.698501D-01
# MO Center= 3.1D-02, -2.2D-01, 7.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.236245 2 C s 72 -3.218502 3 C s
# 39 3.109728 2 C s 177 -1.641498 7 H s
# 75 -1.362112 3 C pz 68 -1.301045 3 C s
# 40 1.051133 2 C px 159 -0.992995 6 F s
# 44 0.960153 2 C px 70 0.952165 3 C py
#
# Vector 40 Occ=0.000000D+00 E= 1.912646D-01
# MO Center= -8.8D-02, 3.0D-02, -7.8D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.716796 3 C s 43 -9.310123 2 C s
# 68 -4.728612 3 C s 46 4.016468 2 C pz
# 39 2.612483 2 C s 74 -2.184263 3 C py
# 178 -1.953886 7 H s 73 -1.749007 3 C px
# 45 -1.713665 2 C py 133 1.623282 5 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.034391D-01
# MO Center= 3.0D-01, -7.0D-02, -1.1D+00, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.214182 3 C s 39 3.183549 2 C s
# 133 -2.391355 5 O pz 130 -2.295607 5 O s
# 71 -1.649409 3 C pz 188 -1.636249 8 H s
# 45 -1.170301 2 C py 177 -1.144431 7 H s
# 68 1.076577 3 C s 178 -0.989683 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 2.073718D-01
# MO Center= 8.4D-02, 1.4D-01, 2.2D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.623827 3 C s 43 16.171390 2 C s
# 101 3.129481 4 O s 75 -3.023673 3 C pz
# 46 -2.581273 2 C pz 130 2.550180 5 O s
# 44 2.440261 2 C px 177 -2.394165 7 H s
# 68 -2.300271 3 C s 45 2.218493 2 C py
#
# Vector 43 Occ=0.000000D+00 E= 2.190262D-01
# MO Center= 4.2D-01, 5.2D-01, -2.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.224596 2 C s 72 -7.715115 3 C s
# 68 3.128351 3 C s 75 -2.300387 3 C pz
# 101 -2.248987 4 O s 44 2.189438 2 C px
# 130 2.165347 5 O s 177 -2.118286 7 H s
# 39 -1.910261 2 C s 187 -1.751564 8 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.343730D-01
# MO Center= -3.1D-02, 3.6D-01, 2.8D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.766462 2 C s 43 2.305427 2 C s
# 159 -2.036581 6 F s 130 -1.680894 5 O s
# 72 -1.187561 3 C s 187 1.178142 8 H s
# 35 -1.156485 2 C s 178 -1.149302 7 H s
# 104 -1.133532 4 O pz 160 -1.132722 6 F px
#
# Vector 45 Occ=0.000000D+00 E= 2.633870D-01
# MO Center= 2.9D-01, 4.9D-01, -3.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.838937 2 C s 73 -2.101588 3 C px
# 102 1.946950 4 O px 72 1.563128 3 C s
# 159 -1.400719 6 F s 14 -1.336375 1 F s
# 16 -1.262445 1 F py 101 -1.012660 4 O s
# 132 -0.903017 5 O py 188 -0.879910 8 H s
#
# Vector 46 Occ=0.000000D+00 E= 2.700406D-01
# MO Center= 3.2D-01, -1.1D-01, -8.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.130702 2 C s 43 5.727935 2 C s
# 14 -3.063737 1 F s 101 -2.901332 4 O s
# 75 -2.121025 3 C pz 132 -2.077839 5 O py
# 131 -2.001123 5 O px 187 -1.910814 8 H s
# 188 -1.842674 8 H s 16 -1.688377 1 F py
#
# Vector 47 Occ=0.000000D+00 E= 2.766168D-01
# MO Center= 9.7D-02, 7.8D-01, -9.5D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.449335 2 C s 72 -8.281111 3 C s
# 39 -5.660427 2 C s 74 4.210108 3 C py
# 44 2.271146 2 C px 14 2.245553 1 F s
# 103 -2.019291 4 O py 159 1.768100 6 F s
# 75 -1.750194 3 C pz 132 -1.715846 5 O py
#
# Vector 48 Occ=0.000000D+00 E= 2.900481D-01
# MO Center= 4.7D-01, 3.3D-01, -6.2D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.865064 3 C s 43 -14.322005 2 C s
# 130 -6.641271 5 O s 68 5.209226 3 C s
# 75 5.145565 3 C pz 74 -4.569429 3 C py
# 187 4.171719 8 H s 101 -3.956024 4 O s
# 73 -3.444141 3 C px 46 3.103437 2 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.945669D-01
# MO Center= 4.4D-01, 3.1D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 3.270508 4 O s 44 2.520451 2 C px
# 43 2.206775 2 C s 72 -2.066495 3 C s
# 73 -2.069471 3 C px 39 2.039978 2 C s
# 187 -1.710363 8 H s 104 -1.527830 4 O pz
# 130 1.449564 5 O s 132 -1.360221 5 O py
#
# Vector 50 Occ=0.000000D+00 E= 3.040004D-01
# MO Center= 4.0D-02, 7.6D-01, 9.2D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.600357 3 C s 43 -4.170715 2 C s
# 101 -3.008251 4 O s 39 2.453968 2 C s
# 187 2.195708 8 H s 132 1.848786 5 O py
# 130 -1.669806 5 O s 131 1.652863 5 O px
# 104 1.536312 4 O pz 68 1.298364 3 C s
#
# Vector 51 Occ=0.000000D+00 E= 3.107598D-01
# MO Center= 4.6D-01, 3.5D-01, -7.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.878690 5 O s 72 -8.332129 3 C s
# 68 -5.729124 3 C s 187 -4.323200 8 H s
# 75 3.171371 3 C pz 73 3.048642 3 C px
# 74 3.012975 3 C py 188 2.085305 8 H s
# 43 1.972447 2 C s 133 1.849709 5 O pz
#
# Vector 52 Occ=0.000000D+00 E= 3.251632D-01
# MO Center= -4.4D-01, -5.6D-01, 4.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.334399 2 C s 74 2.641872 3 C py
# 45 -2.146338 2 C py 46 -2.143883 2 C pz
# 72 -2.045625 3 C s 101 -1.961711 4 O s
# 14 -1.853588 1 F s 39 1.687257 2 C s
# 16 1.558562 1 F py 162 1.523904 6 F pz
#
# Vector 53 Occ=0.000000D+00 E= 3.370344D-01
# MO Center= -7.5D-01, -2.9D-02, 4.1D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.836805 5 O s 39 3.334114 2 C s
# 178 -2.778109 7 H s 46 2.712076 2 C pz
# 44 2.228639 2 C px 101 -1.896494 4 O s
# 45 -1.883026 2 C py 133 1.848126 5 O pz
# 161 1.777729 6 F py 187 -1.497808 8 H s
#
# Vector 54 Occ=0.000000D+00 E= 3.443901D-01
# MO Center= -6.6D-01, -9.7D-01, 3.2D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.022914 3 C s 187 -3.075749 8 H s
# 45 -2.848536 2 C py 39 -2.651525 2 C s
# 17 -2.477412 1 F pz 178 -2.484897 7 H s
# 75 2.146355 3 C pz 46 2.029397 2 C pz
# 130 1.920002 5 O s 159 1.659677 6 F s
#
# Vector 55 Occ=0.000000D+00 E= 3.606477D-01
# MO Center= 2.2D-01, -6.6D-02, 1.3D+00, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.121921 2 C s 178 -6.163891 7 H s
# 159 -4.482296 6 F s 39 4.036548 2 C s
# 101 -3.794882 4 O s 177 -3.408889 7 H s
# 130 -3.292626 5 O s 46 2.742493 2 C pz
# 44 2.619642 2 C px 14 -2.254119 1 F s
#
# Vector 56 Occ=0.000000D+00 E= 3.715296D-01
# MO Center= -1.8D-01, 2.8D-01, 4.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.476208 2 C s 72 -18.838395 3 C s
# 68 -6.056196 3 C s 159 -4.865978 6 F s
# 75 -4.329740 3 C pz 101 4.247936 4 O s
# 130 4.007043 5 O s 39 3.517409 2 C s
# 46 -3.472121 2 C pz 74 3.112707 3 C py
#
# Vector 57 Occ=0.000000D+00 E= 3.990417D-01
# MO Center= -4.6D-01, -5.1D-01, -3.0D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.655153 2 C s 72 -9.008996 3 C s
# 14 -6.596744 1 F s 68 -3.247610 3 C s
# 130 3.091970 5 O s 187 2.992079 8 H s
# 159 2.433951 6 F s 16 -1.991432 1 F py
# 133 1.985261 5 O pz 10 1.917329 1 F s
#
# Vector 58 Occ=0.000000D+00 E= 4.203615D-01
# MO Center= 5.1D-01, 3.7D-01, 6.5D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.922096 3 C s 39 -6.843761 2 C s
# 101 -6.224670 4 O s 159 2.916411 6 F s
# 41 -2.540162 2 C py 71 2.291805 3 C pz
# 64 -2.224622 3 C s 70 1.955767 3 C py
# 130 1.740721 5 O s 97 -1.714417 4 O s
#
# Vector 59 Occ=0.000000D+00 E= 4.642421D-01
# MO Center= 3.4D-01, -6.0D-01, 7.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.800956 2 C s 43 5.279082 2 C s
# 177 -4.409550 7 H s 130 -4.349016 5 O s
# 14 -3.746271 1 F s 35 -3.518930 2 C s
# 187 3.254486 8 H s 101 -2.434626 4 O s
# 68 2.244406 3 C s 56 -1.905340 2 C dyy
#
# Vector 60 Occ=0.000000D+00 E= 4.813719D-01
# MO Center= -2.4D-01, -7.2D-01, -1.0D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 5.142081 8 H s 68 -2.729281 3 C s
# 132 1.616072 5 O py 186 -1.517919 8 H s
# 71 1.419835 3 C pz 41 -1.411948 2 C py
# 131 1.369657 5 O px 10 -1.360497 1 F s
# 97 -1.127280 4 O s 177 -1.128342 7 H s
#
# Vector 61 Occ=0.000000D+00 E= 5.168844D-01
# MO Center= 4.8D-01, -3.4D-01, 1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.196830 2 C s 72 -13.641702 3 C s
# 187 -4.998100 8 H s 130 4.076574 5 O s
# 159 -3.568759 6 F s 101 3.345246 4 O s
# 74 2.799136 3 C py 40 -2.683987 2 C px
# 44 2.642610 2 C px 75 -2.508526 3 C pz
#
# Vector 62 Occ=0.000000D+00 E= 5.199646D-01
# MO Center= 1.7D-01, -1.5D-01, -1.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 17.302277 3 C s 43 9.773744 2 C s
# 72 -8.598909 3 C s 130 -6.292337 5 O s
# 64 -4.831535 3 C s 14 -3.771014 1 F s
# 70 -3.429968 3 C py 187 3.381791 8 H s
# 75 -2.809347 3 C pz 41 -2.737374 2 C py
#
# Vector 63 Occ=0.000000D+00 E= 5.629474D-01
# MO Center= 2.8D-02, -3.9D-01, 2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.948681 2 C s 72 -8.734100 3 C s
# 68 -6.649839 3 C s 41 -4.886840 2 C py
# 130 3.991205 5 O s 159 3.710198 6 F s
# 14 -3.673138 1 F s 101 3.315903 4 O s
# 177 -3.143989 7 H s 187 -2.574350 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 5.713807D-01
# MO Center= 2.6D-01, 3.1D-02, 3.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.113058 2 C s 42 4.422000 2 C pz
# 43 2.860180 2 C s 177 -2.636753 7 H s
# 72 -2.615254 3 C s 159 -2.586078 6 F s
# 130 2.403447 5 O s 70 -2.084766 3 C py
# 187 -1.924471 8 H s 35 -1.607790 2 C s
#
# Vector 65 Occ=0.000000D+00 E= 5.828546D-01
# MO Center= 1.4D-01, 1.1D-01, 4.3D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.889612 3 C s 42 4.485927 2 C pz
# 159 -3.771071 6 F s 43 3.340378 2 C s
# 177 -3.284448 7 H s 39 3.116301 2 C s
# 69 -2.268098 3 C px 130 -2.267172 5 O s
# 64 -1.452198 3 C s 101 -1.369702 4 O s
#
# Vector 66 Occ=0.000000D+00 E= 6.316093D-01
# MO Center= 2.7D-01, -2.1D-01, -3.9D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 18.456773 2 C s 68 -14.828779 3 C s
# 130 6.989181 5 O s 14 -5.803370 1 F s
# 35 -5.657189 2 C s 71 3.822920 3 C pz
# 64 3.647589 3 C s 58 -3.110636 2 C dzz
# 53 -3.016366 2 C dxx 56 -2.954573 2 C dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.594141D-01
# MO Center= 3.1D-01, -2.1D-01, 3.8D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 20.537045 2 C s 71 -7.110859 3 C pz
# 130 -6.185942 5 O s 68 -5.576762 3 C s
# 72 4.805670 3 C s 35 -4.766406 2 C s
# 14 -3.157966 1 F s 97 3.113457 4 O s
# 126 -3.028704 5 O s 53 -2.565526 2 C dxx
#
# Vector 68 Occ=0.000000D+00 E= 6.640091D-01
# MO Center= 6.3D-01, 6.4D-01, -3.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.834839 2 C s 68 7.560761 3 C s
# 101 -6.105507 4 O s 70 4.451544 3 C py
# 72 2.492821 3 C s 97 -2.484850 4 O s
# 64 -2.371937 3 C s 69 2.333413 3 C px
# 103 1.982041 4 O py 177 -1.858714 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 6.978676D-01
# MO Center= -1.1D-01, 1.2D-01, -2.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.090687 2 C s 14 -4.544032 1 F s
# 35 -3.696403 2 C s 71 -3.224665 3 C pz
# 69 3.075907 3 C px 42 -2.962307 2 C pz
# 70 2.675682 3 C py 40 -2.648958 2 C px
# 43 2.321399 2 C s 56 -1.934220 2 C dyy
#
# Vector 70 Occ=0.000000D+00 E= 7.347378D-01
# MO Center= -2.2D-01, -1.4D-01, -5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.238834 2 C s 159 -4.556842 6 F s
# 35 -3.437460 2 C s 40 -3.219640 2 C px
# 14 -2.628381 1 F s 72 2.278842 3 C s
# 101 -2.171683 4 O s 53 -2.076492 2 C dxx
# 41 1.906267 2 C py 69 1.874871 3 C px
#
# Vector 71 Occ=0.000000D+00 E= 7.967783D-01
# MO Center= 5.8D-02, -2.2D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.730539 2 C s 72 -6.084532 3 C s
# 14 -4.362055 1 F s 70 3.651397 3 C py
# 39 3.631163 2 C s 101 -2.813050 4 O s
# 130 2.673882 5 O s 69 2.547804 3 C px
# 97 -2.517575 4 O s 42 -2.105236 2 C pz
#
# Vector 72 Occ=0.000000D+00 E= 8.429328D-01
# MO Center= 1.2D-01, -1.3D-02, 1.1D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.802250 2 C s 159 -3.531725 6 F s
# 40 -2.640365 2 C px 43 2.579164 2 C s
# 35 -2.564281 2 C s 14 -1.909557 1 F s
# 68 -1.556672 3 C s 56 -1.492211 2 C dyy
# 72 -1.458818 3 C s 70 1.358143 3 C py
#
# Vector 73 Occ=0.000000D+00 E= 9.181190D-01
# MO Center= 3.6D-01, -2.0D-01, -1.7D-03, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.859611 5 O s 68 -5.503369 3 C s
# 70 4.944738 3 C py 97 -4.247687 4 O s
# 72 -3.949167 3 C s 71 3.811658 3 C pz
# 101 -3.792121 4 O s 69 3.452582 3 C px
# 42 -3.057360 2 C pz 64 2.823987 3 C s
#
# Vector 74 Occ=0.000000D+00 E= 9.440797D-01
# MO Center= 3.7D-01, -7.1D-02, 5.1D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.535571 3 C s 130 -5.577787 5 O s
# 126 4.152575 5 O s 43 -3.804959 2 C s
# 68 3.762389 3 C s 187 2.653790 8 H s
# 97 2.464816 4 O s 101 -2.379289 4 O s
# 186 -1.862322 8 H s 39 -1.668020 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 9.597210D-01
# MO Center= 5.5D-01, 2.8D-01, -1.2D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.159988 4 O s 39 4.830683 2 C s
# 43 4.324610 2 C s 70 3.677046 3 C py
# 130 -3.221401 5 O s 101 -2.934064 4 O s
# 68 2.655385 3 C s 71 -2.636551 3 C pz
# 99 2.478057 4 O py 69 2.445477 3 C px
#
# Vector 76 Occ=0.000000D+00 E= 1.012389D+00
# MO Center= 3.7D-01, -1.3D-02, -4.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.996748 3 C s 72 4.858245 3 C s
# 39 -4.219353 2 C s 130 -3.952299 5 O s
# 43 -3.682508 2 C s 126 3.404795 5 O s
# 64 -3.154226 3 C s 97 3.078127 4 O s
# 41 -2.751169 2 C py 85 -2.753884 3 C dyy
#
# Vector 77 Occ=0.000000D+00 E= 1.026245D+00
# MO Center= 3.3D-01, 5.1D-01, -1.2D+00, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.048243 2 C s 68 -6.302550 3 C s
# 130 2.883791 5 O s 70 2.749317 3 C py
# 14 -2.457441 1 F s 43 2.235592 2 C s
# 128 -2.235616 5 O py 69 2.173728 3 C px
# 186 -1.683544 8 H s 101 -1.670129 4 O s
#
# Vector 78 Occ=0.000000D+00 E= 1.028608D+00
# MO Center= 6.7D-01, 2.2D-01, -1.1D+00, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.189009 2 C s 126 3.304445 5 O s
# 68 -3.005950 3 C s 43 -2.895870 2 C s
# 42 -2.555616 2 C pz 72 2.426303 3 C s
# 70 2.350405 3 C py 127 -2.186309 5 O px
# 101 -2.082287 4 O s 186 -2.032656 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.068369D+00
# MO Center= 6.8D-01, 4.8D-01, -4.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.369822 5 O s 68 -6.264330 3 C s
# 72 6.274497 3 C s 39 5.646076 2 C s
# 43 -4.218388 2 C s 70 3.251069 3 C py
# 129 2.899623 5 O pz 71 2.392468 3 C pz
# 97 -2.167987 4 O s 69 2.006530 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.086050D+00
# MO Center= 9.9D-01, 1.2D+00, -1.1D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 -5.012414 4 O s 68 4.802020 3 C s
# 130 4.117357 5 O s 126 -2.729846 5 O s
# 75 2.487515 3 C pz 99 2.080150 4 O py
# 74 1.812040 3 C py 39 -1.747218 2 C s
# 187 -1.643118 8 H s 83 1.552838 3 C dxy
#
# Vector 81 Occ=0.000000D+00 E= 1.097946D+00
# MO Center= 7.0D-01, 1.9D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.465231 2 C s 39 4.949285 2 C s
# 72 -4.597300 3 C s 101 3.653290 4 O s
# 68 -3.552937 3 C s 126 -2.757898 5 O s
# 57 2.295883 2 C dyz 97 -2.288424 4 O s
# 14 -2.058868 1 F s 40 -1.807606 2 C px
#
# Vector 82 Occ=0.000000D+00 E= 1.108056D+00
# MO Center= 2.4D-01, 4.2D-01, -7.3D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.091910 3 C s 97 7.118587 4 O s
# 126 6.382856 5 O s 43 -6.271100 2 C s
# 68 -5.015492 3 C s 130 -3.007105 5 O s
# 101 -2.382397 4 O s 41 2.093026 2 C py
# 54 -1.961833 2 C dxy 93 -1.666359 4 O s
#
# Vector 83 Occ=0.000000D+00 E= 1.128037D+00
# MO Center= 9.5D-01, 5.9D-01, -4.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.091728 3 C s 39 -3.445823 2 C s
# 97 -1.672032 4 O s 99 1.246972 4 O py
# 155 1.230213 6 F s 72 -1.112028 3 C s
# 14 1.092557 1 F s 74 1.050637 3 C py
# 127 -1.032046 5 O px 57 -0.941896 2 C dyz
#
# Vector 84 Occ=0.000000D+00 E= 1.149178D+00
# MO Center= 2.6D-01, 9.3D-02, 2.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.681662 2 C s 97 -6.230270 4 O s
# 70 3.975567 3 C py 69 3.659467 3 C px
# 41 3.259794 2 C py 42 -3.188259 2 C pz
# 72 2.690622 3 C s 101 -2.662439 4 O s
# 35 -2.368387 2 C s 53 -2.377955 2 C dxx
#
# Vector 85 Occ=0.000000D+00 E= 1.161498D+00
# MO Center= 4.4D-01, 2.9D-01, -1.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.307865 3 C s 126 -2.834808 5 O s
# 159 2.784705 6 F s 71 -2.622853 3 C pz
# 14 -2.360945 1 F s 40 1.916479 2 C px
# 128 -1.850250 5 O py 41 -1.810941 2 C py
# 10 1.666587 1 F s 100 1.674473 4 O pz
#
# Vector 86 Occ=0.000000D+00 E= 1.201146D+00
# MO Center= 1.5D-01, -3.8D-01, 5.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.601853 1 F s 41 4.580931 2 C py
# 42 3.345841 2 C pz 159 -3.122640 6 F s
# 43 -3.089229 2 C s 72 2.735084 3 C s
# 126 -2.622628 5 O s 97 1.930009 4 O s
# 71 -1.671990 3 C pz 70 -1.597890 3 C py
#
# Vector 87 Occ=0.000000D+00 E= 1.224622D+00
# MO Center= -8.0D-03, -3.9D-01, 4.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.599979 3 C s 39 -4.819621 2 C s
# 40 -4.654552 2 C px 42 4.516012 2 C pz
# 43 3.311082 2 C s 159 -3.036996 6 F s
# 97 -3.006208 4 O s 155 -2.547602 6 F s
# 54 -2.326447 2 C dxy 71 2.209436 3 C pz
#
# Vector 88 Occ=0.000000D+00 E= 1.252472D+00
# MO Center= 1.7D-01, 9.9D-03, 2.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.150917 4 O s 68 -6.058772 3 C s
# 70 -3.640773 3 C py 39 3.534965 2 C s
# 126 -3.406111 5 O s 71 -2.663102 3 C pz
# 69 -2.041506 3 C px 99 -2.004445 4 O py
# 101 2.013725 4 O s 83 -1.633057 3 C dxy
#
# Vector 89 Occ=0.000000D+00 E= 1.309102D+00
# MO Center= -8.4D-01, -9.0D-01, 1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.865720 2 C s 72 -6.761764 3 C s
# 14 -4.488808 1 F s 10 4.439186 1 F s
# 155 -3.110664 6 F s 130 2.587140 5 O s
# 71 2.545061 3 C pz 126 2.323566 5 O s
# 46 -1.922964 2 C pz 40 -1.757474 2 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.324689D+00
# MO Center= -5.8D-01, -6.9D-01, 6.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.824557 2 C s 72 -4.345107 3 C s
# 68 -3.766017 3 C s 97 3.001158 4 O s
# 155 2.766241 6 F s 14 -2.597986 1 F s
# 159 -2.366007 6 F s 178 -2.005238 7 H s
# 71 -1.653116 3 C pz 126 -1.646876 5 O s
#
# Vector 91 Occ=0.000000D+00 E= 1.335683D+00
# MO Center= -4.7D-01, -3.1D-01, 3.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.051004 2 C s 72 -6.278353 3 C s
# 68 5.302159 3 C s 155 4.353439 6 F s
# 159 -3.699563 6 F s 126 3.193000 5 O s
# 71 2.147580 3 C pz 10 -2.114182 1 F s
# 41 -2.009382 2 C py 40 -1.867386 2 C px
#
# Vector 92 Occ=0.000000D+00 E= 1.343568D+00
# MO Center= -2.1D-02, -4.7D-02, -8.3D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.107170 3 C s 64 -3.562851 3 C s
# 72 2.871213 3 C s 87 -2.802669 3 C dzz
# 41 2.572912 2 C py 82 -2.439258 3 C dxx
# 155 -2.228457 6 F s 39 -2.200869 2 C s
# 85 -2.206800 3 C dyy 187 -1.865480 8 H s
#
# Vector 93 Occ=0.000000D+00 E= 1.377106D+00
# MO Center= -7.6D-01, -3.6D-01, 6.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.237317 2 C s 40 -2.210827 2 C px
# 155 -1.991242 6 F s 187 -1.906393 8 H s
# 72 -1.808146 3 C s 159 -1.656378 6 F s
# 10 -1.628554 1 F s 42 1.507569 2 C pz
# 162 1.443644 6 F pz 35 -1.346421 2 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.392543D+00
# MO Center= -3.9D-01, -7.2D-01, 7.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.075139 3 C s 130 -3.333705 5 O s
# 72 3.079569 3 C s 39 2.833182 2 C s
# 64 -2.491532 3 C s 35 -2.416189 2 C s
# 85 -2.350476 3 C dyy 82 -2.179360 3 C dxx
# 176 1.951511 7 H s 43 -1.941107 2 C s
#
# Vector 95 Occ=0.000000D+00 E= 1.394741D+00
# MO Center= -7.8D-01, -1.7D-01, 8.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.401565 2 C s 40 -2.850237 2 C px
# 35 -2.471499 2 C s 176 2.169306 7 H s
# 10 -1.699597 1 F s 58 -1.653857 2 C dzz
# 178 -1.518162 7 H s 156 1.458809 6 F px
# 44 1.290405 2 C px 160 -1.215280 6 F px
#
# Vector 96 Occ=0.000000D+00 E= 1.419568D+00
# MO Center= -4.6D-01, -3.6D-02, 7.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.814972 2 C s 72 -3.481811 3 C s
# 68 2.909856 3 C s 97 2.312418 4 O s
# 41 -2.011839 2 C py 35 1.873660 2 C s
# 176 -1.816326 7 H s 10 -1.641056 1 F s
# 64 -1.571726 3 C s 157 1.517300 6 F py
#
# Vector 97 Occ=0.000000D+00 E= 1.442203D+00
# MO Center= 6.7D-02, -7.1D-01, 9.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.249157 2 C s 177 -4.195733 7 H s
# 42 4.167728 2 C pz 10 3.663412 1 F s
# 39 -3.553374 2 C s 68 3.493381 3 C s
# 176 -3.206176 7 H s 72 -3.115127 3 C s
# 40 2.548685 2 C px 155 2.474687 6 F s
#
# Vector 98 Occ=0.000000D+00 E= 1.469994D+00
# MO Center= 8.9D-02, -5.5D-02, 3.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.300997 2 C s 68 7.489595 3 C s
# 35 -4.113681 2 C s 87 -3.695535 3 C dzz
# 126 3.626636 5 O s 58 -3.524897 2 C dzz
# 101 -3.517779 4 O s 159 -3.346833 6 F s
# 64 -2.891094 3 C s 14 -2.695451 1 F s
#
# Vector 99 Occ=0.000000D+00 E= 1.500656D+00
# MO Center= -9.9D-02, -5.4D-02, 9.3D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -13.944795 3 C s 39 13.127219 2 C s
# 35 -6.184269 2 C s 53 -4.301586 2 C dxx
# 58 -4.081936 2 C dzz 14 -3.965431 1 F s
# 64 3.835991 3 C s 56 -3.652916 2 C dyy
# 176 3.587780 7 H s 130 3.130317 5 O s
#
# Vector 100 Occ=0.000000D+00 E= 1.524271D+00
# MO Center= 1.9D-01, -2.9D-02, -5.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.708290 2 C s 130 -3.966011 5 O s
# 68 3.186212 3 C s 126 -2.811687 5 O s
# 187 2.624045 8 H s 71 -2.428546 3 C pz
# 14 -2.194680 1 F s 56 -2.116497 2 C dyy
# 53 -2.043160 2 C dxx 35 -1.929204 2 C s
#
# Vector 101 Occ=0.000000D+00 E= 1.552273D+00
# MO Center= 3.8D-01, 4.1D-01, -1.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.838128 2 C s 68 -5.526045 3 C s
# 43 4.284995 2 C s 97 -3.911630 4 O s
# 70 3.756826 3 C py 69 3.243572 3 C px
# 14 -2.952721 1 F s 42 -2.630310 2 C pz
# 10 -2.490827 1 F s 72 -2.406993 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 1.585642D+00
# MO Center= 7.5D-02, 7.2D-02, -2.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 20.935827 2 C s 68 -9.655026 3 C s
# 35 -5.117231 2 C s 70 4.464549 3 C py
# 97 -4.305089 4 O s 14 -3.889095 1 F s
# 53 -3.546837 2 C dxx 42 -3.506503 2 C pz
# 69 3.514917 3 C px 58 -3.272685 2 C dzz
#
# Vector 103 Occ=0.000000D+00 E= 1.648842D+00
# MO Center= 5.2D-02, 3.6D-02, -1.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.742600 2 C s 155 3.778400 6 F s
# 126 -3.380833 5 O s 10 3.310396 1 F s
# 68 -3.188992 3 C s 58 -3.155048 2 C dzz
# 70 -2.992418 3 C py 42 2.975057 2 C pz
# 35 -2.921666 2 C s 56 -2.659465 2 C dyy
#
# Vector 104 Occ=0.000000D+00 E= 1.729795D+00
# MO Center= 4.1D-01, 2.6D-01, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.082511 2 C s 142 0.716879 5 O dxz
# 140 -0.677985 5 O dxx 143 0.677051 5 O dyy
# 144 -0.594989 5 O dyz 192 -0.560171 8 H px
# 70 0.541576 3 C py 55 -0.527247 2 C dxz
# 69 -0.521649 3 C px 127 0.523469 5 O px
#
# Vector 105 Occ=0.000000D+00 E= 1.795828D+00
# MO Center= 6.5D-01, 6.2D-01, -1.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.282538 2 C s 68 -4.554695 3 C s
# 97 -3.563096 4 O s 35 -3.463868 2 C s
# 87 2.777993 3 C dzz 64 2.413203 3 C s
# 56 -2.316053 2 C dyy 58 -2.241109 2 C dzz
# 53 -2.025379 2 C dxx 85 1.904083 3 C dyy
#
# Vector 106 Occ=0.000000D+00 E= 1.919496D+00
# MO Center= 5.1D-02, -1.1D-01, -2.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.372936 2 C s 72 1.620175 3 C s
# 43 -1.517050 2 C s 10 -1.435979 1 F s
# 176 -1.155745 7 H s 144 1.109282 5 O dyz
# 87 -1.088513 3 C dzz 70 0.975546 3 C py
# 40 0.845109 2 C px 115 -0.849283 4 O dyz
#
# Vector 107 Occ=0.000000D+00 E= 1.932791D+00
# MO Center= -1.4D-01, -8.5D-03, 1.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.103349 3 C pz 155 1.094083 6 F s
# 130 0.949393 5 O s 142 0.936465 5 O dxz
# 10 -0.868866 1 F s 113 -0.856036 4 O dxz
# 84 0.782694 3 C dxz 40 -0.765108 2 C px
# 86 -0.756820 3 C dyz 70 0.723769 3 C py
#
# Vector 108 Occ=0.000000D+00 E= 2.011810D+00
# MO Center= -7.2D-01, -6.8D-01, 5.2D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.137978 3 C s 130 -1.057508 5 O s
# 71 -0.861906 3 C pz 26 0.855693 1 F dxz
# 28 -0.853925 1 F dyz 186 -0.713602 8 H s
# 68 0.682255 3 C s 43 -0.612237 2 C s
# 97 0.560450 4 O s 187 0.507135 8 H s
#
# Vector 109 Occ=0.000000D+00 E= 2.033476D+00
# MO Center= -6.9D-02, 1.4D-01, 3.7D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.812959 2 C s 186 2.351569 8 H s
# 126 -2.219167 5 O s 68 -1.428079 3 C s
# 128 1.294570 5 O py 187 -1.105477 8 H s
# 71 -0.989069 3 C pz 192 0.817070 8 H px
# 83 -0.783848 3 C dxy 127 0.744013 5 O px
#
# Vector 110 Occ=0.000000D+00 E= 2.085752D+00
# MO Center= -1.2D-01, -1.7D-01, -1.7D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.094279 5 O s 186 -2.912603 8 H s
# 39 2.577401 2 C s 127 -1.628224 5 O px
# 128 -1.265238 5 O py 84 -1.231423 3 C dxz
# 14 -1.134785 1 F s 42 -1.105923 2 C pz
# 193 -1.079200 8 H py 70 1.015460 3 C py
#
# Vector 111 Occ=0.000000D+00 E= 2.124198D+00
# MO Center= -1.9D-01, -2.7D-01, -1.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.628855 8 H s 130 2.261290 5 O s
# 126 -2.174992 5 O s 39 -2.003395 2 C s
# 128 1.982782 5 O py 72 -1.722441 3 C s
# 71 1.626321 3 C pz 187 -1.619694 8 H s
# 193 1.201748 8 H py 127 1.177662 5 O px
#
# Vector 112 Occ=0.000000D+00 E= 2.197578D+00
# MO Center= -3.2D-01, 1.8D-01, 6.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.470514 5 O s 186 -2.278135 8 H s
# 68 -1.995897 3 C s 39 1.595561 2 C s
# 72 1.538160 3 C s 87 -1.175099 3 C dzz
# 43 -1.164466 2 C s 86 -1.043617 3 C dyz
# 57 1.033904 2 C dyz 42 -1.009499 2 C pz
#
# Vector 113 Occ=0.000000D+00 E= 2.203581D+00
# MO Center= -1.9D-01, -3.1D-02, 3.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 1.580036 8 H s 54 -1.297833 2 C dxy
# 130 1.168497 5 O s 41 -1.009939 2 C py
# 68 -0.971659 3 C s 187 -0.946181 8 H s
# 43 0.920437 2 C s 127 0.903235 5 O px
# 70 0.765298 3 C py 129 0.736505 5 O pz
#
# Vector 114 Occ=0.000000D+00 E= 2.283505D+00
# MO Center= 2.4D-01, 3.7D-02, -1.0D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.639900 5 O s 129 4.192043 5 O pz
# 71 3.743094 3 C pz 72 3.597013 3 C s
# 43 -3.134944 2 C s 39 -3.050463 2 C s
# 64 -2.779743 3 C s 87 -2.525484 3 C dzz
# 86 -1.935767 3 C dyz 101 -1.940693 4 O s
#
# Vector 115 Occ=0.000000D+00 E= 2.367893D+00
# MO Center= -1.0D-02, -2.9D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.548298 5 O s 186 -5.261074 8 H s
# 72 3.271682 3 C s 128 -3.232841 5 O py
# 43 -3.021566 2 C s 127 -2.473144 5 O px
# 141 1.750497 5 O dxy 85 -1.635771 3 C dyy
# 70 1.587847 3 C py 101 -1.568750 4 O s
#
# Vector 116 Occ=0.000000D+00 E= 2.441780D+00
# MO Center= -7.3D-02, 1.1D-01, 3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.518480 4 O s 55 2.268404 2 C dxz
# 70 -2.239946 3 C py 99 -2.116500 4 O py
# 41 -1.884495 2 C py 39 -1.842680 2 C s
# 176 -1.690798 7 H s 101 1.631729 4 O s
# 83 -1.571548 3 C dxy 86 -1.450984 3 C dyz
#
# Vector 117 Occ=0.000000D+00 E= 2.494141D+00
# MO Center= -3.8D-01, -3.6D-01, 6.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.665068 4 O s 54 2.636759 2 C dxy
# 68 -2.285387 3 C s 10 -1.787536 1 F s
# 41 -1.561122 2 C py 155 1.532132 6 F s
# 101 1.435541 4 O s 14 -1.407868 1 F s
# 42 -1.309112 2 C pz 159 1.253350 6 F s
#
# Vector 118 Occ=0.000000D+00 E= 2.544632D+00
# MO Center= 4.4D-01, 3.1D-01, -7.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.899305 3 C dyz 68 -2.506950 3 C s
# 84 2.488250 3 C dxz 186 -2.224616 8 H s
# 100 -1.597539 4 O pz 115 1.495977 4 O dyz
# 126 1.380875 5 O s 72 -1.354616 3 C s
# 187 1.263122 8 H s 97 1.245741 4 O s
#
# Vector 119 Occ=0.000000D+00 E= 2.559231D+00
# MO Center= 5.9D-01, 6.3D-01, -7.0D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 9.126075 4 O s 70 -3.845327 3 C py
# 43 -3.614371 2 C s 72 3.569402 3 C s
# 39 -3.482751 2 C s 99 -3.331731 4 O py
# 64 -3.083608 3 C s 69 -2.948448 3 C px
# 130 -2.942474 5 O s 98 -2.784534 4 O px
#
# Vector 120 Occ=0.000000D+00 E= 2.617922D+00
# MO Center= -1.5D-01, -2.4D-01, 1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.658041 4 O s 176 -1.846426 7 H s
# 39 1.481643 2 C s 83 -1.438755 3 C dxy
# 54 -1.306068 2 C dxy 155 -1.291192 6 F s
# 64 -1.263517 3 C s 68 -1.264282 3 C s
# 56 -1.229192 2 C dyy 99 -1.218631 4 O py
#
# Vector 121 Occ=0.000000D+00 E= 2.646220D+00
# MO Center= -3.1D-01, -3.4D-01, 3.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.109839 5 O s 43 2.644911 2 C s
# 40 -2.541867 2 C px 155 -2.369382 6 F s
# 57 2.116200 2 C dyz 10 -1.975901 1 F s
# 71 1.888771 3 C pz 129 1.878374 5 O pz
# 72 -1.504852 3 C s 14 -1.480596 1 F s
#
# Vector 122 Occ=0.000000D+00 E= 2.723264D+00
# MO Center= -2.3D-01, -3.3D-01, 5.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.816555 2 C s 126 4.841709 5 O s
# 70 2.694746 3 C py 176 -2.569592 7 H s
# 101 -2.091109 4 O s 87 -1.974434 3 C dzz
# 10 -1.850448 1 F s 72 1.672627 3 C s
# 57 -1.556234 2 C dyz 42 -1.491749 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 2.787421D+00
# MO Center= 2.3D-01, -2.2D-01, -3.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.201966 2 C s 39 -2.691800 2 C s
# 86 2.700015 3 C dyz 84 1.939512 3 C dxz
# 68 1.887514 3 C s 72 -1.878152 3 C s
# 176 1.853945 7 H s 35 1.494702 2 C s
# 145 -1.358004 5 O dzz 130 -1.350741 5 O s
#
# Vector 124 Occ=0.000000D+00 E= 2.828412D+00
# MO Center= 3.4D-01, -3.7D-01, 4.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 4.385979 7 H s 39 -3.712887 2 C s
# 126 -2.423452 5 O s 155 2.344334 6 F s
# 58 -1.801108 2 C dzz 35 -1.738437 2 C s
# 70 -1.563935 3 C py 101 1.505153 4 O s
# 85 1.288232 3 C dyy 182 -1.261563 7 H px
#
# Vector 125 Occ=0.000000D+00 E= 2.884144D+00
# MO Center= 3.1D-01, 1.4D-01, -5.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.385132 3 C px 71 1.058813 3 C pz
# 68 0.985833 3 C s 41 -0.940943 2 C py
# 66 -0.940494 3 C py 97 -0.939878 4 O s
# 61 -0.889737 3 C px 72 -0.859601 3 C s
# 42 0.819365 2 C pz 130 0.771251 5 O s
#
# Vector 126 Occ=0.000000D+00 E= 3.000615D+00
# MO Center= 2.4D-01, -4.7D-02, 1.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.193943 5 O s 97 3.398227 4 O s
# 68 -2.427781 3 C s 72 2.114349 3 C s
# 130 -1.875697 5 O s 83 -1.760498 3 C dxy
# 99 -1.449829 4 O py 155 1.436951 6 F s
# 43 -1.424604 2 C s 39 1.396789 2 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.120496D+00
# MO Center= 5.4D-01, 3.9D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -7.061245 5 O s 97 6.642769 4 O s
# 130 3.444428 5 O s 143 2.247793 5 O dyy
# 140 2.186722 5 O dxx 145 1.802302 5 O dzz
# 111 -1.753510 4 O dxx 68 -1.696533 3 C s
# 114 -1.691928 4 O dyy 70 -1.521990 3 C py
#
# Vector 128 Occ=0.000000D+00 E= 3.174064D+00
# MO Center= 9.2D-01, 9.1D-01, -4.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.340245 4 O s 72 4.058647 3 C s
# 39 -2.960775 2 C s 43 -2.864930 2 C s
# 101 -2.469945 4 O s 116 -2.354871 4 O dzz
# 114 -2.288879 4 O dyy 111 -2.274260 4 O dxx
# 130 -1.834841 5 O s 126 1.652743 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.264052D+00
# MO Center= 3.2D-01, 4.8D-02, 6.1D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.110536 3 C s 39 -1.520766 2 C s
# 155 -1.436944 6 F s 43 -1.313519 2 C s
# 86 -1.254475 3 C dyz 80 1.177361 3 C dyz
# 54 -1.125480 2 C dxy 72 1.106663 3 C s
# 38 0.989545 2 C pz 42 0.951196 2 C pz
#
# Vector 130 Occ=0.000000D+00 E= 3.302859D+00
# MO Center= 2.6D-01, 6.8D-02, 7.3D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.235430 2 C s 35 -1.773563 2 C s
# 176 1.711320 7 H s 159 -1.516464 6 F s
# 41 1.382915 2 C py 55 -1.350531 2 C dxz
# 10 1.329515 1 F s 56 -1.060086 2 C dyy
# 72 1.048732 3 C s 54 -1.038756 2 C dxy
#
# Vector 131 Occ=0.000000D+00 E= 3.339992D+00
# MO Center= 4.6D-01, 3.0D-01, -2.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 0.971777 2 C dxz 79 -0.928190 3 C dyy
# 76 0.830260 3 C dxx 82 -0.818013 3 C dxx
# 83 -0.678426 3 C dxy 10 -0.605171 1 F s
# 176 -0.576566 7 H s 126 -0.541955 5 O s
# 54 0.534989 2 C dxy 177 0.527993 7 H s
#
# Vector 132 Occ=0.000000D+00 E= 3.362569D+00
# MO Center= 8.2D-02, -2.1D-01, 3.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.079481 2 C s 68 -2.850895 3 C s
# 176 2.201031 7 H s 42 -2.082268 2 C pz
# 55 -1.889575 2 C dxz 54 1.618730 2 C dxy
# 71 -1.591986 3 C pz 35 -1.505163 2 C s
# 97 1.357475 4 O s 41 1.303636 2 C py
#
# Vector 133 Occ=0.000000D+00 E= 3.413680D+00
# MO Center= 1.8D-01, -8.7D-02, 2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.175884 5 O s 68 1.896767 3 C s
# 72 1.829132 3 C s 84 -1.593715 3 C dxz
# 64 -1.445754 3 C s 155 1.440249 6 F s
# 130 -1.423655 5 O s 87 -1.349014 3 C dzz
# 86 -1.330173 3 C dyz 58 -1.298894 2 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 3.457387D+00
# MO Center= 8.3D-02, -2.5D-01, 3.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 1.793723 7 H s 53 -1.637324 2 C dxx
# 41 1.614519 2 C py 40 -1.384543 2 C px
# 86 -1.364721 3 C dyz 126 1.289810 5 O s
# 39 1.180857 2 C s 84 1.110314 3 C dxz
# 35 -1.104579 2 C s 58 -1.087600 2 C dzz
#
# Vector 135 Occ=0.000000D+00 E= 3.484572D+00
# MO Center= 8.1D-02, -1.2D-01, 3.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.296262 5 O s 57 2.153161 2 C dyz
# 43 1.924646 2 C s 58 -1.796159 2 C dzz
# 85 1.716666 3 C dyy 64 1.697075 3 C s
# 40 -1.611254 2 C px 39 1.601377 2 C s
# 67 1.542949 3 C pz 83 1.491417 3 C dxy
#
# Vector 136 Occ=0.000000D+00 E= 3.534295D+00
# MO Center= 2.6D-01, 7.0D-02, -6.7D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.875446 3 C s 72 -2.271016 3 C s
# 43 2.204723 2 C s 35 -2.133217 2 C s
# 40 -1.978558 2 C px 176 1.948530 7 H s
# 71 1.841960 3 C pz 57 1.813921 2 C dyz
# 41 -1.746435 2 C py 86 -1.743291 3 C dyz
#
# Vector 137 Occ=0.000000D+00 E= 3.551529D+00
# MO Center= 1.9D-01, -2.2D-02, 6.1D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.471728 5 O s 97 -4.179750 4 O s
# 70 2.648821 3 C py 69 1.879429 3 C px
# 186 -1.837909 8 H s 71 1.810597 3 C pz
# 129 1.808941 5 O pz 39 1.638688 2 C s
# 176 -1.601378 7 H s 66 1.572892 3 C py
#
# Vector 138 Occ=0.000000D+00 E= 3.630411D+00
# MO Center= 1.9D-01, -1.1D-01, 1.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.640383 4 O s 176 -3.012945 7 H s
# 39 -2.676221 2 C s 155 2.573204 6 F s
# 126 -2.398282 5 O s 55 2.366007 2 C dxz
# 70 -2.027285 3 C py 68 -1.811223 3 C s
# 41 -1.782532 2 C py 36 1.677913 2 C px
#
# Vector 139 Occ=0.000000D+00 E= 3.695816D+00
# MO Center= 2.3D-01, 6.9D-03, -2.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.035016 2 C s 176 2.904280 7 H s
# 68 -2.779138 3 C s 43 -2.751142 2 C s
# 72 2.428807 3 C s 54 2.137023 2 C dxy
# 97 2.030783 4 O s 10 -1.989879 1 F s
# 42 -1.985500 2 C pz 35 -1.709732 2 C s
#
# Vector 140 Occ=0.000000D+00 E= 3.749846D+00
# MO Center= -2.5D-01, -6.4D-01, -1.6D+00, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 189 0.952511 8 H px 190 -0.761332 8 H py
# 192 -0.579989 8 H px 86 -0.475422 3 C dyz
# 53 -0.447117 2 C dxx 39 0.427146 2 C s
# 41 0.424694 2 C py 193 0.426181 8 H py
# 176 0.420826 7 H s 155 -0.418063 6 F s
#
# Vector 141 Occ=0.000000D+00 E= 3.841072D+00
# MO Center= 3.2D-01, 6.2D-02, 6.2D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.691358 1 F s 68 2.957548 3 C s
# 39 -2.048900 2 C s 155 -1.663315 6 F s
# 83 1.531294 3 C dxy 97 1.538289 4 O s
# 42 1.397434 2 C pz 126 -1.345269 5 O s
# 54 -1.189709 2 C dxy 77 -1.162984 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 3.964390D+00
# MO Center= -3.1D-01, -4.6D-01, 7.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.109340 6 F s 10 -4.542183 1 F s
# 14 1.770340 1 F s 37 -1.344278 2 C py
# 159 -1.247087 6 F s 29 1.234335 1 F dzz
# 174 -1.213758 6 F dzz 172 -1.188217 6 F dyy
# 169 -1.110835 6 F dxx 24 1.103938 1 F dxx
#
# Vector 143 Occ=0.000000D+00 E= 3.984328D+00
# MO Center= 4.9D-01, -7.7D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 -1.802733 6 F s 41 1.778901 2 C py
# 42 1.591287 2 C pz 14 1.555958 1 F s
# 126 -1.194627 5 O s 43 -1.085444 2 C s
# 72 1.045593 3 C s 180 1.012820 7 H py
# 183 -0.992338 7 H py 159 -0.785448 6 F s
#
# Vector 144 Occ=0.000000D+00 E= 4.030296D+00
# MO Center= 3.3D-01, -5.6D-01, 4.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.458968 1 F s 126 1.065795 5 O s
# 72 1.017783 3 C s 40 0.935904 2 C px
# 41 0.887662 2 C py 24 -0.870443 1 F dxx
# 71 0.838939 3 C pz 29 -0.808790 1 F dzz
# 97 -0.803354 4 O s 42 -0.768187 2 C pz
#
# Vector 145 Occ=0.000000D+00 E= 4.077510D+00
# MO Center= -4.0D-01, -4.2D-01, 4.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.336089 1 F s 155 5.325807 6 F s
# 39 -3.686162 2 C s 43 3.483519 2 C s
# 68 2.779179 3 C s 126 -2.303392 5 O s
# 72 -2.185237 3 C s 97 2.036802 4 O s
# 70 -1.863697 3 C py 69 -1.549538 3 C px
#
# Vector 146 Occ=0.000000D+00 E= 4.146328D+00
# MO Center= -2.1D-01, -4.9D-01, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.918428 2 C s 187 2.280502 8 H s
# 97 -2.002405 4 O s 130 -1.812112 5 O s
# 70 1.662394 3 C py 155 1.387113 6 F s
# 69 1.130482 3 C px 14 -1.122004 1 F s
# 42 -1.126980 2 C pz 128 -1.042185 5 O py
#
# Vector 147 Occ=0.000000D+00 E= 4.204246D+00
# MO Center= -6.7D-02, -5.5D-01, -8.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.753122 2 C s 68 -2.931308 3 C s
# 97 -2.620974 4 O s 10 -2.518472 1 F s
# 42 -2.523670 2 C pz 70 2.133232 3 C py
# 126 2.082744 5 O s 155 -1.620820 6 F s
# 14 -1.607406 1 F s 69 1.546814 3 C px
#
# Vector 148 Occ=0.000000D+00 E= 4.296583D+00
# MO Center= -5.6D-01, -7.1D-01, 4.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.772284 2 C s 68 -2.755231 3 C s
# 14 -2.269683 1 F s 155 -1.969905 6 F s
# 10 1.802620 1 F s 43 1.636094 2 C s
# 72 -1.622418 3 C s 37 -1.591101 2 C py
# 27 -1.191904 1 F dyy 87 1.015980 3 C dzz
#
# Vector 149 Occ=0.000000D+00 E= 4.313620D+00
# MO Center= -2.0D-01, -2.9D-02, 3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.146338 2 C s 72 -2.149271 3 C s
# 155 2.121368 6 F s 97 2.061681 4 O s
# 68 -1.685669 3 C s 159 -1.574952 6 F s
# 10 1.453824 1 F s 38 1.371166 2 C pz
# 36 -1.179870 2 C px 70 -1.161695 3 C py
#
# Vector 150 Occ=0.000000D+00 E= 4.853370D+00
# MO Center= 3.3D-01, -6.5D-01, 1.0D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.209792 2 C s 72 -1.883819 3 C s
# 177 -1.267760 7 H s 36 -1.004508 2 C px
# 49 -1.004722 2 C dxz 58 0.860164 2 C dzz
# 179 -0.850637 7 H px 38 -0.797314 2 C pz
# 35 0.758771 2 C s 181 -0.754580 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 4.955671D+00
# MO Center= 3.6D-01, 1.4D-01, -1.6D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.165817 5 O px 119 -0.946845 5 O px
# 124 -0.917568 5 O py 127 -0.778984 5 O px
# 120 0.744610 5 O py 128 0.625945 5 O py
# 176 0.373836 7 H s 94 -0.358701 4 O px
# 131 0.355856 5 O px 43 -0.351759 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 5.021354D+00
# MO Center= 1.1D+00, 1.2D+00, -3.2D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.208640 4 O px 90 -0.974959 4 O px
# 95 -0.899917 4 O py 98 -0.831288 4 O px
# 91 0.722526 4 O py 99 0.579402 4 O py
# 102 0.440207 4 O px 73 -0.432795 3 C px
# 123 0.390537 5 O px 127 -0.345824 5 O px
#
# Vector 153 Occ=0.000000D+00 E= 5.169521D+00
# MO Center= 1.2D+00, 1.3D+00, -2.3D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.945977 3 C pz 126 1.751744 5 O s
# 96 1.620032 4 O pz 92 -1.227903 4 O pz
# 39 -1.090178 2 C s 130 1.004546 5 O s
# 100 -0.956248 4 O pz 72 -0.855475 3 C s
# 86 -0.838415 3 C dyz 129 0.658109 5 O pz
#
# Vector 154 Occ=0.000000D+00 E= 5.558259D+00
# MO Center= 2.6D-01, 9.7D-03, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.595201 5 O pz 68 1.348423 3 C s
# 72 -1.237975 3 C s 64 -1.194773 3 C s
# 186 -1.099645 8 H s 121 -1.067258 5 O pz
# 86 -1.027325 3 C dyz 87 -0.923689 3 C dzz
# 43 0.918363 2 C s 67 0.846786 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.948886D+00
# MO Center= 4.5D-01, 2.7D-01, -1.1D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.777316 3 C s 64 -1.496435 3 C s
# 124 1.228000 5 O py 186 1.094706 8 H s
# 86 -0.989346 3 C dyz 141 -0.961034 5 O dxy
# 123 0.952574 5 O px 95 -0.946609 4 O py
# 39 0.836503 2 C s 84 -0.747052 3 C dxz
#
# Vector 156 Occ=0.000000D+00 E= 6.288599D+00
# MO Center= -8.1D-01, -9.3D-01, 4.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.190647 2 C s 43 1.458889 2 C s
# 7 -1.103812 1 F px 3 0.896340 1 F px
# 159 -0.816375 6 F s 11 0.739009 1 F px
# 8 0.723318 1 F py 153 -0.679473 6 F py
# 44 0.615638 2 C px 40 -0.603824 2 C px
#
# Vector 157 Occ=0.000000D+00 E= 6.305380D+00
# MO Center= 1.1D-01, 1.8D-01, -3.6D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.550887 3 C py 95 1.236597 4 O py
# 83 1.161406 3 C dxy 65 1.124994 3 C px
# 64 1.056625 3 C s 67 1.061087 3 C pz
# 85 1.011957 3 C dyy 39 0.980608 2 C s
# 112 -0.985210 4 O dxy 68 -0.937225 3 C s
#
# Vector 158 Occ=0.000000D+00 E= 6.337498D+00
# MO Center= -5.8D-01, 2.5D-01, 9.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.725558 2 C s 43 1.461193 2 C s
# 14 -1.187693 1 F s 72 -1.186070 3 C s
# 68 -1.097010 3 C s 152 -1.084476 6 F px
# 66 -0.917971 3 C py 148 0.875664 6 F px
# 42 -0.843268 2 C pz 83 -0.710243 3 C dxy
#
# Vector 159 Occ=0.000000D+00 E= 6.343032D+00
# MO Center= -8.0D-01, 8.0D-02, 1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.127191 2 C s 154 -1.000849 6 F pz
# 153 0.972087 6 F py 150 0.794809 6 F pz
# 149 -0.781036 6 F py 158 0.774782 6 F pz
# 178 -0.722994 7 H s 126 0.689319 5 O s
# 43 0.646217 2 C s 70 0.644849 3 C py
#
# Vector 160 Occ=0.000000D+00 E= 6.398460D+00
# MO Center= -5.8D-01, -1.0D+00, 1.9D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -1.530767 3 C s 9 1.401983 1 F pz
# 43 1.110450 2 C s 5 -1.103833 1 F pz
# 13 -0.955258 1 F pz 97 0.957173 4 O s
# 83 -0.758841 3 C dxy 66 -0.740513 3 C py
# 187 0.710252 8 H s 64 -0.682980 3 C s
#
# Vector 161 Occ=0.000000D+00 E= 6.540800D+00
# MO Center= -7.1D-01, -4.0D-01, 7.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.358166 2 C s 43 1.973294 2 C s
# 97 -1.646816 4 O s 68 -1.463261 3 C s
# 70 1.421205 3 C py 69 1.135413 3 C px
# 14 -1.091586 1 F s 72 -1.020017 3 C s
# 35 -0.917789 2 C s 10 -0.890573 1 F s
#
# Vector 162 Occ=0.000000D+00 E= 6.711319D+00
# MO Center= -5.3D-01, -4.0D-01, 4.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.926964 1 F py 83 0.858141 3 C dxy
# 97 -0.780093 4 O s 4 -0.693359 1 F py
# 154 0.627770 6 F pz 153 0.623622 6 F py
# 37 0.618405 2 C py 72 -0.600046 3 C s
# 39 0.559325 2 C s 64 0.560375 3 C s
#
# Vector 163 Occ=0.000000D+00 E= 6.743782D+00
# MO Center= 9.7D-01, 1.0D+00, -5.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 107 1.278706 4 O dxz 109 -1.018609 4 O dyz
# 136 0.640273 5 O dxz 113 -0.636145 4 O dxz
# 115 0.511492 4 O dyz 138 -0.424898 5 O dyz
# 142 -0.334567 5 O dxz 134 0.303786 5 O dxx
# 137 -0.304692 5 O dyy 155 0.293348 6 F s
#
# Vector 164 Occ=0.000000D+00 E= 6.814017D+00
# MO Center= 4.4D-01, 2.5D-01, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.843788 5 O dxz 134 -0.710361 5 O dxx
# 137 0.694837 5 O dyy 138 -0.694869 5 O dyz
# 142 -0.485401 5 O dxz 143 -0.420801 5 O dyy
# 140 0.414324 5 O dxx 144 0.409853 5 O dyz
# 105 -0.400067 4 O dxx 108 0.369284 4 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.843089D+00
# MO Center= 1.2D+00, 1.3D+00, -2.3D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.230153 2 C s 110 0.993444 4 O dzz
# 130 -0.704462 5 O s 106 0.675419 4 O dxy
# 105 -0.605554 4 O dxx 126 -0.562910 5 O s
# 97 0.549569 4 O s 70 -0.523192 3 C py
# 116 -0.507819 4 O dzz 71 -0.484059 3 C pz
#
# Vector 166 Occ=0.000000D+00 E= 6.953342D+00
# MO Center= 5.2D-01, 3.8D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.958771 5 O dxz 138 -0.820034 5 O dyz
# 107 -0.751218 4 O dxz 142 -0.684843 5 O dxz
# 109 0.677697 4 O dyz 84 -0.628942 3 C dxz
# 137 -0.593208 5 O dyy 144 0.573956 5 O dyz
# 134 0.507722 5 O dxx 113 0.486776 4 O dxz
#
# Vector 167 Occ=0.000000D+00 E= 7.062056D+00
# MO Center= 1.0D+00, 1.1D+00, -4.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.874324 4 O dyy 105 0.841651 4 O dxx
# 114 0.661559 4 O dyy 111 -0.657952 4 O dxx
# 85 0.577957 3 C dyy 138 -0.568356 5 O dyz
# 136 0.522989 5 O dxz 106 0.507975 4 O dxy
# 55 0.470019 2 C dxz 98 0.458683 4 O px
#
# Vector 168 Occ=0.000000D+00 E= 7.145436D+00
# MO Center= 7.8D-01, 7.7D-01, -6.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 1.597978 4 O s 83 -1.267042 3 C dxy
# 109 -1.208091 4 O dyz 85 -1.160373 3 C dyy
# 115 1.025559 4 O dyz 107 -0.949545 4 O dxz
# 82 -0.890077 3 C dxx 138 0.829316 5 O dyz
# 39 -0.796814 2 C s 113 0.799776 4 O dxz
#
# Vector 169 Occ=0.000000D+00 E= 7.189733D+00
# MO Center= 5.4D-01, 4.0D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.459722 5 O s 97 -2.492807 4 O s
# 70 1.837464 3 C py 129 1.575335 5 O pz
# 69 1.354486 3 C px 71 1.339606 3 C pz
# 101 -1.252964 4 O s 186 -1.257724 8 H s
# 39 1.230968 2 C s 64 -1.133151 3 C s
#
# Vector 170 Occ=0.000000D+00 E= 7.258215D+00
# MO Center= 9.2D-01, 9.2D-01, -6.6D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.845694 4 O s 126 3.465438 5 O s
# 72 2.336572 3 C s 43 -2.106667 2 C s
# 87 -1.846854 3 C dzz 85 -1.707185 3 C dyy
# 68 1.654137 3 C s 99 -1.569615 4 O py
# 130 -1.561925 5 O s 186 -1.487847 8 H s
#
# Vector 171 Occ=0.000000D+00 E= 7.335662D+00
# MO Center= 4.9D-01, 3.2D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.038567 2 C s 97 -1.896650 4 O s
# 87 1.652487 3 C dzz 128 -1.413804 5 O py
# 126 -1.357817 5 O s 144 -1.336860 5 O dyz
# 138 1.222192 5 O dyz 186 -1.178418 8 H s
# 35 -1.133694 2 C s 68 -1.125110 3 C s
#
# Vector 172 Occ=0.000000D+00 E= 7.449865D+00
# MO Center= 4.8D-01, 3.0D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.765985 3 C dyz 186 -1.511784 8 H s
# 126 1.382630 5 O s 84 1.326677 3 C dxz
# 135 -1.316417 5 O dxy 141 1.288139 5 O dxy
# 145 -0.892357 5 O dzz 115 0.832664 4 O dyz
# 128 -0.723297 5 O py 109 -0.708789 4 O dyz
#
# Vector 173 Occ=0.000000D+00 E= 8.681012D+00
# MO Center= -9.4D-02, -4.3D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.962667 2 C s 35 5.446463 2 C s
# 47 -3.152004 2 C dxx 50 -3.138423 2 C dyy
# 52 -3.151246 2 C dzz 53 -3.107467 2 C dxx
# 58 -3.086985 2 C dzz 56 -3.057488 2 C dyy
# 31 -1.784482 2 C s 68 -1.671587 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 8.791554D+00
# MO Center= 5.4D-01, 4.4D-01, -3.9D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.717046 3 C s 64 5.754246 3 C s
# 79 -3.095858 3 C dyy 76 -3.072788 3 C dxx
# 81 -3.055054 3 C dzz 82 -2.837223 3 C dxx
# 85 -2.841843 3 C dyy 87 -2.757731 3 C dzz
# 60 -1.736503 3 C s 101 -1.461852 4 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.012508D+00
# MO Center= -8.5D-01, -6.5D-01, 7.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.866993 1 F dxz 22 -0.649924 1 F dyz
# 165 -0.606017 6 F dxz 168 -0.532188 6 F dzz
# 21 0.500696 1 F dyy 166 0.494217 6 F dyy
# 19 -0.440201 1 F dxy 164 0.438876 6 F dxy
# 97 -0.433441 4 O s 26 -0.416409 1 F dxz
#
# Vector 176 Occ=0.000000D+00 E= 9.058762D+00
# MO Center= -8.6D-01, -3.6D-01, 9.0D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.937194 6 F dyz 163 0.556254 6 F dxx
# 20 0.550677 1 F dxz 22 -0.538667 1 F dyz
# 165 0.505468 6 F dxz 23 0.469207 1 F dzz
# 18 -0.462162 1 F dxx 173 -0.449136 6 F dyz
# 166 -0.410976 6 F dyy 164 0.405581 6 F dxy
#
# Vector 177 Occ=0.000000D+00 E= 9.106535D+00
# MO Center= -8.6D-01, -3.5D-01, 9.2D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 -0.972515 6 F dxy 20 0.884781 1 F dxz
# 68 0.769094 3 C s 39 -0.742509 2 C s
# 167 -0.654578 6 F dyz 176 -0.632497 7 H s
# 57 -0.572733 2 C dyz 97 0.511730 4 O s
# 168 0.513535 6 F dzz 126 -0.505357 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 9.135100D+00
# MO Center= -8.2D-01, -8.0D-01, 5.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.912536 3 C s 165 0.860787 6 F dxz
# 18 0.691827 1 F dxx 20 0.691479 1 F dxz
# 167 0.666837 6 F dyz 23 -0.633444 1 F dzz
# 19 -0.493674 1 F dxy 176 -0.477551 7 H s
# 171 -0.459427 6 F dxz 24 -0.386214 1 F dxx
#
# Vector 179 Occ=0.000000D+00 E= 9.148035D+00
# MO Center= -8.5D-01, -5.9D-01, 7.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 -0.880767 1 F dyz 19 0.847144 1 F dxy
# 163 -0.663840 6 F dxx 166 0.535410 6 F dyy
# 72 -0.521158 3 C s 68 -0.513293 3 C s
# 43 0.493101 2 C s 167 0.493637 6 F dyz
# 25 -0.466027 1 F dxy 28 0.450111 1 F dyz
#
# Vector 180 Occ=0.000000D+00 E= 9.308355D+00
# MO Center= -8.4D-01, -4.6D-01, 8.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.060869 2 C s 68 -0.877071 3 C s
# 97 -0.711974 4 O s 168 0.704589 6 F dzz
# 22 -0.629797 1 F dyz 21 0.585177 1 F dyy
# 42 -0.566584 2 C pz 64 -0.553214 3 C s
# 166 -0.542816 6 F dyy 164 0.523895 6 F dxy
#
# Vector 181 Occ=0.000000D+00 E= 9.385671D+00
# MO Center= -8.4D-01, -5.5D-01, 7.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 -0.946731 6 F dxz 20 0.910776 1 F dxz
# 164 0.720634 6 F dxy 97 -0.684595 4 O s
# 56 0.630085 2 C dyy 171 0.624240 6 F dxz
# 126 0.598629 5 O s 26 -0.595213 1 F dxz
# 58 -0.584873 2 C dzz 21 -0.533593 1 F dyy
#
# Vector 182 Occ=0.000000D+00 E= 9.511644D+00
# MO Center= -8.3D-01, -5.2D-01, 7.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.952660 2 C s 58 -0.900096 2 C dzz
# 19 -0.854503 1 F dxy 167 0.760793 6 F dyz
# 22 0.725301 1 F dyz 64 0.692425 3 C s
# 56 -0.620764 2 C dyy 25 0.597551 1 F dxy
# 163 -0.588121 6 F dxx 173 -0.565509 6 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.741976D+00
# MO Center= -8.6D-01, -4.6D-01, 8.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 -1.724497 6 F s 10 1.577312 1 F s
# 68 1.012831 3 C s 164 -0.984850 6 F dxy
# 19 -0.978807 1 F dxy 41 0.961168 2 C py
# 37 0.906817 2 C py 165 -0.885276 6 F dxz
# 170 0.868306 6 F dxy 25 0.857313 1 F dxy
#
# Vector 184 Occ=0.000000D+00 E= 9.749800D+00
# MO Center= -8.3D-01, -6.0D-01, 7.3D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.059688 2 C s 10 1.930063 1 F s
# 155 1.762789 6 F s 53 -1.384752 2 C dxx
# 56 -1.365419 2 C dyy 43 -1.218579 2 C s
# 58 -1.218999 2 C dzz 19 -0.971402 1 F dxy
# 126 -0.881261 5 O s 12 0.867824 1 F py
#
# Vector 185 Occ=0.000000D+00 E= 1.757722D+01
# MO Center= 5.3D-01, 3.7D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.807439 5 O s 126 4.663386 5 O s
# 93 3.927540 4 O s 97 3.079616 4 O s
# 134 -2.859693 5 O dxx 137 -2.853337 5 O dyy
# 139 -2.865311 5 O dzz 72 2.538720 3 C s
# 145 -2.285640 5 O dzz 140 -2.257139 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.777858D+01
# MO Center= 1.0D+00, 1.0D+00, -5.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.560595 4 O s 97 6.268935 4 O s
# 122 -3.803332 5 O s 126 -3.734026 5 O s
# 105 -2.869136 4 O dxx 108 -2.871876 4 O dyy
# 110 -2.866345 4 O dzz 116 -2.433923 4 O dzz
# 111 -2.398811 4 O dxx 114 -2.358675 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.288228D+01
# MO Center= -8.7D-01, -3.7D-01, 9.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.539395 6 F s 6 -5.389237 1 F s
# 155 4.193855 6 F s 10 -3.404508 1 F s
# 163 -2.592639 6 F dxx 166 -2.599151 6 F dyy
# 168 -2.592310 6 F dzz 18 2.131332 1 F dxx
# 21 2.135362 1 F dyy 23 2.140533 1 F dzz
#
# Vector 188 Occ=0.000000D+00 E= 2.309597D+01
# MO Center= -8.6D-01, -7.2D-01, 6.6D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.507880 1 F s 151 5.359072 6 F s
# 10 4.639227 1 F s 155 3.822527 6 F s
# 43 3.591199 2 C s 18 -2.610938 1 F dxx
# 21 -2.603204 1 F dyy 23 -2.605263 1 F dzz
# 72 -2.227514 3 C s 27 -2.180813 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.529953D+01
# MO Center= 3.1D-01, 9.3D-02, 8.6D-03, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.621637 3 C s 39 7.465907 2 C s
# 64 4.519407 3 C s 60 -3.534049 3 C s
# 35 3.373606 2 C s 31 -2.884266 2 C s
# 82 -2.323319 3 C dxx 87 -2.266066 3 C dzz
# 85 -2.205927 3 C dyy 76 -2.165421 3 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 3.571529D+01
# MO Center= 1.8D-01, -8.1D-02, 2.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.650623 2 C s 68 -8.367389 3 C s
# 31 -3.573980 2 C s 35 3.244350 2 C s
# 53 -2.983968 2 C dxx 58 -2.991634 2 C dzz
# 56 -2.974218 2 C dyy 60 2.898423 3 C s
# 64 -2.707321 3 C s 87 2.420540 3 C dzz
#
# Vector 191 Occ=0.000000D+00 E= 6.680036D+01
# MO Center= 6.0D-01, 4.7D-01, -1.2D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.456490 5 O s 126 4.226274 5 O s
# 97 3.543307 4 O s 118 -3.537103 5 O s
# 93 3.046274 4 O s 72 2.845447 3 C s
# 89 -2.474273 4 O s 117 2.218622 5 O s
# 130 -2.123701 5 O s 145 -1.952671 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.731346D+01
# MO Center= 9.3D-01, 9.3D-01, -6.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.047946 4 O s 93 4.237870 4 O s
# 126 -4.185663 5 O s 89 -3.569722 4 O s
# 122 -2.980569 5 O s 118 2.502514 5 O s
# 88 2.225213 4 O s 116 -2.113761 4 O dzz
# 111 -2.093604 4 O dxx 114 -2.061208 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.478899D+01
# MO Center= -8.7D-01, -3.5D-01, 9.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.042068 6 F s 155 3.590758 6 F s
# 6 -3.256948 1 F s 147 -3.259120 6 F s
# 10 -2.840138 1 F s 2 2.621623 1 F s
# 146 2.146005 6 F s 1 -1.726147 1 F s
# 169 -1.635641 6 F dxx 174 -1.640605 6 F dzz
#
# Vector 194 Occ=0.000000D+00 E= 8.549713D+01
# MO Center= -8.6D-01, -7.4D-01, 6.5D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.089520 1 F s 10 4.081567 1 F s
# 43 3.337322 2 C s 2 -3.299138 1 F s
# 151 3.292457 6 F s 155 3.294355 6 F s
# 147 -2.653943 6 F s 1 2.154470 1 F s
# 72 -2.082831 3 C s 146 1.733281 6 F s
#
#
# center of mass
# --------------
# x = -0.04513575 y = 0.00171461 z = 0.04509673
#
# moments of inertia (a.u.)
# ------------------
# 625.328772375813 -165.781556800712 141.931562866548
# -165.781556800712 556.373823963411 16.268134414141
# 141.931562866548 16.268134414141 484.906441705130
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.217909 -0.014165 -0.014165 -0.189579
# 1 0 1 0 -1.109789 -0.372943 -0.372943 -0.363903
# 1 0 0 1 0.009721 -0.165272 -0.165272 0.340265
#
# 2 2 0 0 -26.074384 -64.277816 -64.277816 102.481247
# 2 1 1 0 -2.720857 -41.728619 -41.728619 80.736381
# 2 1 0 1 2.636909 34.322577 34.322577 -66.008244
# 2 0 2 0 -26.495334 -81.615947 -81.615947 136.736560
# 2 0 1 1 0.666707 4.571767 4.571767 -8.476826
# 2 0 0 2 -24.271715 -101.551488 -101.551488 178.831260
#
# Line search:
# step= 1.00 grad=-7.7D-04 hess= 4.2D-04 energy= -427.701885 mode=accept
# new step= 1.00 predicted energy= -427.701885
# 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 F 9.0000 -0.82050504 -1.44742544 0.14743436
# 2 C 6.0000 -0.07646007 -0.41807262 0.68078885
# 3 C 6.0000 0.54756684 0.42808514 -0.44142160
# 4 O 8.0000 1.23994824 1.36322377 -0.17762529
# 5 O 8.0000 0.28316668 0.02671509 -1.69534326
# 6 F 9.0000 -0.89970799 0.35920265 1.41799530
# 7 H 1.0000 0.68979149 -0.84936233 1.32348057
# 8 H 1.0000 -0.31975515 -0.72878793 -1.68474227
#
# Atomic Mass
# -----------
#
# F 18.998400
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 249.1387612086
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.1895791016 -0.3639032473 0.3402647254
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 145.7
# Time prior to 1st pass: 145.7
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.7018853324 -6.77D+02 2.68D-06 1.89D-07 149.6
# d= 0,ls=0.0,diis 2 -427.7018852924 4.00D-08 1.72D-06 6.57D-07 153.6
#
#
# Total DFT energy = -427.701885292382
# One electron energy = -1083.811647731672
# Coulomb energy = 456.680251557805
# Exchange-Corr. energy = -49.709250327137
# Nuclear repulsion energy = 249.138761208623
#
# Numeric. integr. density = 47.999997392653
#
# Total iterative time = 7.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474260D+01
# MO Center= -8.2D-01, -1.4D+00, 1.5D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548710 1 F s 2 0.466964 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473429D+01
# MO Center= -9.0D-01, 3.6D-01, 1.4D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548704 6 F s 147 0.466992 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921451D+01
# MO Center= 2.8D-01, 2.7D-02, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552669 5 O s 118 0.463398 5 O s
# 126 0.032527 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.915583D+01
# MO Center= 1.2D+00, 1.4D+00, -1.8D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552652 4 O s 89 0.463407 4 O s
# 97 0.038667 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038388D+01
# MO Center= -7.7D-02, -4.2D-01, 6.8D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565410 2 C s 31 0.453250 2 C s
# 39 0.083737 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.034766D+01
# MO Center= 5.5D-01, 4.3D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565223 3 C s 60 0.453204 3 C s
# 68 0.078894 3 C s 64 0.027247 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.301782D+00
# MO Center= -7.3D-01, -5.6D-01, 7.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.388964 1 F s 151 0.367827 6 F s
# 10 0.293457 1 F s 155 0.268151 6 F s
# 35 0.160807 2 C s 2 -0.130192 1 F s
# 147 -0.122723 6 F s 1 -0.084782 1 F s
# 146 -0.079894 6 F s 31 -0.067175 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.245155D+00
# MO Center= -7.7D-01, -4.9D-01, 7.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -0.426916 6 F s 6 0.407464 1 F s
# 155 -0.286876 6 F s 10 0.281651 1 F s
# 147 0.140257 6 F s 2 -0.134248 1 F s
# 146 0.091255 6 F s 1 -0.087336 1 F s
# 37 -0.067572 2 C py 33 -0.051627 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.145676D+00
# MO Center= 4.9D-01, 3.3D-01, -1.0D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.414375 5 O s 93 0.255226 4 O s
# 126 0.245890 5 O s 64 0.231570 3 C s
# 118 -0.138714 5 O s 97 0.135132 4 O s
# 68 0.100290 3 C s 60 -0.098104 3 C s
# 117 -0.089981 5 O s 89 -0.086545 4 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.069826D+00
# MO Center= 7.5D-01, 6.9D-01, -6.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.412155 4 O s 122 -0.320800 5 O s
# 97 0.271051 4 O s 126 -0.193196 5 O s
# 89 -0.140893 4 O s 118 0.107031 5 O s
# 64 0.099297 3 C s 66 0.096154 3 C py
# 88 -0.091527 4 O s 62 0.083202 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.771225D-01
# MO Center= -8.4D-02, -3.0D-01, 4.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.431671 2 C s 64 0.179345 3 C s
# 151 -0.168078 6 F s 6 -0.163979 1 F s
# 155 -0.152640 6 F s 10 -0.150539 1 F s
# 31 -0.139148 2 C s 43 -0.119715 2 C s
# 93 -0.115801 4 O s 30 -0.091640 2 C s
#
# Vector 12 Occ=2.000000D+00 E=-6.619741D-01
# MO Center= 1.9D-01, -2.8D-03, -1.0D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.269014 3 C s 125 0.187192 5 O pz
# 124 0.182561 5 O py 93 -0.143969 4 O s
# 186 -0.144672 8 H s 97 -0.135738 4 O s
# 123 0.135773 5 O px 121 0.127360 5 O pz
# 185 -0.127823 8 H s 129 0.126224 5 O pz
#
# Vector 13 Occ=2.000000D+00 E=-6.298861D-01
# MO Center= -1.7D-01, -3.0D-01, 6.0D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.182673 1 F pz 13 0.152352 1 F pz
# 153 -0.149618 6 F py 67 -0.147122 3 C pz
# 38 0.143665 2 C pz 37 -0.137257 2 C py
# 5 0.127065 1 F pz 64 -0.118478 3 C s
# 157 -0.118189 6 F py 124 0.114986 5 O py
#
# Vector 14 Occ=2.000000D+00 E=-6.000576D-01
# MO Center= -3.0D-01, -4.4D-01, 8.3D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.220378 2 C px 154 0.207958 6 F pz
# 8 -0.183875 1 F py 158 0.166678 6 F pz
# 12 -0.154423 1 F py 39 0.153688 2 C s
# 32 0.149803 2 C px 150 0.144237 6 F pz
# 43 0.128393 2 C s 176 0.129006 7 H s
#
# Vector 15 Occ=2.000000D+00 E=-5.936162D-01
# MO Center= -7.1D-01, -5.4D-01, 6.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.219683 6 F px 8 -0.201422 1 F py
# 7 -0.189318 1 F px 156 0.166357 6 F px
# 37 0.165282 2 C py 12 -0.152751 1 F py
# 148 0.151512 6 F px 38 0.149605 2 C pz
# 11 -0.146446 1 F px 4 -0.139125 1 F py
#
# Vector 16 Occ=2.000000D+00 E=-4.965004D-01
# MO Center= 5.9D-01, 6.2D-01, -1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.254550 4 O s 93 0.223553 4 O s
# 95 0.206697 4 O py 9 -0.183080 1 F pz
# 94 0.166649 4 O px 13 -0.158556 1 F pz
# 91 0.148690 4 O py 64 -0.137624 3 C s
# 99 0.135465 4 O py 125 0.133100 5 O pz
#
# Vector 17 Occ=2.000000D+00 E=-4.890336D-01
# MO Center= -1.6D-01, 8.2D-02, 4.5D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.209915 6 F py 7 0.183217 1 F px
# 157 0.176261 6 F py 11 0.153011 1 F px
# 124 0.150148 5 O py 149 0.146334 6 F py
# 3 0.127018 1 F px 65 -0.121235 3 C px
# 128 0.120509 5 O py 95 0.111049 4 O py
#
# Vector 18 Occ=2.000000D+00 E=-4.732170D-01
# MO Center= 9.8D-02, 2.1D-01, -4.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.228941 5 O px 154 -0.202116 6 F pz
# 127 0.185981 5 O px 158 -0.177344 6 F pz
# 119 0.156794 5 O px 65 0.152304 3 C px
# 150 -0.140325 6 F pz 94 0.124932 4 O px
# 125 -0.118815 5 O pz 126 0.111461 5 O s
#
# Vector 19 Occ=2.000000D+00 E=-4.711526D-01
# MO Center= -2.2D-01, -2.7D-01, 2.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.258721 1 F pz 13 0.229789 1 F pz
# 5 0.181756 1 F pz 152 -0.147943 6 F px
# 8 -0.137683 1 F py 97 0.134441 4 O s
# 7 -0.129459 1 F px 12 -0.125173 1 F py
# 95 0.125648 4 O py 156 -0.124299 6 F px
#
# Vector 20 Occ=2.000000D+00 E=-4.558986D-01
# MO Center= -5.3D-01, -6.1D-01, 2.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.245365 1 F px 8 -0.235835 1 F py
# 11 0.223474 1 F px 12 -0.204933 1 F py
# 153 -0.181410 6 F py 3 0.172141 1 F px
# 4 -0.164284 1 F py 157 -0.158082 6 F py
# 154 -0.134033 6 F pz 149 -0.125603 6 F py
#
# Vector 21 Occ=2.000000D+00 E=-4.378643D-01
# MO Center= -3.4D-01, -1.4D-01, 2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.256821 6 F px 156 0.228312 6 F px
# 9 0.210470 1 F pz 13 0.187148 1 F pz
# 148 0.178922 6 F px 124 -0.161391 5 O py
# 5 0.146639 1 F pz 125 0.139577 5 O pz
# 126 -0.124176 5 O s 128 -0.119335 5 O py
#
# Vector 22 Occ=2.000000D+00 E=-4.041314D-01
# MO Center= 6.0D-02, 9.8D-02, 2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.187243 6 F pz 96 0.179899 4 O pz
# 153 -0.170729 6 F py 158 0.167283 6 F pz
# 157 -0.153635 6 F py 176 -0.153737 7 H s
# 100 0.150134 4 O pz 126 0.138721 5 O s
# 150 0.131282 6 F pz 67 0.124556 3 C pz
#
# Vector 23 Occ=2.000000D+00 E=-3.620505D-01
# MO Center= 7.1D-01, 6.3D-01, -8.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 -0.249295 5 O px 94 0.243256 4 O px
# 127 -0.222834 5 O px 98 0.201579 4 O px
# 124 0.196383 5 O py 95 -0.181347 4 O py
# 128 0.177590 5 O py 119 -0.169910 5 O px
# 90 0.165259 4 O px 99 -0.151028 4 O py
#
# Vector 24 Occ=2.000000D+00 E=-3.181272D-01
# MO Center= 8.5D-01, 8.7D-01, -1.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.359050 4 O pz 100 0.314749 4 O pz
# 92 0.248116 4 O pz 125 0.141648 5 O pz
# 38 0.119084 2 C pz 86 0.112440 3 C dyz
# 129 0.100582 5 O pz 35 -0.100021 2 C s
# 121 0.096997 5 O pz 95 -0.089398 4 O py
#
# Vector 25 Occ=0.000000D+00 E=-5.241553D-02
# MO Center= 4.8D-01, 3.8D-01, -8.7D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.630283 2 C s 178 -0.529394 7 H s
# 69 0.417580 3 C px 177 -0.314784 7 H s
# 44 0.298286 2 C px 65 0.270947 3 C px
# 70 -0.231630 3 C py 98 -0.221111 4 O px
# 40 0.205911 2 C px 94 -0.195561 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.091669D-02
# MO Center= -1.2D-01, -1.2D+00, -1.1D+00, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.218438 2 C s 188 -1.100897 8 H s
# 178 -1.041029 7 H s 44 0.393061 2 C px
# 75 -0.272636 3 C pz 72 -0.230096 3 C s
# 46 0.226616 2 C pz 73 -0.212660 3 C px
# 126 0.211406 5 O s 187 -0.210125 8 H s
#
# Vector 27 Occ=0.000000D+00 E= 4.907595D-03
# MO Center= 9.7D-01, -1.3D+00, 9.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.140263 2 C s 178 -2.980284 7 H s
# 188 1.117918 8 H s 72 -1.069605 3 C s
# 44 0.594568 2 C px 39 0.521241 2 C s
# 177 -0.482398 7 H s 46 0.378118 2 C pz
# 187 0.311095 8 H s 14 -0.304180 1 F s
#
# Vector 28 Occ=0.000000D+00 E= 3.215848D-02
# MO Center= 5.0D-01, 4.1D-02, 1.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.157687 2 C s 45 1.496896 2 C py
# 72 -1.460779 3 C s 101 -1.341407 4 O s
# 68 1.042350 3 C s 75 -0.879633 3 C pz
# 73 0.799572 3 C px 74 0.801527 3 C py
# 14 0.740186 1 F s 39 -0.686772 2 C s
#
# Vector 29 Occ=0.000000D+00 E= 3.747840D-02
# MO Center= -5.8D-01, -2.1D-01, 1.1D+00, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.652152 2 C s 72 1.615133 3 C s
# 43 -1.417658 2 C s 44 -1.317531 2 C px
# 159 -1.121856 6 F s 46 0.922906 2 C pz
# 75 0.695087 3 C pz 178 0.436646 7 H s
# 68 -0.406157 3 C s 130 0.381408 5 O s
#
# Vector 30 Occ=0.000000D+00 E= 6.003289D-02
# MO Center= -1.8D-02, 5.3D-02, -7.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.457336 2 C s 188 -2.260329 8 H s
# 72 2.112175 3 C s 101 -1.530743 4 O s
# 68 1.105025 3 C s 75 -1.018580 3 C pz
# 46 -0.978157 2 C pz 178 -0.937277 7 H s
# 14 -0.893527 1 F s 130 -0.897160 5 O s
#
# Vector 31 Occ=0.000000D+00 E= 7.749565D-02
# MO Center= 1.7D-01, 1.8D-01, -3.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 2.364448 3 C px 72 -2.157213 3 C s
# 75 2.073903 3 C pz 46 -2.056016 2 C pz
# 44 -1.828550 2 C px 130 1.559310 5 O s
# 39 1.282525 2 C s 68 -1.232641 3 C s
# 178 1.124634 7 H s 101 -0.992001 4 O s
#
# Vector 32 Occ=0.000000D+00 E= 8.071312D-02
# MO Center= 4.6D-01, 2.9D-01, -5.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.145739 2 C s 73 1.958092 3 C px
# 75 -1.871336 3 C pz 46 1.385982 2 C pz
# 178 -1.125149 7 H s 72 -1.072309 3 C s
# 187 -0.761629 8 H s 68 0.661007 3 C s
# 74 0.623933 3 C py 44 -0.616186 2 C px
#
# Vector 33 Occ=0.000000D+00 E= 8.745085D-02
# MO Center= 5.6D-01, 1.3D-01, -3.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.596796 3 C s 43 -5.738769 2 C s
# 74 -4.700708 3 C py 130 -2.866732 5 O s
# 46 2.528626 2 C pz 188 -1.855713 8 H s
# 73 -1.527441 3 C px 178 -1.003417 7 H s
# 44 -0.918107 2 C px 159 -0.827032 6 F s
#
# Vector 34 Occ=0.000000D+00 E= 9.994954D-02
# MO Center= 3.5D-01, -2.3D-01, 8.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.584171 7 H s 43 -4.336777 2 C s
# 72 -3.119641 3 C s 46 -2.810686 2 C pz
# 44 -2.248387 2 C px 75 -2.154955 3 C pz
# 101 2.117270 4 O s 45 1.722801 2 C py
# 39 -1.322126 2 C s 177 1.263099 7 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.144697D-01
# MO Center= 5.3D-01, -7.1D-01, 8.1D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.808989 3 C s 178 -3.897907 7 H s
# 45 -2.449515 2 C py 68 -1.775503 3 C s
# 43 1.473193 2 C s 46 1.411488 2 C pz
# 73 -1.417870 3 C px 44 1.027884 2 C px
# 130 -0.963343 5 O s 14 -0.823833 1 F s
#
# Vector 36 Occ=0.000000D+00 E= 1.224886D-01
# MO Center= -2.2D-01, -8.6D-01, -1.6D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.775050 3 C s 43 -7.508434 2 C s
# 75 3.439713 3 C pz 187 -2.686496 8 H s
# 46 2.513346 2 C pz 188 2.524484 8 H s
# 178 -2.408023 7 H s 45 -1.811836 2 C py
# 130 1.339901 5 O s 74 -1.266541 3 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.285582D-01
# MO Center= 2.5D-01, -6.3D-02, 3.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.771366 2 C s 72 -30.122838 3 C s
# 75 -7.180864 3 C pz 46 -6.217915 2 C pz
# 45 5.140031 2 C py 74 4.437300 3 C py
# 44 3.825113 2 C px 73 3.564197 3 C px
# 159 -1.790415 6 F s 14 -1.751802 1 F s
#
# Vector 38 Occ=0.000000D+00 E= 1.435174D-01
# MO Center= 2.3D-01, -5.9D-01, 5.4D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.490031 2 C s 43 3.690329 2 C s
# 177 -2.648961 7 H s 72 -2.154325 3 C s
# 44 1.902946 2 C px 75 -1.122290 3 C pz
# 73 -1.017576 3 C px 159 -0.996373 6 F s
# 42 0.765458 2 C pz 130 -0.581848 5 O s
#
# Vector 39 Occ=0.000000D+00 E= 1.698594D-01
# MO Center= 3.1D-02, -2.2D-01, 7.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.233118 2 C s 72 -3.215920 3 C s
# 39 3.108842 2 C s 177 -1.640777 7 H s
# 75 -1.361332 3 C pz 68 -1.300873 3 C s
# 40 1.051239 2 C px 159 -0.992826 6 F s
# 44 0.959401 2 C px 70 0.952142 3 C py
#
# Vector 40 Occ=0.000000D+00 E= 1.912593D-01
# MO Center= -8.8D-02, 3.0D-02, -7.8D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.719578 3 C s 43 -9.313451 2 C s
# 68 -4.728140 3 C s 46 4.017172 2 C pz
# 39 2.611782 2 C s 74 -2.184734 3 C py
# 178 -1.953799 7 H s 73 -1.749228 3 C px
# 45 -1.713926 2 C py 133 1.623528 5 O pz
#
# Vector 41 Occ=0.000000D+00 E= 2.034349D-01
# MO Center= 3.0D-01, -6.9D-02, -1.1D+00, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.215590 3 C s 39 3.184141 2 C s
# 133 -2.391084 5 O pz 130 -2.295473 5 O s
# 71 -1.649267 3 C pz 188 -1.636180 8 H s
# 45 -1.170543 2 C py 177 -1.144736 7 H s
# 68 1.075993 3 C s 178 -0.990032 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 2.073704D-01
# MO Center= 8.4D-02, 1.4D-01, 2.2D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -16.621745 3 C s 43 16.168793 2 C s
# 101 3.129808 4 O s 75 -3.023264 3 C pz
# 46 -2.580606 2 C pz 130 2.549957 5 O s
# 44 2.439971 2 C px 177 -2.394114 7 H s
# 68 -2.301740 3 C s 45 2.218183 2 C py
#
# Vector 43 Occ=0.000000D+00 E= 2.190239D-01
# MO Center= 4.2D-01, 5.2D-01, -2.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.228086 2 C s 72 -7.718639 3 C s
# 68 3.127904 3 C s 75 -2.301180 3 C pz
# 101 -2.248386 4 O s 44 2.189898 2 C px
# 130 2.166008 5 O s 177 -2.118863 7 H s
# 39 -1.909487 2 C s 187 -1.751826 8 H s
#
# Vector 44 Occ=0.000000D+00 E= 2.343717D-01
# MO Center= -3.1D-02, 3.6D-01, 2.8D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.766536 2 C s 43 2.304545 2 C s
# 159 -2.036625 6 F s 130 -1.681157 5 O s
# 72 -1.186874 3 C s 187 1.178154 8 H s
# 35 -1.156468 2 C s 178 -1.149115 7 H s
# 104 -1.133554 4 O pz 160 -1.132759 6 F px
#
# Vector 45 Occ=0.000000D+00 E= 2.633819D-01
# MO Center= 3.0D-01, 4.9D-01, -3.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.837211 2 C s 73 -2.101676 3 C px
# 102 1.946964 4 O px 72 1.562388 3 C s
# 159 -1.400190 6 F s 14 -1.335764 1 F s
# 16 -1.262077 1 F py 101 -1.012468 4 O s
# 132 -0.903000 5 O py 188 -0.879620 8 H s
#
# Vector 46 Occ=0.000000D+00 E= 2.700352D-01
# MO Center= 3.2D-01, -1.0D-01, -8.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.129136 2 C s 43 5.732902 2 C s
# 14 -3.063121 1 F s 101 -2.901010 4 O s
# 75 -2.122774 3 C pz 132 -2.078699 5 O py
# 131 -2.001393 5 O px 187 -1.911017 8 H s
# 188 -1.842447 8 H s 16 -1.688208 1 F py
#
# Vector 47 Occ=0.000000D+00 E= 2.766137D-01
# MO Center= 9.7D-02, 7.8D-01, -9.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.447980 2 C s 72 -8.281862 3 C s
# 39 -5.664038 2 C s 74 4.209918 3 C py
# 44 2.270793 2 C px 14 2.246996 1 F s
# 103 -2.019498 4 O py 159 1.768899 6 F s
# 75 -1.749876 3 C pz 132 -1.714657 5 O py
#
# Vector 48 Occ=0.000000D+00 E= 2.900361D-01
# MO Center= 4.7D-01, 3.3D-01, -6.2D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 19.861727 3 C s 43 -14.319265 2 C s
# 130 -6.639504 5 O s 68 5.208591 3 C s
# 75 5.144688 3 C pz 74 -4.568521 3 C py
# 187 4.170630 8 H s 101 -3.955814 4 O s
# 73 -3.442772 3 C px 46 3.102799 2 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.945633D-01
# MO Center= 4.4D-01, 3.1D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 3.270316 4 O s 44 2.520602 2 C px
# 43 2.206647 2 C s 72 -2.065092 3 C s
# 73 -2.069656 3 C px 39 2.037837 2 C s
# 187 -1.710530 8 H s 104 -1.528845 4 O pz
# 130 1.448793 5 O s 132 -1.360837 5 O py
#
# Vector 50 Occ=0.000000D+00 E= 3.039980D-01
# MO Center= 4.0D-02, 7.6D-01, 9.3D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.606775 3 C s 43 -4.174478 2 C s
# 101 -3.008221 4 O s 39 2.453895 2 C s
# 187 2.196899 8 H s 132 1.849128 5 O py
# 130 -1.673000 5 O s 131 1.653618 5 O px
# 104 1.535700 4 O pz 68 1.300249 3 C s
#
# Vector 51 Occ=0.000000D+00 E= 3.107555D-01
# MO Center= 4.6D-01, 3.5D-01, -7.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 11.879390 5 O s 72 -8.333734 3 C s
# 68 -5.729311 3 C s 187 -4.323323 8 H s
# 75 3.170916 3 C pz 73 3.049179 3 C px
# 74 3.014031 3 C py 188 2.085400 8 H s
# 43 1.974123 2 C s 133 1.850104 5 O pz
#
# Vector 52 Occ=0.000000D+00 E= 3.251625D-01
# MO Center= -4.4D-01, -5.6D-01, 4.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.334797 2 C s 74 2.641456 3 C py
# 45 -2.146405 2 C py 46 -2.143464 2 C pz
# 72 -2.045038 3 C s 101 -1.961606 4 O s
# 14 -1.853661 1 F s 39 1.687762 2 C s
# 16 1.558593 1 F py 162 1.523885 6 F pz
#
# Vector 53 Occ=0.000000D+00 E= 3.370323D-01
# MO Center= -7.5D-01, -2.9D-02, 4.1D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.838181 5 O s 39 3.333214 2 C s
# 178 -2.777513 7 H s 46 2.711867 2 C pz
# 44 2.228117 2 C px 101 -1.894666 4 O s
# 45 -1.883593 2 C py 133 1.847887 5 O pz
# 161 1.777477 6 F py 187 -1.499368 8 H s
#
# Vector 54 Occ=0.000000D+00 E= 3.443877D-01
# MO Center= -6.6D-01, -9.7D-01, 3.2D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.019482 3 C s 187 -3.075823 8 H s
# 45 -2.847611 2 C py 39 -2.652521 2 C s
# 17 -2.477377 1 F pz 178 -2.482627 7 H s
# 75 2.145527 3 C pz 46 2.027372 2 C pz
# 130 1.919422 5 O s 159 1.660561 6 F s
#
# Vector 55 Occ=0.000000D+00 E= 3.606469D-01
# MO Center= 2.2D-01, -6.6D-02, 1.3D+00, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.107483 2 C s 178 -6.165023 7 H s
# 159 -4.479275 6 F s 39 4.034226 2 C s
# 101 -3.798319 4 O s 177 -3.409218 7 H s
# 130 -3.293699 5 O s 46 2.746165 2 C pz
# 44 2.619501 2 C px 14 -2.252006 1 F s
#
# Vector 56 Occ=0.000000D+00 E= 3.715282D-01
# MO Center= -1.8D-01, 2.8D-01, 4.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.485667 2 C s 72 -18.840323 3 C s
# 68 -6.055419 3 C s 159 -4.868620 6 F s
# 75 -4.330201 3 C pz 101 4.246042 4 O s
# 130 4.004810 5 O s 39 3.520613 2 C s
# 46 -3.471159 2 C pz 74 3.112502 3 C py
#
# Vector 57 Occ=0.000000D+00 E= 3.990403D-01
# MO Center= -4.6D-01, -5.1D-01, -3.0D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.654123 2 C s 72 -9.007283 3 C s
# 14 -6.597072 1 F s 68 -3.246084 3 C s
# 130 3.090592 5 O s 187 2.992941 8 H s
# 159 2.434666 6 F s 16 -1.991537 1 F py
# 133 1.985029 5 O pz 10 1.917325 1 F s
#
# Vector 58 Occ=0.000000D+00 E= 4.203518D-01
# MO Center= 5.1D-01, 3.7D-01, 6.5D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.921796 3 C s 39 -6.843192 2 C s
# 101 -6.224686 4 O s 159 2.915986 6 F s
# 41 -2.539782 2 C py 71 2.291567 3 C pz
# 64 -2.224534 3 C s 70 1.955751 3 C py
# 130 1.740689 5 O s 97 -1.714293 4 O s
#
# Vector 59 Occ=0.000000D+00 E= 4.642501D-01
# MO Center= 3.4D-01, -6.0D-01, 7.6D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.801828 2 C s 43 5.279157 2 C s
# 177 -4.409245 7 H s 130 -4.349641 5 O s
# 14 -3.746451 1 F s 35 -3.519200 2 C s
# 187 3.253854 8 H s 101 -2.434045 4 O s
# 68 2.245278 3 C s 56 -1.905486 2 C dyy
#
# Vector 60 Occ=0.000000D+00 E= 4.813663D-01
# MO Center= -2.4D-01, -7.2D-01, -1.0D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 5.143348 8 H s 68 -2.727993 3 C s
# 132 1.616598 5 O py 186 -1.518083 8 H s
# 71 1.419590 3 C pz 41 -1.411369 2 C py
# 131 1.370073 5 O px 10 -1.360487 1 F s
# 97 -1.127121 4 O s 177 -1.128230 7 H s
#
# Vector 61 Occ=0.000000D+00 E= 5.168875D-01
# MO Center= 4.8D-01, -3.4D-01, 1.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.190253 2 C s 72 -13.635884 3 C s
# 187 -4.998897 8 H s 130 4.079621 5 O s
# 159 -3.567866 6 F s 101 3.344813 4 O s
# 74 2.798924 3 C py 40 -2.682457 2 C px
# 44 2.642095 2 C px 75 -2.506732 3 C pz
#
# Vector 62 Occ=0.000000D+00 E= 5.199604D-01
# MO Center= 1.7D-01, -1.5D-01, -1.8D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 17.302744 3 C s 43 9.782810 2 C s
# 72 -8.606120 3 C s 130 -6.290010 5 O s
# 64 -4.831057 3 C s 14 -3.771181 1 F s
# 70 -3.429807 3 C py 187 3.378986 8 H s
# 75 -2.810552 3 C pz 41 -2.737862 2 C py
#
# Vector 63 Occ=0.000000D+00 E= 5.629515D-01
# MO Center= 2.8D-02, -3.9D-01, 2.0D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.950092 2 C s 72 -8.735222 3 C s
# 68 -6.648464 3 C s 41 -4.887173 2 C py
# 130 3.991534 5 O s 159 3.709486 6 F s
# 14 -3.673117 1 F s 101 3.315590 4 O s
# 177 -3.144508 7 H s 187 -2.574326 8 H s
#
# Vector 64 Occ=0.000000D+00 E= 5.713786D-01
# MO Center= 2.6D-01, 3.2D-02, 3.4D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.109590 2 C s 42 4.418088 2 C pz
# 43 2.857751 2 C s 177 -2.633511 7 H s
# 72 -2.615893 3 C s 159 -2.582938 6 F s
# 130 2.405121 5 O s 70 -2.085016 3 C py
# 187 -1.925108 8 H s 35 -1.606857 2 C s
#
# Vector 65 Occ=0.000000D+00 E= 5.828504D-01
# MO Center= 1.4D-01, 1.1D-01, 4.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.889897 3 C s 42 4.489927 2 C pz
# 159 -3.773621 6 F s 43 3.342571 2 C s
# 177 -3.286775 7 H s 39 3.121692 2 C s
# 69 -2.267421 3 C px 130 -2.265685 5 O s
# 64 -1.451470 3 C s 101 -1.368931 4 O s
#
# Vector 66 Occ=0.000000D+00 E= 6.316031D-01
# MO Center= 2.7D-01, -2.1D-01, -3.9D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 18.451378 2 C s 68 -14.828294 3 C s
# 130 6.989658 5 O s 14 -5.802395 1 F s
# 35 -5.655992 2 C s 71 3.824099 3 C pz
# 64 3.647590 3 C s 58 -3.110048 2 C dzz
# 53 -3.015750 2 C dxx 56 -2.953990 2 C dyy
#
# Vector 67 Occ=0.000000D+00 E= 6.594128D-01
# MO Center= 3.1D-01, -2.1D-01, 3.8D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 20.527285 2 C s 71 -7.111403 3 C pz
# 130 -6.187089 5 O s 68 -5.589970 3 C s
# 72 4.801254 3 C s 35 -4.764544 2 C s
# 14 -3.158550 1 F s 97 3.117226 4 O s
# 126 -3.030563 5 O s 53 -2.564420 2 C dxx
#
# Vector 68 Occ=0.000000D+00 E= 6.639971D-01
# MO Center= 6.3D-01, 6.4D-01, -3.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.871227 2 C s 68 7.550946 3 C s
# 101 -6.101804 4 O s 70 4.450750 3 C py
# 72 2.499413 3 C s 97 -2.480504 4 O s
# 64 -2.370465 3 C s 69 2.331873 3 C px
# 103 1.980468 4 O py 177 -1.860708 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 6.978604D-01
# MO Center= -1.1D-01, 1.2D-01, -2.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.090143 2 C s 14 -4.544437 1 F s
# 35 -3.696503 2 C s 71 -3.224303 3 C pz
# 69 3.075263 3 C px 42 -2.962299 2 C pz
# 70 2.674480 3 C py 40 -2.649730 2 C px
# 43 2.321141 2 C s 56 -1.934259 2 C dyy
#
# Vector 70 Occ=0.000000D+00 E= 7.347334D-01
# MO Center= -2.2D-01, -1.4D-01, -5.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.239865 2 C s 159 -4.557075 6 F s
# 35 -3.437702 2 C s 40 -3.219679 2 C px
# 14 -2.628612 1 F s 72 2.278713 3 C s
# 101 -2.171885 4 O s 53 -2.076620 2 C dxx
# 41 1.906324 2 C py 69 1.874964 3 C px
#
# Vector 71 Occ=0.000000D+00 E= 7.967659D-01
# MO Center= 5.8D-02, -2.2D-01, -1.1D+00, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.730868 2 C s 72 -6.085134 3 C s
# 14 -4.362125 1 F s 70 3.651423 3 C py
# 39 3.630165 2 C s 101 -2.813051 4 O s
# 130 2.674429 5 O s 69 2.547801 3 C px
# 97 -2.517661 4 O s 42 -2.105238 2 C pz
#
# Vector 72 Occ=0.000000D+00 E= 8.429264D-01
# MO Center= 1.2D-01, -1.3D-02, 1.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.802142 2 C s 159 -3.531671 6 F s
# 40 -2.640486 2 C px 43 2.579247 2 C s
# 35 -2.564257 2 C s 14 -1.909642 1 F s
# 68 -1.556811 3 C s 56 -1.492214 2 C dyy
# 72 -1.458935 3 C s 70 1.358175 3 C py
#
# Vector 73 Occ=0.000000D+00 E= 9.181198D-01
# MO Center= 3.6D-01, -2.0D-01, -1.8D-03, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.859296 5 O s 68 -5.503142 3 C s
# 70 4.944811 3 C py 97 -4.247954 4 O s
# 72 -3.949306 3 C s 71 3.811069 3 C pz
# 101 -3.792218 4 O s 69 3.452690 3 C px
# 42 -3.057136 2 C pz 64 2.824155 3 C s
#
# Vector 74 Occ=0.000000D+00 E= 9.440773D-01
# MO Center= 3.7D-01, -7.1D-02, 4.8D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.535929 3 C s 130 -5.578571 5 O s
# 126 4.153224 5 O s 43 -3.804797 2 C s
# 68 3.762787 3 C s 187 2.654006 8 H s
# 97 2.464161 4 O s 101 -2.379919 4 O s
# 186 -1.862674 8 H s 39 -1.667351 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 9.597097D-01
# MO Center= 5.5D-01, 2.8D-01, -1.2D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.159866 4 O s 39 4.830732 2 C s
# 43 4.324866 2 C s 70 3.676701 3 C py
# 130 -3.221257 5 O s 101 -2.933524 4 O s
# 68 2.655365 3 C s 71 -2.636744 3 C pz
# 99 2.478035 4 O py 69 2.445095 3 C px
#
# Vector 76 Occ=0.000000D+00 E= 1.012381D+00
# MO Center= 3.7D-01, -1.3D-02, -4.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.996536 3 C s 72 4.857616 3 C s
# 39 -4.219460 2 C s 130 -3.952074 5 O s
# 43 -3.681469 2 C s 126 3.404176 5 O s
# 64 -3.153837 3 C s 97 3.077813 4 O s
# 41 -2.750616 2 C py 85 -2.753484 3 C dyy
#
# Vector 77 Occ=0.000000D+00 E= 1.026227D+00
# MO Center= 3.3D-01, 5.1D-01, -1.2D+00, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.044413 2 C s 68 -6.300263 3 C s
# 130 2.882715 5 O s 70 2.747106 3 C py
# 14 -2.455359 1 F s 43 2.238998 2 C s
# 128 -2.234719 5 O py 69 2.172614 3 C px
# 186 -1.681455 8 H s 101 -1.668198 4 O s
#
# Vector 78 Occ=0.000000D+00 E= 1.028591D+00
# MO Center= 6.7D-01, 2.2D-01, -1.1D+00, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.196601 2 C s 126 3.305028 5 O s
# 68 -3.009855 3 C s 43 -2.894168 2 C s
# 42 -2.557363 2 C pz 72 2.426466 3 C s
# 70 2.352631 3 C py 127 -2.186584 5 O px
# 101 -2.084430 4 O s 186 -2.034349 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.068356D+00
# MO Center= 6.8D-01, 4.8D-01, -4.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.370197 5 O s 68 -6.266422 3 C s
# 72 6.274337 3 C s 39 5.649166 2 C s
# 43 -4.217802 2 C s 70 3.251796 3 C py
# 129 2.899602 5 O pz 71 2.392015 3 C pz
# 97 -2.168670 4 O s 69 2.007086 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.086040D+00
# MO Center= 9.9D-01, 1.2D+00, -1.1D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 -5.013673 4 O s 68 4.802637 3 C s
# 130 4.116957 5 O s 126 -2.727912 5 O s
# 75 2.488090 3 C pz 99 2.080222 4 O py
# 74 1.811837 3 C py 39 -1.748089 2 C s
# 187 -1.642831 8 H s 83 1.552684 3 C dxy
#
# Vector 81 Occ=0.000000D+00 E= 1.097939D+00
# MO Center= 7.0D-01, 1.9D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.465722 2 C s 39 4.948242 2 C s
# 72 -4.598067 3 C s 101 3.651948 4 O s
# 68 -3.549816 3 C s 126 -2.760709 5 O s
# 57 2.295864 2 C dyz 97 -2.288026 4 O s
# 14 -2.058364 1 F s 40 -1.807586 2 C px
#
# Vector 82 Occ=0.000000D+00 E= 1.108051D+00
# MO Center= 2.4D-01, 4.2D-01, -7.3D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.090134 3 C s 97 7.119316 4 O s
# 126 6.381838 5 O s 43 -6.270296 2 C s
# 68 -5.015962 3 C s 130 -3.006550 5 O s
# 101 -2.381124 4 O s 41 2.092726 2 C py
# 54 -1.961809 2 C dxy 93 -1.666409 4 O s
#
# Vector 83 Occ=0.000000D+00 E= 1.128019D+00
# MO Center= 9.5D-01, 5.9D-01, -4.8D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.093613 3 C s 39 -3.446891 2 C s
# 97 -1.673923 4 O s 99 1.247073 4 O py
# 155 1.230938 6 F s 72 -1.113962 3 C s
# 14 1.092271 1 F s 74 1.050838 3 C py
# 127 -1.032043 5 O px 57 -0.942189 2 C dyz
#
# Vector 84 Occ=0.000000D+00 E= 1.149177D+00
# MO Center= 2.6D-01, 9.3D-02, 2.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.681502 2 C s 97 -6.229591 4 O s
# 70 3.975665 3 C py 69 3.659399 3 C px
# 41 3.259272 2 C py 42 -3.188511 2 C pz
# 72 2.691572 3 C s 101 -2.663243 4 O s
# 35 -2.368482 2 C s 53 -2.377730 2 C dxx
#
# Vector 85 Occ=0.000000D+00 E= 1.161491D+00
# MO Center= 4.4D-01, 2.9D-01, -1.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.307068 3 C s 126 -2.835848 5 O s
# 159 2.784465 6 F s 71 -2.622709 3 C pz
# 14 -2.359885 1 F s 40 1.916559 2 C px
# 128 -1.849827 5 O py 41 -1.811170 2 C py
# 10 1.666351 1 F s 100 1.673934 4 O pz
#
# Vector 86 Occ=0.000000D+00 E= 1.201154D+00
# MO Center= 1.5D-01, -3.8D-01, 5.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.602423 1 F s 41 4.581337 2 C py
# 42 3.346007 2 C pz 159 -3.123120 6 F s
# 43 -3.089774 2 C s 72 2.735570 3 C s
# 126 -2.622175 5 O s 97 1.930844 4 O s
# 71 -1.671597 3 C pz 70 -1.598257 3 C py
#
# Vector 87 Occ=0.000000D+00 E= 1.224626D+00
# MO Center= -8.1D-03, -3.9D-01, 4.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.599605 3 C s 39 -4.820164 2 C s
# 40 -4.654376 2 C px 42 4.516332 2 C pz
# 43 3.311032 2 C s 159 -3.037114 6 F s
# 97 -3.006607 4 O s 155 -2.547573 6 F s
# 54 -2.326565 2 C dxy 71 2.209708 3 C pz
#
# Vector 88 Occ=0.000000D+00 E= 1.252469D+00
# MO Center= 1.7D-01, 9.8D-03, 2.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.150523 4 O s 68 -6.058230 3 C s
# 70 -3.640750 3 C py 39 3.534710 2 C s
# 126 -3.406038 5 O s 71 -2.662822 3 C pz
# 69 -2.041394 3 C px 99 -2.004338 4 O py
# 101 2.013653 4 O s 83 -1.632934 3 C dxy
#
# Vector 89 Occ=0.000000D+00 E= 1.309099D+00
# MO Center= -8.4D-01, -9.0D-01, 1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.867088 2 C s 72 -6.762986 3 C s
# 14 -4.488995 1 F s 10 4.438920 1 F s
# 155 -3.110124 6 F s 130 2.587232 5 O s
# 71 2.545509 3 C pz 126 2.324025 5 O s
# 46 -1.923173 2 C pz 40 -1.757910 2 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.324692D+00
# MO Center= -5.8D-01, -6.9D-01, 6.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.823020 2 C s 72 -4.343729 3 C s
# 68 -3.767415 3 C s 97 3.000779 4 O s
# 155 2.765125 6 F s 14 -2.597737 1 F s
# 159 -2.365189 6 F s 178 -2.005215 7 H s
# 71 -1.653452 3 C pz 126 -1.647533 5 O s
#
# Vector 91 Occ=0.000000D+00 E= 1.335680D+00
# MO Center= -4.7D-01, -3.1D-01, 3.3D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.051838 2 C s 72 -6.277564 3 C s
# 68 5.304435 3 C s 155 4.353398 6 F s
# 159 -3.700312 6 F s 126 3.192382 5 O s
# 71 2.146210 3 C pz 10 -2.114150 1 F s
# 41 -2.008238 2 C py 40 -1.867479 2 C px
#
# Vector 92 Occ=0.000000D+00 E= 1.343563D+00
# MO Center= -2.1D-02, -4.7D-02, -8.2D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.105372 3 C s 64 -3.562434 3 C s
# 72 2.873529 3 C s 87 -2.802459 3 C dzz
# 41 2.573663 2 C py 82 -2.438857 3 C dxx
# 155 -2.230663 6 F s 39 -2.201264 2 C s
# 85 -2.206300 3 C dyy 187 -1.865255 8 H s
#
# Vector 93 Occ=0.000000D+00 E= 1.377108D+00
# MO Center= -7.6D-01, -3.6D-01, 6.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.237853 2 C s 40 -2.211227 2 C px
# 155 -1.991759 6 F s 187 -1.906250 8 H s
# 72 -1.807448 3 C s 159 -1.656089 6 F s
# 10 -1.628814 1 F s 42 1.507629 2 C pz
# 162 1.443609 6 F pz 35 -1.346807 2 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.392541D+00
# MO Center= -3.9D-01, -7.2D-01, 7.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.076483 3 C s 130 -3.333850 5 O s
# 72 3.079088 3 C s 39 2.831900 2 C s
# 64 -2.491992 3 C s 35 -2.415362 2 C s
# 85 -2.350742 3 C dyy 82 -2.179633 3 C dxx
# 176 1.950742 7 H s 43 -1.940411 2 C s
#
# Vector 95 Occ=0.000000D+00 E= 1.394745D+00
# MO Center= -7.8D-01, -1.7D-01, 8.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.401604 2 C s 40 -2.849962 2 C px
# 35 -2.471741 2 C s 176 2.169518 7 H s
# 10 -1.698863 1 F s 58 -1.654131 2 C dzz
# 178 -1.518459 7 H s 156 1.458913 6 F px
# 44 1.290374 2 C px 160 -1.215382 6 F px
#
# Vector 96 Occ=0.000000D+00 E= 1.419569D+00
# MO Center= -4.6D-01, -3.6D-02, 7.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.814303 2 C s 72 -3.481716 3 C s
# 68 2.909083 3 C s 97 2.312330 4 O s
# 41 -2.011726 2 C py 35 1.873785 2 C s
# 176 -1.816189 7 H s 10 -1.641737 1 F s
# 64 -1.571521 3 C s 157 1.517435 6 F py
#
# Vector 97 Occ=0.000000D+00 E= 1.442213D+00
# MO Center= 6.7D-02, -7.1D-01, 9.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.248766 2 C s 177 -4.195395 7 H s
# 42 4.167540 2 C pz 10 3.663200 1 F s
# 39 -3.556002 2 C s 68 3.490773 3 C s
# 176 -3.206260 7 H s 72 -3.115502 3 C s
# 40 2.548839 2 C px 155 2.474839 6 F s
#
# Vector 98 Occ=0.000000D+00 E= 1.469992D+00
# MO Center= 8.9D-02, -5.5D-02, 3.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.295914 2 C s 68 7.492152 3 C s
# 35 -4.111926 2 C s 87 -3.695932 3 C dzz
# 126 3.626860 5 O s 58 -3.523938 2 C dzz
# 101 -3.517932 4 O s 159 -3.346335 6 F s
# 64 -2.891624 3 C s 14 -2.694255 1 F s
#
# Vector 99 Occ=0.000000D+00 E= 1.500652D+00
# MO Center= -9.9D-02, -5.4D-02, 9.4D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -13.943097 3 C s 39 13.128462 2 C s
# 35 -6.184605 2 C s 53 -4.301730 2 C dxx
# 58 -4.082183 2 C dzz 14 -3.965607 1 F s
# 64 3.835241 3 C s 56 -3.652910 2 C dyy
# 176 3.588121 7 H s 130 3.129893 5 O s
#
# Vector 100 Occ=0.000000D+00 E= 1.524255D+00
# MO Center= 1.9D-01, -2.9D-02, -5.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.710179 2 C s 130 -3.966264 5 O s
# 68 3.186684 3 C s 126 -2.811060 5 O s
# 187 2.624380 8 H s 71 -2.428160 3 C pz
# 14 -2.195148 1 F s 56 -2.116845 2 C dyy
# 53 -2.043482 2 C dxx 35 -1.929727 2 C s
#
# Vector 101 Occ=0.000000D+00 E= 1.552257D+00
# MO Center= 3.8D-01, 4.1D-01, -1.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.832871 2 C s 68 -5.523021 3 C s
# 43 4.285142 2 C s 97 -3.910314 4 O s
# 70 3.755540 3 C py 69 3.242514 3 C px
# 14 -2.951760 1 F s 42 -2.629023 2 C pz
# 10 -2.489952 1 F s 72 -2.407108 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 1.585631D+00
# MO Center= 7.5D-02, 7.2D-02, -2.1D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 20.940063 2 C s 68 -9.656216 3 C s
# 35 -5.117930 2 C s 70 4.465589 3 C py
# 97 -4.305934 4 O s 14 -3.890148 1 F s
# 53 -3.547375 2 C dxx 42 -3.507446 2 C pz
# 69 3.515840 3 C px 58 -3.273002 2 C dzz
#
# Vector 103 Occ=0.000000D+00 E= 1.648835D+00
# MO Center= 5.2D-02, 3.6D-02, -1.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.743745 2 C s 155 3.778526 6 F s
# 126 -3.380932 5 O s 10 3.310647 1 F s
# 68 -3.188900 3 C s 58 -3.155344 2 C dzz
# 70 -2.992452 3 C py 42 2.975072 2 C pz
# 35 -2.922063 2 C s 56 -2.659834 2 C dyy
#
# Vector 104 Occ=0.000000D+00 E= 1.729771D+00
# MO Center= 4.1D-01, 2.6D-01, -1.2D+00, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.082703 2 C s 142 0.716878 5 O dxz
# 140 -0.677983 5 O dxx 143 0.677040 5 O dyy
# 144 -0.594988 5 O dyz 192 -0.560166 8 H px
# 70 0.541590 3 C py 55 -0.527271 2 C dxz
# 69 -0.521660 3 C px 127 0.523488 5 O px
#
# Vector 105 Occ=0.000000D+00 E= 1.795810D+00
# MO Center= 6.5D-01, 6.2D-01, -1.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.283051 2 C s 68 -4.554965 3 C s
# 97 -3.563269 4 O s 35 -3.464037 2 C s
# 87 2.778085 3 C dzz 64 2.413304 3 C s
# 56 -2.316182 2 C dyy 58 -2.241236 2 C dzz
# 53 -2.025486 2 C dxx 85 1.904178 3 C dyy
#
# Vector 106 Occ=0.000000D+00 E= 1.919487D+00
# MO Center= 5.1D-02, -1.1D-01, -2.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.372925 2 C s 72 1.620233 3 C s
# 43 -1.517215 2 C s 10 -1.435668 1 F s
# 176 -1.155812 7 H s 144 1.109313 5 O dyz
# 87 -1.088329 3 C dzz 70 0.975314 3 C py
# 40 0.845352 2 C px 115 -0.849348 4 O dyz
#
# Vector 107 Occ=0.000000D+00 E= 1.932783D+00
# MO Center= -1.4D-01, -8.6D-03, 1.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.103002 3 C pz 155 1.093967 6 F s
# 130 0.949337 5 O s 142 0.936405 5 O dxz
# 10 -0.869411 1 F s 113 -0.856072 4 O dxz
# 84 0.782465 3 C dxz 40 -0.764784 2 C px
# 86 -0.756609 3 C dyz 70 0.724085 3 C py
#
# Vector 108 Occ=0.000000D+00 E= 2.011812D+00
# MO Center= -7.2D-01, -6.8D-01, 5.2D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.138105 3 C s 130 -1.057530 5 O s
# 71 -0.862009 3 C pz 26 0.855688 1 F dxz
# 28 -0.853916 1 F dyz 186 -0.713664 8 H s
# 68 0.682087 3 C s 43 -0.612311 2 C s
# 97 0.560478 4 O s 187 0.507129 8 H s
#
# Vector 109 Occ=0.000000D+00 E= 2.033467D+00
# MO Center= -6.9D-02, 1.4D-01, 3.7D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.813176 2 C s 186 2.351616 8 H s
# 126 -2.219315 5 O s 68 -1.428147 3 C s
# 128 1.294621 5 O py 187 -1.105494 8 H s
# 71 -0.989010 3 C pz 192 0.817074 8 H px
# 83 -0.783905 3 C dxy 127 0.743929 5 O px
#
# Vector 110 Occ=0.000000D+00 E= 2.085746D+00
# MO Center= -1.2D-01, -1.7D-01, -1.7D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.094919 5 O s 186 -2.913304 8 H s
# 39 2.577302 2 C s 127 -1.628482 5 O px
# 128 -1.265601 5 O py 84 -1.231453 3 C dxz
# 14 -1.134795 1 F s 42 -1.105948 2 C pz
# 193 -1.079420 8 H py 70 1.015407 3 C py
#
# Vector 111 Occ=0.000000D+00 E= 2.124192D+00
# MO Center= -1.9D-01, -2.7D-01, -1.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 3.628770 8 H s 130 2.261296 5 O s
# 126 -2.175028 5 O s 39 -2.003305 2 C s
# 128 1.982725 5 O py 72 -1.722682 3 C s
# 71 1.626407 3 C pz 187 -1.619624 8 H s
# 193 1.201704 8 H py 127 1.177597 5 O px
#
# Vector 112 Occ=0.000000D+00 E= 2.197577D+00
# MO Center= -3.2D-01, 1.8D-01, 6.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.470724 5 O s 186 -2.276529 8 H s
# 68 -1.996816 3 C s 39 1.594913 2 C s
# 72 1.537742 3 C s 87 -1.174900 3 C dzz
# 43 -1.163693 2 C s 86 -1.043991 3 C dyz
# 57 1.033927 2 C dyz 42 -1.009956 2 C pz
#
# Vector 113 Occ=0.000000D+00 E= 2.203581D+00
# MO Center= -1.9D-01, -3.1D-02, 3.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 1.581786 8 H s 54 -1.298594 2 C dxy
# 130 1.168799 5 O s 41 -1.010130 2 C py
# 68 -0.970059 3 C s 187 -0.946539 8 H s
# 43 0.921263 2 C s 127 0.903699 5 O px
# 70 0.764806 3 C py 129 0.736165 5 O pz
#
# Vector 114 Occ=0.000000D+00 E= 2.283485D+00
# MO Center= 2.4D-01, 3.7D-02, -1.0D+00, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.639919 5 O s 129 4.192069 5 O pz
# 71 3.743109 3 C pz 72 3.596995 3 C s
# 43 -3.134916 2 C s 39 -3.050517 2 C s
# 64 -2.779867 3 C s 87 -2.525578 3 C dzz
# 86 -1.935702 3 C dyz 101 -1.940706 4 O s
#
# Vector 115 Occ=0.000000D+00 E= 2.367878D+00
# MO Center= -1.0D-02, -2.9D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.548295 5 O s 186 -5.260963 8 H s
# 72 3.271789 3 C s 128 -3.232824 5 O py
# 43 -3.021608 2 C s 127 -2.473119 5 O px
# 141 1.750475 5 O dxy 85 -1.635784 3 C dyy
# 70 1.587978 3 C py 101 -1.568884 4 O s
#
# Vector 116 Occ=0.000000D+00 E= 2.441779D+00
# MO Center= -7.2D-02, 1.1D-01, 3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.519438 4 O s 55 2.268245 2 C dxz
# 70 -2.240347 3 C py 99 -2.116873 4 O py
# 41 -1.884257 2 C py 39 -1.843114 2 C s
# 176 -1.690775 7 H s 101 1.631868 4 O s
# 83 -1.571746 3 C dxy 86 -1.451146 3 C dyz
#
# Vector 117 Occ=0.000000D+00 E= 2.494149D+00
# MO Center= -3.8D-01, -3.6D-01, 6.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.666135 4 O s 54 2.636687 2 C dxy
# 68 -2.285492 3 C s 10 -1.787597 1 F s
# 41 -1.561228 2 C py 155 1.532088 6 F s
# 101 1.435799 4 O s 14 -1.407877 1 F s
# 42 -1.309031 2 C pz 159 1.253402 6 F s
#
# Vector 118 Occ=0.000000D+00 E= 2.544613D+00
# MO Center= 4.4D-01, 3.1D-01, -7.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 2.899377 3 C dyz 68 -2.507162 3 C s
# 84 2.488200 3 C dxz 186 -2.224750 8 H s
# 100 -1.597644 4 O pz 115 1.496044 4 O dyz
# 126 1.381045 5 O s 72 -1.354635 3 C s
# 187 1.263192 8 H s 97 1.246169 4 O s
#
# Vector 119 Occ=0.000000D+00 E= 2.559214D+00
# MO Center= 5.9D-01, 6.3D-01, -6.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 9.125455 4 O s 70 -3.845047 3 C py
# 43 -3.614468 2 C s 72 3.569571 3 C s
# 39 -3.482586 2 C s 99 -3.331462 4 O py
# 64 -3.083462 3 C s 69 -2.948243 3 C px
# 130 -2.942491 5 O s 98 -2.784328 4 O px
#
# Vector 120 Occ=0.000000D+00 E= 2.617920D+00
# MO Center= -1.5D-01, -2.4D-01, 1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.657515 4 O s 176 -1.846440 7 H s
# 39 1.481601 2 C s 83 -1.438583 3 C dxy
# 54 -1.306127 2 C dxy 155 -1.291057 6 F s
# 64 -1.263256 3 C s 68 -1.263910 3 C s
# 56 -1.229333 2 C dyy 99 -1.218451 4 O py
#
# Vector 121 Occ=0.000000D+00 E= 2.646226D+00
# MO Center= -3.1D-01, -3.4D-01, 3.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.109490 5 O s 43 2.644561 2 C s
# 40 -2.541774 2 C px 155 -2.369447 6 F s
# 57 2.116194 2 C dyz 10 -1.975712 1 F s
# 71 1.888644 3 C pz 129 1.878386 5 O pz
# 72 -1.504583 3 C s 14 -1.480483 1 F s
#
# Vector 122 Occ=0.000000D+00 E= 2.723270D+00
# MO Center= -2.3D-01, -3.3D-01, 5.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.816143 2 C s 126 4.841636 5 O s
# 70 2.694645 3 C py 176 -2.569275 7 H s
# 101 -2.091048 4 O s 87 -1.974312 3 C dzz
# 10 -1.850538 1 F s 72 1.672194 3 C s
# 57 -1.556079 2 C dyz 42 -1.491687 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 2.787415D+00
# MO Center= 2.3D-01, -2.2D-01, -3.9D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.202119 2 C s 39 -2.691474 2 C s
# 86 2.700080 3 C dyz 84 1.939769 3 C dxz
# 68 1.887853 3 C s 72 -1.878123 3 C s
# 176 1.853097 7 H s 35 1.495204 2 C s
# 145 -1.358086 5 O dzz 130 -1.350691 5 O s
#
# Vector 124 Occ=0.000000D+00 E= 2.828418D+00
# MO Center= 3.4D-01, -3.7D-01, 4.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 4.386439 7 H s 39 -3.713729 2 C s
# 126 -2.423462 5 O s 155 2.344058 6 F s
# 58 -1.800847 2 C dzz 35 -1.737992 2 C s
# 70 -1.563777 3 C py 101 1.505169 4 O s
# 85 1.288240 3 C dyy 182 -1.261546 7 H px
#
# Vector 125 Occ=0.000000D+00 E= 2.884127D+00
# MO Center= 3.1D-01, 1.4D-01, -5.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.385080 3 C px 71 1.058885 3 C pz
# 68 0.985932 3 C s 41 -0.940918 2 C py
# 66 -0.940438 3 C py 97 -0.939863 4 O s
# 61 -0.889685 3 C px 72 -0.859466 3 C s
# 42 0.819505 2 C pz 130 0.771299 5 O s
#
# Vector 126 Occ=0.000000D+00 E= 3.000616D+00
# MO Center= 2.4D-01, -4.7D-02, 1.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.194113 5 O s 97 3.397866 4 O s
# 68 -2.427917 3 C s 72 2.114357 3 C s
# 130 -1.875785 5 O s 83 -1.760478 3 C dxy
# 99 -1.449808 4 O py 155 1.437100 6 F s
# 43 -1.424630 2 C s 39 1.396961 2 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.120472D+00
# MO Center= 5.4D-01, 3.9D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -7.061153 5 O s 97 6.643552 4 O s
# 130 3.444285 5 O s 143 2.247724 5 O dyy
# 140 2.186657 5 O dxx 145 1.802280 5 O dzz
# 111 -1.753657 4 O dxx 68 -1.696692 3 C s
# 114 -1.692055 4 O dyy 70 -1.522212 3 C py
#
# Vector 128 Occ=0.000000D+00 E= 3.174039D+00
# MO Center= 9.2D-01, 9.1D-01, -4.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.339843 4 O s 72 4.058709 3 C s
# 39 -2.960907 2 C s 43 -2.864932 2 C s
# 101 -2.469910 4 O s 116 -2.354797 4 O dzz
# 114 -2.288789 4 O dyy 111 -2.274165 4 O dxx
# 130 -1.835081 5 O s 126 1.653172 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.264048D+00
# MO Center= 3.2D-01, 4.9D-02, 6.1D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.110298 3 C s 39 -1.520999 2 C s
# 155 -1.436825 6 F s 43 -1.313422 2 C s
# 86 -1.254602 3 C dyz 80 1.177531 3 C dyz
# 54 -1.125190 2 C dxy 72 1.106202 3 C s
# 38 0.989377 2 C pz 42 0.951091 2 C pz
#
# Vector 130 Occ=0.000000D+00 E= 3.302853D+00
# MO Center= 2.6D-01, 6.8D-02, 7.3D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.234297 2 C s 35 -1.772942 2 C s
# 176 1.710399 7 H s 159 -1.516473 6 F s
# 41 1.382789 2 C py 55 -1.349820 2 C dxz
# 10 1.329080 1 F s 56 -1.059938 2 C dyy
# 72 1.048554 3 C s 54 -1.039077 2 C dxy
#
# Vector 131 Occ=0.000000D+00 E= 3.339969D+00
# MO Center= 4.6D-01, 3.0D-01, -2.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 0.971824 2 C dxz 79 -0.928116 3 C dyy
# 76 0.830043 3 C dxx 82 -0.817866 3 C dxx
# 83 -0.678753 3 C dxy 10 -0.605540 1 F s
# 176 -0.576492 7 H s 126 -0.542264 5 O s
# 54 0.535734 2 C dxy 177 0.528101 7 H s
#
# Vector 132 Occ=0.000000D+00 E= 3.362578D+00
# MO Center= 8.2D-02, -2.1D-01, 3.9D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.079814 2 C s 68 -2.851370 3 C s
# 176 2.201487 7 H s 42 -2.082190 2 C pz
# 55 -1.890098 2 C dxz 54 1.618054 2 C dxy
# 71 -1.591839 3 C pz 35 -1.505262 2 C s
# 97 1.357213 4 O s 41 1.303909 2 C py
#
# Vector 133 Occ=0.000000D+00 E= 3.413685D+00
# MO Center= 1.8D-01, -8.7D-02, 2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.176775 5 O s 68 1.896324 3 C s
# 72 1.829067 3 C s 84 -1.593673 3 C dxz
# 64 -1.445907 3 C s 155 1.440563 6 F s
# 130 -1.423717 5 O s 87 -1.349299 3 C dzz
# 86 -1.330477 3 C dyz 58 -1.299205 2 C dzz
#
# Vector 134 Occ=0.000000D+00 E= 3.457403D+00
# MO Center= 8.3D-02, -2.5D-01, 3.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 1.793874 7 H s 53 -1.637296 2 C dxx
# 41 1.614271 2 C py 40 -1.384859 2 C px
# 86 -1.364940 3 C dyz 126 1.290957 5 O s
# 39 1.181176 2 C s 35 -1.104849 2 C s
# 84 1.109942 3 C dxz 58 -1.087927 2 C dzz
#
# Vector 135 Occ=0.000000D+00 E= 3.484576D+00
# MO Center= 8.1D-02, -1.2D-01, 3.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.297801 5 O s 57 2.152903 2 C dyz
# 43 1.924282 2 C s 58 -1.795341 2 C dzz
# 85 1.716919 3 C dyy 64 1.697363 3 C s
# 40 -1.610621 2 C px 39 1.601590 2 C s
# 67 1.542916 3 C pz 83 1.491420 3 C dxy
#
# Vector 136 Occ=0.000000D+00 E= 3.534287D+00
# MO Center= 2.6D-01, 7.0D-02, -6.7D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.875417 3 C s 72 -2.272059 3 C s
# 43 2.205720 2 C s 35 -2.133281 2 C s
# 40 -1.979258 2 C px 176 1.949513 7 H s
# 71 1.841402 3 C pz 57 1.814620 2 C dyz
# 41 -1.746487 2 C py 86 -1.742565 3 C dyz
#
# Vector 137 Occ=0.000000D+00 E= 3.551526D+00
# MO Center= 1.9D-01, -2.2D-02, 6.1D-02, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 6.470816 5 O s 97 -4.180189 4 O s
# 70 2.649065 3 C py 69 1.879662 3 C px
# 186 -1.838248 8 H s 71 1.810889 3 C pz
# 129 1.808962 5 O pz 39 1.638930 2 C s
# 176 -1.600697 7 H s 66 1.572554 3 C py
#
# Vector 138 Occ=0.000000D+00 E= 3.630412D+00
# MO Center= 1.9D-01, -1.1D-01, 1.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.640280 4 O s 176 -3.012186 7 H s
# 39 -2.674967 2 C s 155 2.573273 6 F s
# 126 -2.397342 5 O s 55 2.365885 2 C dxz
# 70 -2.026988 3 C py 68 -1.812004 3 C s
# 41 -1.782486 2 C py 36 1.677556 2 C px
#
# Vector 139 Occ=0.000000D+00 E= 3.695805D+00
# MO Center= 2.3D-01, 6.7D-03, -2.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.035547 2 C s 176 2.905223 7 H s
# 68 -2.778125 3 C s 43 -2.751072 2 C s
# 72 2.428836 3 C s 54 2.137053 2 C dxy
# 97 2.029995 4 O s 10 -1.989622 1 F s
# 42 -1.985874 2 C pz 35 -1.709988 2 C s
#
# Vector 140 Occ=0.000000D+00 E= 3.749833D+00
# MO Center= -2.5D-01, -6.4D-01, -1.6D+00, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 189 0.952507 8 H px 190 -0.761334 8 H py
# 192 -0.579993 8 H px 86 -0.475459 3 C dyz
# 53 -0.447200 2 C dxx 39 0.427316 2 C s
# 41 0.424761 2 C py 193 0.426176 8 H py
# 176 0.421012 7 H s 155 -0.418082 6 F s
#
# Vector 141 Occ=0.000000D+00 E= 3.841061D+00
# MO Center= 3.2D-01, 6.2D-02, 6.2D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.691326 1 F s 68 2.957871 3 C s
# 39 -2.049454 2 C s 155 -1.662913 6 F s
# 83 1.531578 3 C dxy 97 1.538269 4 O s
# 42 1.397915 2 C pz 126 -1.345426 5 O s
# 54 -1.190008 2 C dxy 77 -1.163003 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 3.964399D+00
# MO Center= -3.1D-01, -4.6D-01, 7.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.109350 6 F s 10 -4.542863 1 F s
# 14 1.770569 1 F s 37 -1.344390 2 C py
# 159 -1.247257 6 F s 29 1.234513 1 F dzz
# 174 -1.213790 6 F dzz 172 -1.188243 6 F dyy
# 169 -1.110846 6 F dxx 24 1.104133 1 F dxx
#
# Vector 143 Occ=0.000000D+00 E= 3.984351D+00
# MO Center= 4.9D-01, -7.7D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 -1.803190 6 F s 41 1.778725 2 C py
# 42 1.591289 2 C pz 14 1.555768 1 F s
# 126 -1.194677 5 O s 43 -1.085344 2 C s
# 72 1.045456 3 C s 180 1.012725 7 H py
# 183 -0.992239 7 H py 159 -0.785371 6 F s
#
# Vector 144 Occ=0.000000D+00 E= 4.030302D+00
# MO Center= 3.3D-01, -5.6D-01, 4.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.458766 1 F s 126 1.065356 5 O s
# 72 1.017848 3 C s 40 0.936122 2 C px
# 41 0.887989 2 C py 24 -0.870318 1 F dxx
# 71 0.838744 3 C pz 29 -0.808670 1 F dzz
# 97 -0.803080 4 O s 42 -0.767743 2 C pz
#
# Vector 145 Occ=0.000000D+00 E= 4.077512D+00
# MO Center= -4.0D-01, -4.2D-01, 4.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.335733 1 F s 155 5.325597 6 F s
# 39 -3.685733 2 C s 43 3.483609 2 C s
# 68 2.778874 3 C s 126 -2.303203 5 O s
# 72 -2.185358 3 C s 97 2.036695 4 O s
# 70 -1.863589 3 C py 69 -1.549445 3 C px
#
# Vector 146 Occ=0.000000D+00 E= 4.146316D+00
# MO Center= -2.1D-01, -4.9D-01, -1.2D+00, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.917541 2 C s 187 2.280597 8 H s
# 97 -2.002145 4 O s 130 -1.812229 5 O s
# 70 1.662140 3 C py 155 1.387548 6 F s
# 69 1.130284 3 C px 14 -1.121793 1 F s
# 42 -1.126711 2 C pz 128 -1.042139 5 O py
#
# Vector 147 Occ=0.000000D+00 E= 4.204237D+00
# MO Center= -6.7D-02, -5.5D-01, -8.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.753853 2 C s 68 -2.931700 3 C s
# 97 -2.621360 4 O s 10 -2.518557 1 F s
# 42 -2.524041 2 C pz 70 2.133611 3 C py
# 126 2.082914 5 O s 155 -1.621169 6 F s
# 14 -1.607680 1 F s 69 1.547088 3 C px
#
# Vector 148 Occ=0.000000D+00 E= 4.296593D+00
# MO Center= -5.6D-01, -7.1D-01, 4.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.772047 2 C s 68 -2.755499 3 C s
# 14 -2.269782 1 F s 155 -1.969261 6 F s
# 10 1.802975 1 F s 43 1.636794 2 C s
# 72 -1.622925 3 C s 37 -1.591208 2 C py
# 27 -1.192040 1 F dyy 87 1.015976 3 C dzz
#
# Vector 149 Occ=0.000000D+00 E= 4.313623D+00
# MO Center= -2.0D-01, -2.9D-02, 3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.145892 2 C s 72 -2.148794 3 C s
# 155 2.121824 6 F s 97 2.061434 4 O s
# 68 -1.685124 3 C s 159 -1.575156 6 F s
# 10 1.453364 1 F s 38 1.371305 2 C pz
# 36 -1.179778 2 C px 70 -1.161635 3 C py
#
# Vector 150 Occ=0.000000D+00 E= 4.853396D+00
# MO Center= 3.3D-01, -6.5D-01, 1.0D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.209804 2 C s 72 -1.883845 3 C s
# 177 -1.267762 7 H s 36 -1.004510 2 C px
# 49 -1.004723 2 C dxz 58 0.860143 2 C dzz
# 179 -0.850636 7 H px 38 -0.797293 2 C pz
# 35 0.758753 2 C s 181 -0.754578 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 4.955629D+00
# MO Center= 3.6D-01, 1.4D-01, -1.6D+00, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.165789 5 O px 119 -0.946821 5 O px
# 124 -0.917545 5 O py 127 -0.778959 5 O px
# 120 0.744590 5 O py 128 0.625925 5 O py
# 176 0.373855 7 H s 94 -0.358796 4 O px
# 131 0.355843 5 O px 43 -0.351743 2 C s
#
# Vector 152 Occ=0.000000D+00 E= 5.021297D+00
# MO Center= 1.1D+00, 1.2D+00, -3.2D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.208620 4 O px 90 -0.974937 4 O px
# 95 -0.899892 4 O py 98 -0.831287 4 O px
# 91 0.722502 4 O py 99 0.579392 4 O py
# 102 0.440205 4 O px 73 -0.432815 3 C px
# 123 0.390628 5 O px 127 -0.345888 5 O px
#
# Vector 153 Occ=0.000000D+00 E= 5.169464D+00
# MO Center= 1.2D+00, 1.3D+00, -2.3D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.945998 3 C pz 126 1.751778 5 O s
# 96 1.620037 4 O pz 92 -1.227901 4 O pz
# 39 -1.090172 2 C s 130 1.004557 5 O s
# 100 -0.956250 4 O pz 72 -0.855470 3 C s
# 86 -0.838426 3 C dyz 129 0.658119 5 O pz
#
# Vector 154 Occ=0.000000D+00 E= 5.558221D+00
# MO Center= 2.6D-01, 9.7D-03, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.595210 5 O pz 68 1.348436 3 C s
# 72 -1.237966 3 C s 64 -1.194788 3 C s
# 186 -1.099648 8 H s 121 -1.067261 5 O pz
# 86 -1.027341 3 C dyz 87 -0.923692 3 C dzz
# 43 0.918355 2 C s 67 0.846799 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.948844D+00
# MO Center= 4.5D-01, 2.7D-01, -1.1D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.777319 3 C s 64 -1.496455 3 C s
# 124 1.227990 5 O py 186 1.094718 8 H s
# 86 -0.989356 3 C dyz 141 -0.961037 5 O dxy
# 123 0.952567 5 O px 95 -0.946648 4 O py
# 39 0.836514 2 C s 84 -0.747060 3 C dxz
#
# Vector 156 Occ=0.000000D+00 E= 6.288599D+00
# MO Center= -8.1D-01, -9.3D-01, 4.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.190738 2 C s 43 1.458802 2 C s
# 7 -1.103878 1 F px 3 0.896393 1 F px
# 159 -0.816471 6 F s 11 0.739066 1 F px
# 8 0.723254 1 F py 153 -0.679365 6 F py
# 44 0.615660 2 C px 40 -0.603780 2 C px
#
# Vector 157 Occ=0.000000D+00 E= 6.305352D+00
# MO Center= 1.1D-01, 1.8D-01, -3.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 1.551613 3 C py 95 1.237143 4 O py
# 83 1.162042 3 C dxy 65 1.125524 3 C px
# 64 1.056860 3 C s 67 1.061552 3 C pz
# 85 1.012329 3 C dyy 112 -0.985653 4 O dxy
# 39 0.978684 2 C s 97 -0.941934 4 O s
#
# Vector 158 Occ=0.000000D+00 E= 6.337497D+00
# MO Center= -5.8D-01, 2.5D-01, 9.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.727570 2 C s 43 1.462100 2 C s
# 14 -1.188067 1 F s 72 -1.186440 3 C s
# 68 -1.097774 3 C s 152 -1.084867 6 F px
# 66 -0.917323 3 C py 148 0.875981 6 F px
# 42 -0.843391 2 C pz 83 -0.709856 3 C dxy
#
# Vector 159 Occ=0.000000D+00 E= 6.343037D+00
# MO Center= -8.0D-01, 7.9D-02, 1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.126340 2 C s 154 -1.000653 6 F pz
# 153 0.972382 6 F py 150 0.794660 6 F pz
# 149 -0.781269 6 F py 158 0.774596 6 F pz
# 178 -0.722793 7 H s 126 0.689437 5 O s
# 43 0.645529 2 C s 70 0.644687 3 C py
#
# Vector 160 Occ=0.000000D+00 E= 6.398451D+00
# MO Center= -5.8D-01, -1.0D+00, 1.9D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -1.530660 3 C s 9 1.402064 1 F pz
# 43 1.110186 2 C s 5 -1.103899 1 F pz
# 13 -0.955318 1 F pz 97 0.957115 4 O s
# 83 -0.758566 3 C dxy 66 -0.740165 3 C py
# 187 0.710200 8 H s 64 -0.682814 3 C s
#
# Vector 161 Occ=0.000000D+00 E= 6.540805D+00
# MO Center= -7.1D-01, -4.0D-01, 7.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.358209 2 C s 43 1.973374 2 C s
# 97 -1.646780 4 O s 68 -1.463248 3 C s
# 70 1.421209 3 C py 69 1.135419 3 C px
# 14 -1.091622 1 F s 72 -1.020107 3 C s
# 35 -0.917787 2 C s 10 -0.890564 1 F s
#
# Vector 162 Occ=0.000000D+00 E= 6.711319D+00
# MO Center= -5.3D-01, -4.0D-01, 4.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.926906 1 F py 83 0.858021 3 C dxy
# 97 -0.779983 4 O s 4 -0.693317 1 F py
# 154 0.627740 6 F pz 153 0.623640 6 F py
# 37 0.618375 2 C py 72 -0.599952 3 C s
# 39 0.559265 2 C s 64 0.560283 3 C s
#
# Vector 163 Occ=0.000000D+00 E= 6.743729D+00
# MO Center= 9.7D-01, 1.0D+00, -5.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 107 1.278643 4 O dxz 109 -1.018629 4 O dyz
# 136 0.640295 5 O dxz 113 -0.636129 4 O dxz
# 115 0.511497 4 O dyz 138 -0.424833 5 O dyz
# 142 -0.334564 5 O dxz 134 0.303805 5 O dxx
# 137 -0.304678 5 O dyy 155 0.293335 6 F s
#
# Vector 164 Occ=0.000000D+00 E= 6.813973D+00
# MO Center= 4.4D-01, 2.5D-01, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.843784 5 O dxz 134 -0.710347 5 O dxx
# 137 0.694824 5 O dyy 138 -0.694866 5 O dyz
# 142 -0.485401 5 O dxz 143 -0.420797 5 O dyy
# 140 0.414313 5 O dxx 144 0.409845 5 O dyz
# 105 -0.400111 4 O dxx 108 0.369287 4 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.843033D+00
# MO Center= 1.2D+00, 1.3D+00, -2.3D-01, r^2= 7.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.230146 2 C s 110 0.993435 4 O dzz
# 130 -0.704490 5 O s 106 0.675407 4 O dxy
# 105 -0.605541 4 O dxx 126 -0.562922 5 O s
# 97 0.549610 4 O s 70 -0.523214 3 C py
# 116 -0.507811 4 O dzz 71 -0.484055 3 C pz
#
# Vector 166 Occ=0.000000D+00 E= 6.953297D+00
# MO Center= 5.2D-01, 3.8D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.958750 5 O dxz 138 -0.820036 5 O dyz
# 107 -0.751172 4 O dxz 142 -0.684828 5 O dxz
# 109 0.677679 4 O dyz 84 -0.628942 3 C dxz
# 137 -0.593229 5 O dyy 144 0.573957 5 O dyz
# 134 0.507737 5 O dxx 113 0.486755 4 O dxz
#
# Vector 167 Occ=0.000000D+00 E= 7.062003D+00
# MO Center= 1.0D+00, 1.1D+00, -4.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.874312 4 O dyy 105 0.841637 4 O dxx
# 114 0.661559 4 O dyy 111 -0.657944 4 O dxx
# 85 0.577949 3 C dyy 138 -0.568386 5 O dyz
# 136 0.523039 5 O dxz 106 0.507973 4 O dxy
# 55 0.470034 2 C dxz 98 0.458683 4 O px
#
# Vector 168 Occ=0.000000D+00 E= 7.145389D+00
# MO Center= 7.8D-01, 7.7D-01, -6.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 1.598144 4 O s 83 -1.266995 3 C dxy
# 109 -1.208133 4 O dyz 85 -1.160357 3 C dyy
# 115 1.025607 4 O dyz 107 -0.949576 4 O dxz
# 82 -0.890062 3 C dxx 138 0.829264 5 O dyz
# 39 -0.796950 2 C s 113 0.799813 4 O dxz
#
# Vector 169 Occ=0.000000D+00 E= 7.189689D+00
# MO Center= 5.4D-01, 4.0D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.459392 5 O s 97 -2.493097 4 O s
# 70 1.837510 3 C py 129 1.575221 5 O pz
# 69 1.354524 3 C px 71 1.339626 3 C pz
# 101 -1.252948 4 O s 186 -1.257611 8 H s
# 39 1.231060 2 C s 64 -1.133021 3 C s
#
# Vector 170 Occ=0.000000D+00 E= 7.258165D+00
# MO Center= 9.2D-01, 9.2D-01, -6.6D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.845558 4 O s 126 3.465863 5 O s
# 72 2.336635 3 C s 43 -2.106707 2 C s
# 87 -1.846874 3 C dzz 85 -1.707253 3 C dyy
# 68 1.654086 3 C s 99 -1.569589 4 O py
# 130 -1.561848 5 O s 186 -1.487931 8 H s
#
# Vector 171 Occ=0.000000D+00 E= 7.335618D+00
# MO Center= 4.9D-01, 3.2D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.038520 2 C s 97 -1.896522 4 O s
# 87 1.652465 3 C dzz 128 -1.413803 5 O py
# 126 -1.357855 5 O s 144 -1.336895 5 O dyz
# 138 1.222225 5 O dyz 186 -1.178402 8 H s
# 35 -1.133689 2 C s 68 -1.125039 3 C s
#
# Vector 172 Occ=0.000000D+00 E= 7.449822D+00
# MO Center= 4.8D-01, 3.0D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.765960 3 C dyz 186 -1.511825 8 H s
# 126 1.382648 5 O s 84 1.326660 3 C dxz
# 135 -1.316437 5 O dxy 141 1.288156 5 O dxy
# 145 -0.892369 5 O dzz 115 0.832634 4 O dyz
# 128 -0.723331 5 O py 109 -0.708751 4 O dyz
#
# Vector 173 Occ=0.000000D+00 E= 8.681050D+00
# MO Center= -9.4D-02, -4.3D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.962661 2 C s 35 5.446467 2 C s
# 47 -3.152002 2 C dxx 50 -3.138420 2 C dyy
# 52 -3.151244 2 C dzz 53 -3.107463 2 C dxx
# 58 -3.086982 2 C dzz 56 -3.057484 2 C dyy
# 31 -1.784482 2 C s 68 -1.671629 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 8.791516D+00
# MO Center= 5.4D-01, 4.4D-01, -3.9D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.717047 3 C s 64 5.754271 3 C s
# 79 -3.095873 3 C dyy 76 -3.072803 3 C dxx
# 81 -3.055069 3 C dzz 82 -2.837233 3 C dxx
# 85 -2.841856 3 C dyy 87 -2.757746 3 C dzz
# 60 -1.736510 3 C s 101 -1.461851 4 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.012511D+00
# MO Center= -8.5D-01, -6.5D-01, 7.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.867065 1 F dxz 22 -0.649965 1 F dyz
# 165 -0.605962 6 F dxz 168 -0.532162 6 F dzz
# 21 0.500710 1 F dyy 166 0.494185 6 F dyy
# 19 -0.440215 1 F dxy 164 0.438841 6 F dxy
# 97 -0.433407 4 O s 26 -0.416446 1 F dxz
#
# Vector 176 Occ=0.000000D+00 E= 9.058768D+00
# MO Center= -8.6D-01, -3.6D-01, 9.0D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.937125 6 F dyz 163 0.556192 6 F dxx
# 20 0.550717 1 F dxz 22 -0.538706 1 F dyz
# 165 0.505487 6 F dxz 23 0.469282 1 F dzz
# 18 -0.462218 1 F dxx 173 -0.449098 6 F dyz
# 166 -0.410985 6 F dyy 164 0.405486 6 F dxy
#
# Vector 177 Occ=0.000000D+00 E= 9.106541D+00
# MO Center= -8.6D-01, -3.5D-01, 9.2D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 164 -0.972560 6 F dxy 20 0.884667 1 F dxz
# 68 0.769101 3 C s 39 -0.742546 2 C s
# 167 -0.654689 6 F dyz 176 -0.632464 7 H s
# 57 -0.572736 2 C dyz 97 0.511705 4 O s
# 168 0.513570 6 F dzz 126 -0.505354 5 O s
#
# Vector 178 Occ=0.000000D+00 E= 9.135102D+00
# MO Center= -8.2D-01, -8.0D-01, 5.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.912493 3 C s 165 0.860828 6 F dxz
# 18 0.691778 1 F dxx 20 0.691518 1 F dxz
# 167 0.666801 6 F dyz 23 -0.633423 1 F dzz
# 19 -0.493748 1 F dxy 176 -0.477591 7 H s
# 171 -0.459444 6 F dxz 24 -0.386189 1 F dxx
#
# Vector 179 Occ=0.000000D+00 E= 9.148039D+00
# MO Center= -8.5D-01, -5.9D-01, 7.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 -0.880775 1 F dyz 19 0.847095 1 F dxy
# 163 -0.663849 6 F dxx 166 0.535414 6 F dyy
# 72 -0.521128 3 C s 68 -0.513208 3 C s
# 43 0.493075 2 C s 167 0.493664 6 F dyz
# 25 -0.466004 1 F dxy 28 0.450119 1 F dyz
#
# Vector 180 Occ=0.000000D+00 E= 9.308359D+00
# MO Center= -8.4D-01, -4.6D-01, 8.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.060887 2 C s 68 -0.877016 3 C s
# 97 -0.711922 4 O s 168 0.704565 6 F dzz
# 22 -0.629836 1 F dyz 21 0.585207 1 F dyy
# 42 -0.566588 2 C pz 64 -0.553158 3 C s
# 166 -0.542801 6 F dyy 164 0.523835 6 F dxy
#
# Vector 181 Occ=0.000000D+00 E= 9.385676D+00
# MO Center= -8.4D-01, -5.5D-01, 7.8D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 -0.946770 6 F dxz 20 0.910727 1 F dxz
# 164 0.720684 6 F dxy 97 -0.684652 4 O s
# 56 0.630066 2 C dyy 171 0.624261 6 F dxz
# 126 0.598633 5 O s 26 -0.595184 1 F dxz
# 58 -0.584888 2 C dzz 21 -0.533550 1 F dyy
#
# Vector 182 Occ=0.000000D+00 E= 9.511649D+00
# MO Center= -8.3D-01, -5.2D-01, 7.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.952692 2 C s 58 -0.900101 2 C dzz
# 19 -0.854495 1 F dxy 167 0.760812 6 F dyz
# 22 0.725279 1 F dyz 64 0.692392 3 C s
# 56 -0.620773 2 C dyy 25 0.597547 1 F dxy
# 163 -0.588133 6 F dxx 173 -0.565520 6 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.741982D+00
# MO Center= -8.6D-01, -4.6D-01, 8.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 -1.723108 6 F s 10 1.578831 1 F s
# 68 1.012785 3 C s 19 -0.979567 1 F dxy
# 164 -0.984258 6 F dxy 41 0.961360 2 C py
# 37 0.906940 2 C py 165 -0.884673 6 F dxz
# 170 0.867817 6 F dxy 25 0.857935 1 F dxy
#
# Vector 184 Occ=0.000000D+00 E= 9.749805D+00
# MO Center= -8.3D-01, -6.0D-01, 7.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.059938 2 C s 10 1.928822 1 F s
# 155 1.764144 6 F s 53 -1.384794 2 C dxx
# 56 -1.365319 2 C dyy 43 -1.218265 2 C s
# 58 -1.219163 2 C dzz 19 -0.970632 1 F dxy
# 126 -0.881192 5 O s 12 0.867289 1 F py
#
# Vector 185 Occ=0.000000D+00 E= 1.757717D+01
# MO Center= 5.3D-01, 3.7D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.807292 5 O s 126 4.663241 5 O s
# 93 3.927792 4 O s 97 3.079854 4 O s
# 134 -2.859629 5 O dxx 137 -2.853272 5 O dyy
# 139 -2.865245 5 O dzz 72 2.538733 3 C s
# 145 -2.285586 5 O dzz 140 -2.257083 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.777853D+01
# MO Center= 1.0D+00, 1.0D+00, -5.6D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.560443 4 O s 97 6.268812 4 O s
# 122 -3.803594 5 O s 126 -3.734203 5 O s
# 105 -2.869071 4 O dxx 108 -2.871811 4 O dyy
# 110 -2.866280 4 O dzz 116 -2.433869 4 O dzz
# 111 -2.398758 4 O dxx 114 -2.358622 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.288229D+01
# MO Center= -8.7D-01, -3.7D-01, 9.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.539240 6 F s 6 -5.389426 1 F s
# 155 4.193744 6 F s 10 -3.404643 1 F s
# 163 -2.592576 6 F dxx 166 -2.599089 6 F dyy
# 168 -2.592248 6 F dzz 18 2.131408 1 F dxx
# 21 2.135437 1 F dyy 23 2.140609 1 F dzz
#
# Vector 188 Occ=0.000000D+00 E= 2.309598D+01
# MO Center= -8.6D-01, -7.2D-01, 6.6D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.507723 1 F s 151 5.359262 6 F s
# 10 4.639127 1 F s 155 3.822648 6 F s
# 43 3.591201 2 C s 18 -2.610876 1 F dxx
# 21 -2.603142 1 F dyy 23 -2.605201 1 F dzz
# 72 -2.227508 3 C s 27 -2.180762 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.529952D+01
# MO Center= 3.1D-01, 9.3D-02, 8.4D-03, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.622610 3 C s 39 7.464670 2 C s
# 64 4.519721 3 C s 60 -3.534385 3 C s
# 35 3.373230 2 C s 31 -2.883852 2 C s
# 82 -2.323594 3 C dxx 87 -2.266348 3 C dzz
# 85 -2.206206 3 C dyy 76 -2.165630 3 C dxx
#
# Vector 190 Occ=0.000000D+00 E= 3.571530D+01
# MO Center= 1.8D-01, -8.2D-02, 2.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.651481 2 C s 68 -8.366509 3 C s
# 31 -3.574313 2 C s 35 3.244739 2 C s
# 53 -2.984187 2 C dxx 58 -2.991876 2 C dzz
# 56 -2.974454 2 C dyy 60 2.898014 3 C s
# 64 -2.706800 3 C s 87 2.420279 3 C dzz
#
# Vector 191 Occ=0.000000D+00 E= 6.680030D+01
# MO Center= 6.0D-01, 4.7D-01, -1.2D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.456405 5 O s 126 4.226154 5 O s
# 97 3.543485 4 O s 118 -3.537031 5 O s
# 93 3.046399 4 O s 72 2.845455 3 C s
# 89 -2.474378 4 O s 117 2.218576 5 O s
# 130 -2.123658 5 O s 145 -1.952630 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.731339D+01
# MO Center= 9.3D-01, 9.3D-01, -6.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.047847 4 O s 93 4.237783 4 O s
# 126 -4.185788 5 O s 89 -3.569651 4 O s
# 122 -2.980699 5 O s 118 2.502617 5 O s
# 88 2.225168 4 O s 116 -2.113722 4 O dzz
# 111 -2.093566 4 O dxx 114 -2.061170 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.478899D+01
# MO Center= -8.7D-01, -3.5D-01, 9.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.042036 6 F s 155 3.590726 6 F s
# 6 -3.256987 1 F s 147 -3.259095 6 F s
# 10 -2.840177 1 F s 2 2.621654 1 F s
# 146 2.145989 6 F s 1 -1.726167 1 F s
# 169 -1.635628 6 F dxx 174 -1.640592 6 F dzz
#
# Vector 194 Occ=0.000000D+00 E= 8.549713D+01
# MO Center= -8.6D-01, -7.4D-01, 6.5D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.089489 1 F s 10 4.081540 1 F s
# 43 3.337323 2 C s 2 -3.299112 1 F s
# 151 3.292496 6 F s 155 3.294390 6 F s
# 147 -2.653974 6 F s 1 2.154453 1 F s
# 72 -2.082829 3 C s 146 1.733302 6 F s
#
#
# center of mass
# --------------
# x = -0.04513575 y = 0.00171461 z = 0.04509673
#
# moments of inertia (a.u.)
# ------------------
# 625.328772375813 -165.781556800712 141.931562866548
# -165.781556800712 556.373823963411 16.268134414141
# 141.931562866548 16.268134414141 484.906441705130
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.217963 -0.014192 -0.014192 -0.189579
# 1 0 1 0 -1.109986 -0.373041 -0.373041 -0.363903
# 1 0 0 1 0.009903 -0.165181 -0.165181 0.340265
#
# 2 2 0 0 -26.074447 -64.277847 -64.277847 102.481247
# 2 1 1 0 -2.721172 -41.728776 -41.728776 80.736381
# 2 1 0 1 2.637211 34.322727 34.322727 -66.008244
# 2 0 2 0 -26.495541 -81.616051 -81.616051 136.736560
# 2 0 1 1 0.666993 4.571909 4.571909 -8.476826
# 2 0 0 2 -24.271387 -101.551324 -101.551324 178.831260
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.550530 -2.735237 0.278611 0.000599 -0.000011 -0.000792
# 2 C -0.144489 -0.790043 1.286504 -0.001225 0.000872 0.000162
# 3 C 1.034751 0.808964 -0.834166 -0.000185 0.000513 0.002899
# 4 O 2.343162 2.576119 -0.335663 -0.000598 0.000002 0.000728
# 5 O 0.535107 0.050484 -3.203734 -0.000929 -0.002557 -0.001590
# 6 F -1.700202 0.678795 2.679623 0.001343 0.000648 -0.000569
# 7 H 1.303517 -1.605062 2.501016 0.000593 -0.000328 -0.000439
# 8 H -0.604250 -1.377209 -3.183701 0.000403 0.000861 -0.000400
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 7.93 |
# ----------------------------------------
# | WALL | 0.01 | 7.95 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -427.70188529 -3.5D-04 0.00247 0.00081 0.01529 0.04386 166.7 11 -427.70228655 -3.8D-06 0.00012 0.00005 0.00372 0.00759 599.6
# 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 1.37510 0.00009
# 2 Stretch 2 3 1.53987 0.00008
# 3 Stretch 2 6 1.35784 0.00004
# 4 Stretch 2 7 1.08714 0.00000
# 5 Stretch 3 4 1.19408 0.00008
# 6 Stretch 3 5 1.33958 -0.00001
# 7 Stretch 5 8 0.96764 -0.00012
# 8 Bend 1 2 3 110.29963 -0.00001
# 9 Bend 1 2 6 107.41078 -0.00000
# 10 Bend 1 2 7 108.91552 -0.00004
# 11 Bend 2 3 4 120.62059 0.00002
# 12 Bend 2 3 5 115.82039 -0.00003
# 13 Bend 3 2 6 109.02676 0.00002
# 14 Bend 3 2 7 111.64795 0.00002
# 15 Bend 3 5 8 110.27621 0.00002
# 16 Bend 4 3 5 123.55675 0.00000
# 17 Bend 6 2 7 109.44277 0.00001
# 18 Torsion 1 2 3 4 -161.55384 0.00005
# 19 Torsion 1 2 3 5 18.97551 -0.00002
# 20 Torsion 2 3 5 8 -3.70737 -0.00000
# 21 Torsion 4 3 2 6 80.73374 0.00004
# 22 Torsion 4 3 2 7 -40.30987 0.00001
# 23 Torsion 4 3 5 8 176.83927 -0.00007
# 24 Torsion 5 3 2 6 -98.73691 -0.00002
# 25 Torsion 5 3 2 7 140.21947 -0.00006
#
# 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=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 600.5
# Time prior to 1st pass: 600.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.7022863290 -6.77D+02 1.73D-05 4.90D-06 604.5
# d= 0,ls=0.0,diis 2 -427.7022871401 -8.11D-07 2.59D-06 2.34D-07 608.8
#
#
# Total DFT energy = -427.702287140069
# One electron energy = -1083.514875971024
# Coulomb energy = 456.521942336370
# Exchange-Corr. energy = -49.706910514796
# Nuclear repulsion energy = 248.997557009381
#
# Numeric. integr. density = 47.999993538003
#
# Total iterative time = 8.3s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474262D+01
# MO Center= -6.3D-01, -1.6D+00, 1.7D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548708 1 F s 2 0.466971 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473503D+01
# MO Center= -1.0D+00, 3.1D-01, 1.3D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548703 6 F s 147 0.467001 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921543D+01
# MO Center= 1.7D-01, 1.2D-01, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552669 5 O s 118 0.463400 5 O s
# 126 0.032142 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.915661D+01
# MO Center= 1.4D+00, 1.2D+00, -1.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552649 4 O s 89 0.463425 4 O s
# 97 0.037547 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038348D+01
# MO Center= -5.7D-02, -4.3D-01, 6.8D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565407 2 C s 31 0.453259 2 C s
# 39 0.083806 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.034824D+01
# MO Center= 5.9D-01, 4.0D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565225 3 C s 60 0.453201 3 C s
# 68 0.079461 3 C s 64 0.026975 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.301915D+00
# MO Center= -7.0D-01, -6.6D-01, 6.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.394628 1 F s 151 0.362302 6 F s
# 10 0.295393 1 F s 155 0.264131 6 F s
# 35 0.158763 2 C s 2 -0.131946 1 F s
# 147 -0.120891 6 F s 1 -0.085924 1 F s
# 146 -0.078711 6 F s 31 -0.066820 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.244175D+00
# MO Center= -7.6D-01, -5.4D-01, 7.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -0.432792 6 F s 6 0.402524 1 F s
# 155 -0.291379 6 F s 10 0.277417 1 F s
# 147 0.142227 6 F s 2 -0.132559 1 F s
# 146 0.092548 6 F s 1 -0.086236 1 F s
# 37 -0.069100 2 C py 33 -0.052899 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.147027D+00
# MO Center= 4.7D-01, 3.4D-01, -1.0D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.416656 5 O s 93 0.252358 4 O s
# 126 0.245630 5 O s 64 0.230426 3 C s
# 118 -0.139382 5 O s 97 0.135354 4 O s
# 68 0.102894 3 C s 60 -0.097965 3 C s
# 117 -0.090416 5 O s 89 -0.085667 4 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.070339D+00
# MO Center= 8.2D-01, 6.6D-01, -6.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.414230 4 O s 122 -0.318488 5 O s
# 97 0.271583 4 O s 126 -0.188876 5 O s
# 89 -0.141517 4 O s 118 0.106137 5 O s
# 64 0.099605 3 C s 88 -0.091936 4 O s
# 65 0.087551 3 C px 66 0.082816 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.764803D-01
# MO Center= -6.9D-02, -3.2D-01, 4.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.431478 2 C s 64 0.181374 3 C s
# 151 -0.168024 6 F s 6 -0.164585 1 F s
# 155 -0.154667 6 F s 10 -0.152660 1 F s
# 31 -0.139426 2 C s 93 -0.115561 4 O s
# 43 -0.109302 2 C s 8 0.100931 1 F py
#
# Vector 12 Occ=2.000000D+00 E=-6.636505D-01
# MO Center= 1.2D-01, 3.5D-02, -1.0D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.267205 3 C s 125 0.185337 5 O pz
# 123 0.161878 5 O px 124 0.159230 5 O py
# 93 -0.144086 4 O s 186 -0.143778 8 H s
# 97 -0.133533 4 O s 185 -0.127167 8 H s
# 121 0.126101 5 O pz 129 0.123963 5 O pz
#
# Vector 13 Occ=2.000000D+00 E=-6.286638D-01
# MO Center= -1.4D-01, -3.3D-01, 2.0D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.179475 1 F pz 67 -0.150200 3 C pz
# 13 0.149140 1 F pz 38 0.144763 2 C pz
# 153 -0.142424 6 F py 37 -0.131830 2 C py
# 5 0.124817 1 F pz 124 0.112706 5 O py
# 157 -0.113061 6 F py 64 -0.110349 3 C s
#
# Vector 14 Occ=2.000000D+00 E=-5.987979D-01
# MO Center= -3.1D-01, -4.7D-01, 8.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.218688 2 C px 154 0.196064 6 F pz
# 8 -0.174961 1 F py 158 0.156559 6 F pz
# 32 0.148690 2 C px 12 -0.144908 1 F py
# 150 0.135939 6 F pz 176 0.130143 7 H s
# 39 0.129011 2 C s 4 -0.121333 1 F py
#
# Vector 15 Occ=2.000000D+00 E=-5.939690D-01
# MO Center= -6.8D-01, -6.2D-01, 6.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 -0.238564 6 F px 8 0.224496 1 F py
# 156 -0.179806 6 F px 37 -0.176879 2 C py
# 12 0.169315 1 F py 148 -0.164624 6 F px
# 7 0.160916 1 F px 4 0.154992 1 F py
# 38 -0.137073 2 C pz 155 0.134509 6 F s
#
# Vector 16 Occ=2.000000D+00 E=-4.967113D-01
# MO Center= 7.2D-01, 5.3D-01, -1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.253997 4 O s 93 0.222863 4 O s
# 94 0.204317 4 O px 95 0.173646 4 O py
# 9 -0.170007 1 F pz 13 -0.146185 1 F pz
# 90 0.145844 4 O px 64 -0.144864 3 C s
# 98 0.138026 4 O px 91 0.125327 4 O py
#
# Vector 17 Occ=2.000000D+00 E=-4.932562D-01
# MO Center= -9.4D-02, 1.2D-01, -5.7D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.211159 6 F py 157 0.177671 6 F py
# 124 0.160146 5 O py 7 0.157964 1 F px
# 149 0.147110 6 F py 95 0.140689 4 O py
# 11 0.131333 1 F px 65 -0.126457 3 C px
# 128 0.126002 5 O py 154 -0.114018 6 F pz
#
# Vector 18 Occ=2.000000D+00 E=-4.755184D-01
# MO Center= -5.8D-03, -2.0D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.183987 1 F px 9 -0.171997 1 F pz
# 125 -0.167303 5 O pz 11 0.162749 1 F px
# 65 0.158616 3 C px 13 -0.150976 1 F pz
# 123 0.143511 5 O px 152 0.140179 6 F px
# 95 -0.133135 4 O py 129 -0.132232 5 O pz
#
# Vector 19 Occ=2.000000D+00 E=-4.678339D-01
# MO Center= -2.3D-01, -6.7D-02, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.266112 6 F pz 158 0.231458 6 F pz
# 150 0.185634 6 F pz 9 -0.179111 1 F pz
# 13 -0.159560 1 F pz 94 -0.153441 4 O px
# 8 0.150928 1 F py 66 0.137302 3 C py
# 12 0.133224 1 F py 5 -0.125761 1 F pz
#
# Vector 20 Occ=2.000000D+00 E=-4.521704D-01
# MO Center= -3.7D-01, -6.4D-01, 7.1D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.279890 1 F px 11 0.253210 1 F px
# 153 -0.207998 6 F py 3 0.196048 1 F px
# 8 -0.187856 1 F py 157 -0.182515 6 F py
# 12 -0.163249 1 F py 149 -0.144257 6 F py
# 126 -0.139865 5 O s 4 -0.130928 1 F py
#
# Vector 21 Occ=2.000000D+00 E=-4.409601D-01
# MO Center= -4.2D-01, -1.4D-01, 2.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.226907 6 F px 9 0.216666 1 F pz
# 156 0.202704 6 F px 13 0.191560 1 F pz
# 153 0.182682 6 F py 124 -0.165897 5 O py
# 157 0.161621 6 F py 148 0.158292 6 F px
# 5 0.150880 1 F pz 149 0.127732 6 F py
#
# Vector 22 Occ=2.000000D+00 E=-4.049345D-01
# MO Center= 7.4D-02, 4.4D-02, 2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.200771 6 F pz 158 0.180767 6 F pz
# 96 0.177337 4 O pz 176 -0.159557 7 H s
# 100 0.150094 4 O pz 150 0.140818 6 F pz
# 38 -0.138209 2 C pz 153 -0.129387 6 F py
# 126 0.127316 5 O s 67 0.124804 3 C pz
#
# Vector 23 Occ=2.000000D+00 E=-3.629055D-01
# MO Center= 7.3D-01, 6.2D-01, -9.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.241489 5 O px 127 0.217634 5 O px
# 94 -0.214330 4 O px 95 0.210749 4 O py
# 124 -0.207566 5 O py 128 -0.184546 5 O py
# 98 -0.179102 4 O px 99 0.174112 4 O py
# 119 0.164392 5 O px 90 -0.145502 4 O px
#
# Vector 24 Occ=2.000000D+00 E=-3.187799D-01
# MO Center= 9.6D-01, 7.9D-01, -2.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.358995 4 O pz 100 0.314278 4 O pz
# 92 0.248208 4 O pz 125 0.139950 5 O pz
# 38 0.115641 2 C pz 35 -0.110435 2 C s
# 95 -0.107958 4 O py 84 0.104807 3 C dxz
# 129 0.101079 5 O pz 99 -0.097590 4 O py
#
# Vector 25 Occ=0.000000D+00 E=-5.341228D-02
# MO Center= 5.6D-01, 3.8D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.371731 2 C s 69 0.367510 3 C px
# 178 -0.341251 7 H s 70 -0.292327 3 C py
# 65 0.246760 3 C px 177 -0.227747 7 H s
# 66 -0.224685 3 C py 44 0.221399 2 C px
# 99 0.202952 4 O py 98 -0.199055 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.109914D-02
# MO Center= -3.6D-01, -1.1D+00, -1.0D+00, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.279862 2 C s 188 -1.087131 8 H s
# 178 -0.996292 7 H s 72 -0.460600 3 C s
# 44 0.420378 2 C px 75 -0.292022 3 C pz
# 45 0.272491 2 C py 187 -0.253957 8 H s
# 130 0.243767 5 O s 101 0.213387 4 O s
#
# Vector 27 Occ=0.000000D+00 E= 4.622747D-03
# MO Center= 8.2D-01, -1.2D+00, 1.1D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.513199 2 C s 178 -3.069705 7 H s
# 72 -1.566429 3 C s 188 1.211700 8 H s
# 44 0.727467 2 C px 177 -0.529495 7 H s
# 39 0.470663 2 C s 46 0.439358 2 C pz
# 74 0.357257 3 C py 187 0.284768 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 3.347050D-02
# MO Center= 5.6D-01, -1.0D-01, 1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.491650 2 C s 72 -1.898767 3 C s
# 45 1.407221 2 C py 101 -1.381632 4 O s
# 68 1.146966 3 C s 75 -1.010977 3 C pz
# 39 -0.998254 2 C s 73 0.931657 3 C px
# 74 0.869480 3 C py 44 0.863635 2 C px
#
# Vector 29 Occ=0.000000D+00 E= 3.818122D-02
# MO Center= -4.5D-01, 1.1D-01, 9.4D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.424699 3 C s 159 -1.262807 6 F s
# 39 1.222577 2 C s 44 -1.169810 2 C px
# 43 -0.720589 2 C s 46 0.624157 2 C pz
# 45 0.485687 2 C py 75 0.422593 3 C pz
# 101 -0.366640 4 O s 178 0.354352 7 H s
#
# Vector 30 Occ=0.000000D+00 E= 6.149081D-02
# MO Center= 1.9D-01, 1.2D-02, -5.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.648688 2 C s 72 2.625451 3 C s
# 188 -2.186030 8 H s 101 -1.548846 4 O s
# 178 -1.444809 7 H s 68 1.101088 3 C s
# 39 1.051709 2 C s 14 -1.008773 1 F s
# 75 -1.002915 3 C pz 130 -0.922732 5 O s
#
# Vector 31 Occ=0.000000D+00 E= 7.478509D-02
# MO Center= 1.0D-01, 3.8D-02, -3.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 2.519768 2 C pz 75 -2.279659 3 C pz
# 73 -2.159360 3 C px 44 2.016725 2 C px
# 178 -1.991903 7 H s 72 1.856904 3 C s
# 130 -1.461997 5 O s 68 1.143848 3 C s
# 101 0.959172 4 O s 39 -0.818391 2 C s
#
# Vector 32 Occ=0.000000D+00 E= 8.075555D-02
# MO Center= 3.7D-01, 1.3D-01, -4.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 2.022913 3 C px 46 1.785884 2 C pz
# 75 -1.239604 3 C pz 178 -1.073232 7 H s
# 44 -1.005195 2 C px 188 0.709973 8 H s
# 43 0.643461 2 C s 187 -0.632387 8 H s
# 130 0.562105 5 O s 102 -0.445828 4 O px
#
# Vector 33 Occ=0.000000D+00 E= 8.701721D-02
# MO Center= 5.9D-01, 1.4D-01, -5.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.197742 3 C s 43 -5.333643 2 C s
# 74 -4.404148 3 C py 130 -2.722550 5 O s
# 73 -2.094788 3 C px 46 1.987616 2 C pz
# 188 -1.861169 8 H s 187 0.972527 8 H s
# 159 -0.944854 6 F s 178 -0.942491 7 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.040146D-01
# MO Center= 4.4D-01, -5.4D-02, 1.0D+00, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.878029 7 H s 43 -3.943899 2 C s
# 46 -3.264479 2 C pz 75 -2.726397 3 C pz
# 72 -2.443364 3 C s 101 2.248676 4 O s
# 44 -1.947347 2 C px 130 -1.854214 5 O s
# 188 -1.755849 8 H s 45 1.332778 2 C py
#
# Vector 35 Occ=0.000000D+00 E= 1.155997D-01
# MO Center= 2.0D-01, -5.1D-01, -4.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.500504 3 C s 43 -8.713909 2 C s
# 75 3.584158 3 C pz 46 3.545316 2 C pz
# 178 -3.207596 7 H s 45 -3.077657 2 C py
# 73 -2.435216 3 C px 74 -1.743780 3 C py
# 68 -1.558361 3 C s 187 -1.562558 8 H s
#
# Vector 36 Occ=0.000000D+00 E= 1.218901D-01
# MO Center= -2.5D-01, -6.0D-01, -5.8D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.236288 2 C s 187 2.068034 8 H s
# 178 -2.043383 7 H s 188 -1.740521 8 H s
# 75 -1.309390 3 C pz 72 -1.210759 3 C s
# 130 -1.186320 5 O s 68 -1.145912 3 C s
# 44 1.079193 2 C px 45 -0.840279 2 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.266900D-01
# MO Center= 3.2D-01, -2.3D-01, 4.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.123465 2 C s 72 -27.718571 3 C s
# 75 -6.503095 3 C pz 46 -5.687311 2 C pz
# 45 4.324108 2 C py 74 4.110016 3 C py
# 44 3.902427 2 C px 73 3.255904 3 C px
# 178 -2.224984 7 H s 68 -1.867987 3 C s
#
# Vector 38 Occ=0.000000D+00 E= 1.406671D-01
# MO Center= 1.8D-01, -7.3D-01, 7.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.335696 2 C s 72 -5.777906 3 C s
# 39 4.795086 2 C s 177 -2.534592 7 H s
# 44 2.226200 2 C px 75 -1.957949 3 C pz
# 46 -1.136421 2 C pz 45 0.957179 2 C py
# 178 0.924993 7 H s 74 0.868405 3 C py
#
# Vector 39 Occ=0.000000D+00 E= 1.678679D-01
# MO Center= 6.1D-02, -6.4D-02, 6.9D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.247210 2 C s 39 3.691842 2 C s
# 72 -1.783569 3 C s 177 -1.688819 7 H s
# 75 -1.349736 3 C pz 159 -1.179257 6 F s
# 68 -1.132616 3 C s 178 -1.106850 7 H s
# 130 -0.977545 5 O s 44 0.970384 2 C px
#
# Vector 40 Occ=0.000000D+00 E= 1.954336D-01
# MO Center= 1.4D-01, 6.9D-02, -3.1D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.642984 3 C s 43 -11.068572 2 C s
# 39 3.733429 2 C s 46 3.414026 2 C pz
# 130 -2.922099 5 O s 45 -2.478388 2 C py
# 75 2.468656 3 C pz 74 -2.156992 3 C py
# 73 -1.854748 3 C px 178 -1.857891 7 H s
#
# Vector 41 Occ=0.000000D+00 E= 1.976567D-01
# MO Center= -1.3D-01, -1.3D-01, -1.5D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.765893 2 C s 72 -11.137139 3 C s
# 68 4.684220 3 C s 46 -3.714480 2 C pz
# 133 -2.566303 5 O pz 74 1.896735 3 C py
# 75 -1.671815 3 C pz 188 -1.635918 8 H s
# 73 1.429972 3 C px 45 1.326696 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 2.101269D-01
# MO Center= 1.9D-01, 2.2D-01, 4.2D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.221866 3 C s 68 4.010144 3 C s
# 43 -3.980401 2 C s 101 -3.360045 4 O s
# 103 1.441712 4 O py 102 1.173168 4 O px
# 159 -1.140689 6 F s 177 1.143951 7 H s
# 75 1.010686 3 C pz 14 0.904979 1 F s
#
# Vector 43 Occ=0.000000D+00 E= 2.176292D-01
# MO Center= 3.7D-01, 1.6D-01, -2.2D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.407959 2 C s 72 -11.712292 3 C s
# 44 3.248435 2 C px 177 -3.233315 7 H s
# 178 -2.873396 7 H s 75 -2.565030 3 C pz
# 45 1.762811 2 C py 68 1.354766 3 C s
# 130 1.126273 5 O s 73 1.041899 3 C px
#
# Vector 44 Occ=0.000000D+00 E= 2.302495D-01
# MO Center= 3.4D-01, 6.4D-01, 3.1D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.089048 2 C s 72 -3.233921 3 C s
# 130 3.102883 5 O s 39 -2.606145 2 C s
# 75 -2.373631 3 C pz 187 -2.233913 8 H s
# 101 -1.790804 4 O s 103 1.584710 4 O py
# 159 1.551256 6 F s 104 1.351943 4 O pz
#
# Vector 45 Occ=0.000000D+00 E= 2.551651D-01
# MO Center= 2.3D-01, -2.1D-01, -5.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.387710 2 C s 72 2.503560 3 C s
# 14 -2.220044 1 F s 73 -2.064470 3 C px
# 16 -1.860134 1 F py 43 -1.863451 2 C s
# 159 -1.861636 6 F s 102 1.824364 4 O px
# 35 -1.488594 2 C s 40 -1.134256 2 C px
#
# Vector 46 Occ=0.000000D+00 E= 2.706835D-01
# MO Center= 7.4D-01, 2.9D-01, -1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.719113 2 C s 39 3.325134 2 C s
# 101 -2.666944 4 O s 131 -2.432547 5 O px
# 73 2.079778 3 C px 75 -2.056045 3 C pz
# 132 -1.971893 5 O py 14 -1.948590 1 F s
# 187 -1.705044 8 H s 188 -1.706151 8 H s
#
# Vector 47 Occ=0.000000D+00 E= 2.785603D-01
# MO Center= 1.5D-01, 4.4D-01, -1.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.142634 2 C s 72 -9.319616 3 C s
# 39 -4.282885 2 C s 74 3.855934 3 C py
# 44 2.451575 2 C px 75 -2.111532 3 C pz
# 14 1.924500 1 F s 103 -1.788344 4 O py
# 132 -1.661838 5 O py 177 -1.445322 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 2.867828D-01
# MO Center= -1.1D-01, 3.0D-01, -1.6D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.023938 3 C s 43 -12.774314 2 C s
# 130 -6.180077 5 O s 68 5.526103 3 C s
# 101 -4.620721 4 O s 75 4.007314 3 C pz
# 73 -3.445890 3 C px 187 3.212533 8 H s
# 74 -2.773392 3 C py 46 2.415308 2 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.931860D-01
# MO Center= 3.4D-01, 8.7D-01, -5.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.051258 3 C s 43 -8.207879 2 C s
# 74 -3.969357 3 C py 75 2.923950 3 C pz
# 73 -2.220716 3 C px 39 -1.786138 2 C s
# 130 -1.721525 5 O s 133 -1.521944 5 O pz
# 104 -1.481087 4 O pz 46 1.453789 2 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.023022D-01
# MO Center= 1.5D-01, -2.0D-02, -1.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.099246 3 C s 43 5.718709 2 C s
# 101 3.926746 4 O s 187 -3.523415 8 H s
# 44 2.894435 2 C px 132 -2.703176 5 O py
# 130 2.543165 5 O s 68 -1.635532 3 C s
# 131 -1.554389 5 O px 159 1.551199 6 F s
#
# Vector 51 Occ=0.000000D+00 E= 3.101497D-01
# MO Center= 6.1D-01, 3.8D-01, -6.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.341672 5 O s 72 -7.402748 3 C s
# 68 -5.082942 3 C s 187 -4.023473 8 H s
# 75 3.528645 3 C pz 73 3.013551 3 C px
# 74 2.904776 3 C py 43 2.139061 2 C s
# 46 -2.101442 2 C pz 188 1.875010 8 H s
#
# Vector 52 Occ=0.000000D+00 E= 3.296803D-01
# MO Center= -6.2D-01, -5.7D-01, 5.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.999602 2 C s 72 -2.917489 3 C s
# 46 -2.841001 2 C pz 14 -1.990757 1 F s
# 74 1.537775 3 C py 160 1.501341 6 F px
# 16 1.331917 1 F py 130 -1.288677 5 O s
# 133 -1.040074 5 O pz 45 -1.027050 2 C py
#
# Vector 53 Occ=0.000000D+00 E= 3.404843D-01
# MO Center= -6.3D-01, 8.2D-02, 2.0D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.278546 5 O s 101 -2.993103 4 O s
# 45 -2.939134 2 C py 187 -2.700606 8 H s
# 178 -2.500698 7 H s 46 1.925928 2 C pz
# 39 1.800445 2 C s 74 1.728538 3 C py
# 133 1.657569 5 O pz 161 1.462425 6 F py
#
# Vector 54 Occ=0.000000D+00 E= 3.425547D-01
# MO Center= -2.7D-01, -6.5D-01, -5.9D-03, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.081921 2 C s 43 2.966987 2 C s
# 101 -2.912085 4 O s 159 -2.554103 6 F s
# 187 2.106872 8 H s 72 -1.825602 3 C s
# 44 1.792729 2 C px 17 1.778195 1 F pz
# 133 1.594161 5 O pz 14 -1.516453 1 F s
#
# Vector 55 Occ=0.000000D+00 E= 3.612195D-01
# MO Center= 8.4D-02, -8.8D-02, 1.5D+00, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.996545 2 C s 178 -7.176996 7 H s
# 39 5.271617 2 C s 46 4.215293 2 C pz
# 159 -3.827174 6 F s 177 -3.699477 7 H s
# 101 -3.428754 4 O s 44 2.857551 2 C px
# 14 -2.451621 1 F s 72 2.307204 3 C s
#
# Vector 56 Occ=0.000000D+00 E= 3.697889D-01
# MO Center= -5.3D-02, 3.7D-03, 1.2D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.292269 2 C s 72 -18.685235 3 C s
# 130 6.646024 5 O s 68 -6.280454 3 C s
# 39 6.032250 2 C s 159 -4.948711 6 F s
# 75 -4.037833 3 C pz 74 3.582625 3 C py
# 14 -3.263914 1 F s 46 -3.117774 2 C pz
#
# Vector 57 Occ=0.000000D+00 E= 3.922564D-01
# MO Center= -5.5D-01, -7.0D-01, -5.4D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.462876 2 C s 14 -6.477729 1 F s
# 72 -4.713365 3 C s 187 3.785354 8 H s
# 68 -3.316397 3 C s 159 2.812165 6 F s
# 16 -2.206164 1 F py 10 1.927936 1 F s
# 178 -1.708934 7 H s 39 1.411570 2 C s
#
# Vector 58 Occ=0.000000D+00 E= 4.175986D-01
# MO Center= 5.4D-01, 2.0D-01, 1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -10.384998 3 C s 39 9.579969 2 C s
# 101 6.124175 4 O s 177 -2.818540 7 H s
# 159 -2.699825 6 F s 43 2.529559 2 C s
# 35 -2.463504 2 C s 71 -2.260474 3 C pz
# 41 2.207261 2 C py 64 1.922206 3 C s
#
# Vector 59 Occ=0.000000D+00 E= 4.669543D-01
# MO Center= 2.9D-01, -3.2D-01, 6.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.495329 2 C s 14 -4.151957 1 F s
# 101 -3.788522 4 O s 130 -3.684276 5 O s
# 35 -3.411526 2 C s 68 3.323983 3 C s
# 177 -3.320863 7 H s 187 2.700873 8 H s
# 42 -2.665319 2 C pz 72 2.182066 3 C s
#
# Vector 60 Occ=0.000000D+00 E= 4.809887D-01
# MO Center= -3.9D-01, -6.3D-01, -1.2D+00, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 6.052788 8 H s 130 -1.905778 5 O s
# 132 1.870105 5 O py 131 1.758274 5 O px
# 41 -1.670364 2 C py 186 -1.634076 8 H s
# 39 -1.602301 2 C s 71 1.403179 3 C pz
# 10 -1.122187 1 F s 133 0.805213 5 O pz
#
# Vector 61 Occ=0.000000D+00 E= 5.200521D-01
# MO Center= 1.3D-01, -1.3D-01, 1.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.004357 2 C s 68 14.814009 3 C s
# 72 -14.509892 3 C s 14 -4.466106 1 F s
# 75 -3.891668 3 C pz 41 -3.806649 2 C py
# 64 -3.680016 3 C s 46 -3.372430 2 C pz
# 130 -3.302983 5 O s 70 -2.891530 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 5.360807D-01
# MO Center= 4.8D-01, -3.0D-01, 1.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.167713 3 C s 43 -9.079344 2 C s
# 72 8.803592 3 C s 130 -7.447008 5 O s
# 187 5.501354 8 H s 64 -3.894830 3 C s
# 101 -3.354801 4 O s 74 -2.515572 3 C py
# 87 -2.200639 3 C dzz 132 2.172916 5 O py
#
# Vector 63 Occ=0.000000D+00 E= 5.611880D-01
# MO Center= 2.4D-01, -3.9D-01, 6.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.575577 2 C s 72 -6.016767 3 C s
# 42 5.627833 2 C pz 68 5.175932 3 C s
# 177 -4.641213 7 H s 159 -2.901216 6 F s
# 14 2.178615 1 F s 44 2.012003 2 C px
# 70 -1.819684 3 C py 126 -1.749155 5 O s
#
# Vector 64 Occ=0.000000D+00 E= 5.703991D-01
# MO Center= 4.0D-01, 8.4D-02, -3.7D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.211883 2 C s 72 -8.827850 3 C s
# 39 -5.665175 2 C s 68 -3.603902 3 C s
# 40 3.212698 2 C px 177 -2.998612 7 H s
# 130 2.575156 5 O s 69 -2.233149 3 C px
# 41 -2.072054 2 C py 101 2.016045 4 O s
#
# Vector 65 Occ=0.000000D+00 E= 6.064450D-01
# MO Center= 3.4D-02, -2.8D-01, -5.2D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 14.876011 3 C s 39 -12.220492 2 C s
# 130 -7.942764 5 O s 14 5.365082 1 F s
# 72 5.356487 3 C s 64 -4.044985 3 C s
# 41 4.024781 2 C py 101 -3.682747 4 O s
# 35 3.572737 2 C s 187 2.913130 8 H s
#
# Vector 66 Occ=0.000000D+00 E= 6.182472D-01
# MO Center= -1.2D-01, -6.6D-02, 3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.084435 2 C s 159 -7.060763 6 F s
# 35 -4.816803 2 C s 40 -3.493113 2 C px
# 56 -2.671699 2 C dyy 58 -2.654020 2 C dzz
# 71 2.357054 3 C pz 53 -2.328152 2 C dxx
# 160 -2.035139 6 F px 42 1.945252 2 C pz
#
# Vector 67 Occ=0.000000D+00 E= 6.619871D-01
# MO Center= 6.9D-01, 4.1D-01, -8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.258091 3 C s 39 -8.175395 2 C s
# 101 -5.920011 4 O s 71 5.554534 3 C pz
# 130 5.160077 5 O s 97 -3.905460 4 O s
# 69 3.600290 3 C px 126 3.310478 5 O s
# 43 2.737974 2 C s 70 2.708486 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 6.634912D-01
# MO Center= 3.6D-01, -1.2D-01, 2.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 19.442003 2 C s 71 -4.359134 3 C pz
# 35 -4.314440 2 C s 40 3.063398 2 C px
# 177 -2.917678 7 H s 72 2.883412 3 C s
# 70 2.857984 3 C py 53 -2.359653 2 C dxx
# 159 -2.354434 6 F s 58 -2.132862 2 C dzz
#
# Vector 69 Occ=0.000000D+00 E= 6.865457D-01
# MO Center= 3.6D-01, 5.4D-01, -3.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.549981 2 C s 68 3.832222 3 C s
# 71 -3.484519 3 C pz 69 2.945843 3 C px
# 70 2.930215 3 C py 43 2.687801 2 C s
# 42 -2.224214 2 C pz 97 -2.185353 4 O s
# 101 -1.925353 4 O s 75 -1.914559 3 C pz
#
# Vector 70 Occ=0.000000D+00 E= 7.627300D-01
# MO Center= -3.3D-01, -3.6D-01, -8.6D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.868168 2 C s 14 -4.540370 1 F s
# 35 -3.815683 2 C s 42 -3.099945 2 C pz
# 69 2.902402 3 C px 159 -2.828704 6 F s
# 68 -2.710697 3 C s 43 2.556471 2 C s
# 40 -2.493450 2 C px 53 -2.181084 2 C dxx
#
# Vector 71 Occ=0.000000D+00 E= 7.956098D-01
# MO Center= -8.9D-02, -5.1D-02, -8.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.283620 2 C s 72 -5.278728 3 C s
# 14 -3.388798 1 F s 130 2.956471 5 O s
# 70 2.747158 3 C py 101 -2.679759 4 O s
# 97 -2.482896 4 O s 69 2.435880 3 C px
# 159 2.351147 6 F s 41 -2.303877 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 8.295581D-01
# MO Center= -4.8D-02, -1.2D-01, -1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.538577 2 C s 35 -3.737700 2 C s
# 40 -3.559891 2 C px 159 -3.526913 6 F s
# 14 -3.494039 1 F s 42 -2.995950 2 C pz
# 68 -2.525367 3 C s 58 -2.105575 2 C dzz
# 53 -1.973616 2 C dxx 56 -1.843675 2 C dyy
#
# Vector 73 Occ=0.000000D+00 E= 8.935120D-01
# MO Center= 4.3D-01, -2.6D-01, 2.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -6.505900 5 O s 68 6.005977 3 C s
# 69 -3.803107 3 C px 71 -3.705542 3 C pz
# 101 3.358501 4 O s 70 -3.207800 3 C py
# 97 2.776395 4 O s 64 -2.278547 3 C s
# 133 -2.185201 5 O pz 42 2.085297 2 C pz
#
# Vector 74 Occ=0.000000D+00 E= 9.512280D-01
# MO Center= 3.2D-01, 1.7D-01, -1.3D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.623282 5 O s 97 3.896107 4 O s
# 101 3.263287 4 O s 70 -3.071355 3 C py
# 68 -3.031644 3 C s 126 -2.956851 5 O s
# 69 -2.599423 3 C px 71 2.563264 3 C pz
# 186 2.059728 8 H s 127 1.990651 5 O px
#
# Vector 75 Occ=0.000000D+00 E= 9.724239D-01
# MO Center= 5.3D-01, 1.9D-01, -1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.395107 3 C s 43 9.727223 2 C s
# 130 6.653109 5 O s 97 -6.307115 4 O s
# 39 6.095487 2 C s 126 -4.665993 5 O s
# 68 -4.033690 3 C s 64 3.360267 3 C s
# 70 3.266074 3 C py 187 -2.937163 8 H s
#
# Vector 76 Occ=0.000000D+00 E= 1.003928D+00
# MO Center= 3.6D-01, 1.2D-01, -6.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -9.414620 3 C s 39 9.087456 2 C s
# 130 3.869930 5 O s 69 2.375178 3 C px
# 64 2.195432 3 C s 70 2.170054 3 C py
# 97 -2.041771 4 O s 41 1.785477 2 C py
# 43 1.777436 2 C s 72 -1.705118 3 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.018520D+00
# MO Center= 6.0D-01, 5.3D-01, -1.0D+00, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.847144 5 O s 39 2.738463 2 C s
# 128 -1.925025 5 O py 72 1.760463 3 C s
# 42 -1.523121 2 C pz 101 -1.382550 4 O s
# 14 -1.370481 1 F s 186 -1.303718 8 H s
# 41 -1.293921 2 C py 98 -1.295690 4 O px
#
# Vector 78 Occ=0.000000D+00 E= 1.045339D+00
# MO Center= 5.8D-01, 2.0D-01, -7.9D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.387508 4 O s 126 -4.370218 5 O s
# 43 4.162528 2 C s 72 -3.913285 3 C s
# 70 -2.448625 3 C py 71 -2.440988 3 C pz
# 129 -2.409368 5 O pz 41 2.262008 2 C py
# 42 2.253370 2 C pz 130 -2.088555 5 O s
#
# Vector 79 Occ=0.000000D+00 E= 1.056393D+00
# MO Center= 7.1D-01, 6.6D-01, -5.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.556191 5 O s 68 -4.514973 3 C s
# 39 4.439971 2 C s 72 4.137893 3 C s
# 97 -3.109793 4 O s 43 -2.942073 2 C s
# 129 2.598494 5 O pz 71 2.585393 3 C pz
# 69 2.333272 3 C px 70 2.120079 3 C py
#
# Vector 80 Occ=0.000000D+00 E= 1.082350D+00
# MO Center= 1.1D+00, 1.0D+00, -2.6D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.766929 4 O s 126 3.034414 5 O s
# 130 -2.939375 5 O s 68 -2.805798 3 C s
# 41 -1.900729 2 C py 99 -1.885038 4 O py
# 75 -1.820621 3 C pz 97 -1.736314 4 O s
# 74 -1.613974 3 C py 73 -1.405249 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 1.088210D+00
# MO Center= 2.8D-01, 9.9D-02, -1.9D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.988191 3 C s 126 -4.463600 5 O s
# 130 4.263134 5 O s 97 -4.128695 4 O s
# 72 -3.730596 3 C s 39 -3.065599 2 C s
# 55 2.435193 2 C dxz 155 2.293201 6 F s
# 41 -1.995226 2 C py 187 -1.888526 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.110365D+00
# MO Center= 1.2D+00, 2.0D-01, -3.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.006675 3 C s 43 -6.458984 2 C s
# 126 5.228568 5 O s 97 3.719135 4 O s
# 68 -3.404980 3 C s 101 -2.763551 4 O s
# 39 2.161823 2 C s 74 -1.807597 3 C py
# 41 1.767503 2 C py 75 1.758121 3 C pz
#
# Vector 83 Occ=0.000000D+00 E= 1.115219D+00
# MO Center= 2.1D-01, 2.1D-01, 5.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.409458 4 O s 39 4.935013 2 C s
# 42 -2.801459 2 C pz 69 2.587603 3 C px
# 70 2.231052 3 C py 53 -2.008404 2 C dxx
# 176 1.828729 7 H s 126 1.717607 5 O s
# 43 1.644999 2 C s 72 -1.597604 3 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.138149D+00
# MO Center= 5.3D-01, 5.7D-01, -3.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.925792 3 C s 43 4.860296 2 C s
# 39 4.834373 2 C s 126 -4.780833 5 O s
# 71 -3.109329 3 C pz 14 -3.028641 1 F s
# 97 -2.772735 4 O s 101 1.652287 4 O s
# 129 -1.647494 5 O pz 100 1.339626 4 O pz
#
# Vector 85 Occ=0.000000D+00 E= 1.167015D+00
# MO Center= 4.9D-01, 1.9D-01, -2.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.809548 3 C s 39 4.593589 2 C s
# 43 -4.350555 2 C s 97 -3.032381 4 O s
# 101 -3.017699 4 O s 42 -2.953103 2 C pz
# 69 2.873871 3 C px 70 2.756731 3 C py
# 68 2.375315 3 C s 57 -2.288630 2 C dyz
#
# Vector 86 Occ=0.000000D+00 E= 1.200752D+00
# MO Center= 1.1D-01, -4.0D-01, 7.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.192522 1 F s 41 5.018949 2 C py
# 159 -3.283381 6 F s 43 -2.975693 2 C s
# 42 2.950182 2 C pz 72 2.732874 3 C s
# 68 2.650779 3 C s 39 -2.162815 2 C s
# 10 1.809995 1 F s 126 -1.735771 5 O s
#
# Vector 87 Occ=0.000000D+00 E= 1.229898D+00
# MO Center= 1.6D-01, -3.0D-01, 2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.629298 3 C s 40 -4.346735 2 C px
# 39 -4.035237 2 C s 42 4.035160 2 C pz
# 126 -3.432046 5 O s 159 -2.944988 6 F s
# 155 -2.348845 6 F s 54 -2.184285 2 C dxy
# 70 -1.875009 3 C py 86 -1.441721 3 C dyz
#
# Vector 88 Occ=0.000000D+00 E= 1.258710D+00
# MO Center= 2.9D-01, 1.7D-02, 3.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 10.147484 4 O s 68 -8.800951 3 C s
# 39 4.317711 2 C s 126 -4.155179 5 O s
# 69 -3.982222 3 C px 71 -3.791332 3 C pz
# 70 -3.497138 3 C py 101 2.754170 4 O s
# 99 -2.195500 4 O py 83 -2.092706 3 C dxy
#
# Vector 89 Occ=0.000000D+00 E= 1.301094D+00
# MO Center= -6.3D-01, -8.8D-01, -1.9D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.389910 3 C s 43 5.995905 2 C s
# 14 -4.484759 1 F s 71 3.092141 3 C pz
# 10 3.037157 1 F s 126 2.601077 5 O s
# 40 -2.424575 2 C px 68 2.071406 3 C s
# 155 -1.880890 6 F s 46 -1.748659 2 C pz
#
# Vector 90 Occ=0.000000D+00 E= 1.313939D+00
# MO Center= -2.5D-01, -1.1D+00, 3.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.427572 2 C s 68 -6.272722 3 C s
# 10 3.291494 1 F s 14 -2.724244 1 F s
# 72 -2.104741 3 C s 178 -2.022259 7 H s
# 71 -1.792678 3 C pz 53 1.660671 2 C dxx
# 126 -1.437630 5 O s 58 1.298645 2 C dzz
#
# Vector 91 Occ=0.000000D+00 E= 1.324291D+00
# MO Center= -7.6D-01, 1.0D-01, 1.2D+00, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.419279 2 C s 72 -5.952075 3 C s
# 155 5.798281 6 F s 159 -4.444372 6 F s
# 10 -2.569872 1 F s 41 -2.468749 2 C py
# 151 -1.826274 6 F s 45 1.749727 2 C py
# 126 1.732303 5 O s 71 1.617925 3 C pz
#
# Vector 92 Occ=0.000000D+00 E= 1.343863D+00
# MO Center= -2.3D-01, -5.7D-02, -3.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.685566 3 C s 39 -4.683162 2 C s
# 64 -3.640063 3 C s 82 -2.495527 3 C dxx
# 87 -2.419624 3 C dzz 85 -2.372723 3 C dyy
# 187 -2.110119 8 H s 41 2.028579 2 C py
# 10 1.824201 1 F s 97 1.757394 4 O s
#
# Vector 93 Occ=0.000000D+00 E= 1.379488D+00
# MO Center= -9.6D-01, -2.0D-01, 6.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.154679 2 C s 68 3.166867 3 C s
# 72 -3.075847 3 C s 46 -1.853937 2 C pz
# 159 -1.440925 6 F s 187 -1.412653 8 H s
# 42 1.297068 2 C pz 158 -1.259347 6 F pz
# 14 -1.184571 1 F s 69 -1.122290 3 C px
#
# Vector 94 Occ=0.000000D+00 E= 1.388074D+00
# MO Center= -6.2D-01, -1.0D+00, 1.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.274583 3 C s 39 3.069111 2 C s
# 40 -2.881802 2 C px 187 -2.120450 8 H s
# 130 2.001992 5 O s 155 -1.953617 6 F s
# 10 -1.779784 1 F s 126 1.764996 5 O s
# 71 1.624093 3 C pz 101 1.594309 4 O s
#
# Vector 95 Occ=0.000000D+00 E= 1.405832D+00
# MO Center= -4.3D-01, -3.4D-01, 4.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.343158 3 C s 39 3.516883 2 C s
# 72 2.908849 3 C s 64 -2.551811 3 C s
# 130 -2.487047 5 O s 176 2.413772 7 H s
# 40 -2.375749 2 C px 35 -2.239873 2 C s
# 82 -2.196304 3 C dxx 85 -2.113332 3 C dyy
#
# Vector 96 Occ=0.000000D+00 E= 1.431043D+00
# MO Center= -4.8D-01, -3.1D-01, 5.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.429602 1 F s 72 2.556611 3 C s
# 35 -2.491755 2 C s 43 -2.460912 2 C s
# 155 2.454754 6 F s 56 -1.943079 2 C dyy
# 176 1.884620 7 H s 64 1.695852 3 C s
# 53 -1.677236 2 C dxx 58 -1.682243 2 C dzz
#
# Vector 97 Occ=0.000000D+00 E= 1.447979D+00
# MO Center= 1.1D-01, -1.7D-01, -1.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.048010 2 C s 68 9.475788 3 C s
# 101 -4.086123 4 O s 72 4.018948 3 C s
# 130 -3.734970 5 O s 64 -3.459680 3 C s
# 43 -3.338022 2 C s 87 -3.311946 3 C dzz
# 10 -3.291207 1 F s 155 -3.113356 6 F s
#
# Vector 98 Occ=0.000000D+00 E= 1.453541D+00
# MO Center= 2.7D-01, -7.4D-01, 1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.814558 2 C s 72 -5.410742 3 C s
# 68 5.049284 3 C s 177 -4.995015 7 H s
# 176 -4.424680 7 H s 42 3.863983 2 C pz
# 55 2.635541 2 C dxz 44 2.327608 2 C px
# 184 2.184606 7 H pz 40 2.131692 2 C px
#
# Vector 99 Occ=0.000000D+00 E= 1.493081D+00
# MO Center= 2.2D-01, 8.4D-02, -1.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.110746 3 C s 97 4.416696 4 O s
# 39 -4.128117 2 C s 10 3.523500 1 F s
# 87 -3.430748 3 C dzz 42 3.204064 2 C pz
# 64 -3.213872 3 C s 69 -3.194488 3 C px
# 70 -3.055032 3 C py 130 -2.104845 5 O s
#
# Vector 100 Occ=0.000000D+00 E= 1.511805D+00
# MO Center= -2.5D-01, -1.9D-01, 3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 21.821853 2 C s 35 -6.993965 2 C s
# 53 -5.298904 2 C dxx 58 -5.012563 2 C dzz
# 56 -4.872099 2 C dyy 14 -4.671559 1 F s
# 68 -4.433771 3 C s 159 -3.306852 6 F s
# 176 1.831906 7 H s 16 -1.726167 1 F py
#
# Vector 101 Occ=0.000000D+00 E= 1.527030D+00
# MO Center= 2.5D-01, 9.6D-02, -4.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.369228 3 C s 130 -4.581458 5 O s
# 85 -2.661812 3 C dyy 187 2.582171 8 H s
# 126 -2.231530 5 O s 82 -2.212111 3 C dxx
# 71 -2.170315 3 C pz 64 -2.106702 3 C s
# 43 1.681455 2 C s 10 1.468025 1 F s
#
# Vector 102 Occ=0.000000D+00 E= 1.589821D+00
# MO Center= 2.0D-01, 7.4D-02, -2.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 20.669476 2 C s 68 -7.711958 3 C s
# 35 -5.937837 2 C s 58 -4.470288 2 C dzz
# 53 -4.092961 2 C dxx 56 -3.913769 2 C dyy
# 159 -3.378979 6 F s 14 -3.077943 1 F s
# 97 -2.882252 4 O s 64 2.646963 3 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.657401D+00
# MO Center= 1.5D-01, 3.1D-01, -1.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.694260 6 F s 10 2.330761 1 F s
# 42 1.938331 2 C pz 68 -1.933662 3 C s
# 72 -1.822571 3 C s 43 1.739788 2 C s
# 58 -1.703211 2 C dzz 130 1.577559 5 O s
# 56 -1.449120 2 C dyy 126 -1.417296 5 O s
#
# Vector 104 Occ=0.000000D+00 E= 1.733909D+00
# MO Center= 3.0D-01, 2.9D-01, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.758006 3 C s 155 -1.065739 6 F s
# 87 -1.028372 3 C dzz 64 -0.975677 3 C s
# 97 0.874243 4 O s 69 -0.812166 3 C px
# 142 0.763592 5 O dxz 39 -0.744616 2 C s
# 143 0.678251 5 O dyy 126 0.629054 5 O s
#
# Vector 105 Occ=0.000000D+00 E= 1.790918D+00
# MO Center= 8.3D-01, 6.1D-01, -2.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.286823 2 C s 68 -4.411247 3 C s
# 35 -3.884083 2 C s 97 -3.316590 4 O s
# 87 2.985735 3 C dzz 58 -2.747061 2 C dzz
# 56 -2.573030 2 C dyy 64 2.512566 3 C s
# 53 -2.287299 2 C dxx 159 -2.103019 6 F s
#
# Vector 106 Occ=0.000000D+00 E= 1.931909D+00
# MO Center= 7.0D-02, 1.3D-01, -2.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.809987 2 C s 40 -1.271608 2 C px
# 70 1.038880 3 C py 10 -1.029192 1 F s
# 126 0.987357 5 O s 159 -0.954045 6 F s
# 42 -0.933668 2 C pz 84 0.883848 3 C dxz
# 142 0.854621 5 O dxz 86 -0.850266 3 C dyz
#
# Vector 107 Occ=0.000000D+00 E= 1.938469D+00
# MO Center= -1.2D-01, -3.7D-01, -5.8D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.745930 2 C s 68 -1.787695 3 C s
# 70 1.327604 3 C py 10 -1.308187 1 F s
# 176 -1.217975 7 H s 40 1.175667 2 C px
# 144 1.085515 5 O dyz 71 -1.031135 3 C pz
# 69 0.900301 3 C px 85 0.878514 3 C dyy
#
# Vector 108 Occ=0.000000D+00 E= 2.007055D+00
# MO Center= -6.0D-01, -4.9D-01, 5.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 1.272301 4 O s 72 0.978256 3 C s
# 71 -0.947072 3 C pz 26 0.811341 1 F dxz
# 28 -0.678055 1 F dyz 69 -0.672991 3 C px
# 87 -0.670733 3 C dzz 41 0.657533 2 C py
# 43 -0.635208 2 C s 130 -0.549532 5 O s
#
# Vector 109 Occ=0.000000D+00 E= 2.050322D+00
# MO Center= -2.2D-01, 1.5D-01, 6.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.166248 2 C s 186 2.700425 8 H s
# 126 -2.565351 5 O s 68 -2.068443 3 C s
# 187 -1.383152 8 H s 43 1.325388 2 C s
# 128 1.253106 5 O py 130 1.098806 5 O s
# 71 -0.896237 3 C pz 192 0.884310 8 H px
#
# Vector 110 Occ=0.000000D+00 E= 2.101504D+00
# MO Center= -1.1D-02, 1.2D-01, 8.4D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.061596 3 C s 82 -0.956963 3 C dxx
# 71 0.938833 3 C pz 84 -0.885867 3 C dxz
# 86 0.886784 3 C dyz 142 -0.857945 5 O dxz
# 114 0.687176 4 O dyy 26 0.679643 1 F dxz
# 40 -0.624432 2 C px 98 0.550426 4 O px
#
# Vector 111 Occ=0.000000D+00 E= 2.125255D+00
# MO Center= 8.8D-02, -2.2D-01, -4.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.633793 8 H s 126 -3.968861 5 O s
# 39 -3.604740 2 C s 128 2.179371 5 O py
# 127 2.129009 5 O px 130 1.946799 5 O s
# 187 -1.730583 8 H s 193 1.656233 8 H py
# 72 -1.612956 3 C s 141 -1.414419 5 O dxy
#
# Vector 112 Occ=0.000000D+00 E= 2.149372D+00
# MO Center= -4.1D-01, -5.0D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.852817 5 O s 186 1.728302 8 H s
# 68 -1.482812 3 C s 187 -1.405746 8 H s
# 71 1.141352 3 C pz 39 -1.117379 2 C s
# 129 1.117381 5 O pz 54 -1.040311 2 C dxy
# 41 -0.971036 2 C py 126 0.831256 5 O s
#
# Vector 113 Occ=0.000000D+00 E= 2.210100D+00
# MO Center= -3.8D-01, -1.1D-01, 5.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.832016 3 C s 57 -1.589439 2 C dyz
# 82 -1.360698 3 C dxx 58 1.284372 2 C dzz
# 83 -1.281760 3 C dxy 39 -1.175741 2 C s
# 176 -1.142390 7 H s 126 -0.994282 5 O s
# 54 -0.967416 2 C dxy 35 0.866545 2 C s
#
# Vector 114 Occ=0.000000D+00 E= 2.283066D+00
# MO Center= 1.1D-01, 5.7D-02, -9.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.164552 5 O s 39 -4.844870 2 C s
# 129 3.954527 5 O pz 43 -3.824196 2 C s
# 72 3.765978 3 C s 71 3.742924 3 C pz
# 64 -2.649602 3 C s 87 -2.402137 3 C dzz
# 84 -1.802722 3 C dxz 101 -1.720976 4 O s
#
# Vector 115 Occ=0.000000D+00 E= 2.353265D+00
# MO Center= -5.2D-02, -2.3D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.351415 5 O s 186 -5.729469 8 H s
# 72 3.468094 3 C s 128 -3.383233 5 O py
# 43 -3.224871 2 C s 127 -2.664117 5 O px
# 39 1.851681 2 C s 70 1.851519 3 C py
# 101 -1.795293 4 O s 141 1.791512 5 O dxy
#
# Vector 116 Occ=0.000000D+00 E= 2.469058D+00
# MO Center= -1.2D-01, -2.1D-04, 3.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.137286 4 O s 55 2.295186 2 C dxz
# 41 -1.995166 2 C py 70 -1.941478 3 C py
# 39 -1.830732 2 C s 99 -1.826358 4 O py
# 176 -1.720547 7 H s 101 1.665012 4 O s
# 69 -1.579381 3 C px 83 -1.491750 3 C dxy
#
# Vector 117 Occ=0.000000D+00 E= 2.479887D+00
# MO Center= -3.3D-01, -3.6D-01, 5.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.410921 4 O s 54 2.385126 2 C dxy
# 68 -2.248021 3 C s 41 -1.781177 2 C py
# 155 1.611665 6 F s 10 -1.549882 1 F s
# 159 1.477194 6 F s 39 -1.444746 2 C s
# 69 -1.418290 3 C px 101 1.387254 4 O s
#
# Vector 118 Occ=0.000000D+00 E= 2.542435D+00
# MO Center= 4.7D-01, 3.5D-01, -5.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.968718 4 O s 39 -3.545909 2 C s
# 43 -3.179303 2 C s 72 3.105952 3 C s
# 86 -2.849989 3 C dyz 84 -2.630155 3 C dxz
# 70 -2.319878 3 C py 69 -2.303731 3 C px
# 98 -1.901877 4 O px 64 -1.791338 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 2.557635D+00
# MO Center= 8.7D-01, 7.1D-01, -2.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.344301 4 O s 69 -2.869411 3 C px
# 98 -2.845212 4 O px 64 -2.805170 3 C s
# 70 -2.719213 3 C py 39 -2.682867 2 C s
# 99 -2.666985 4 O py 68 -2.408124 3 C s
# 130 -2.407741 5 O s 101 2.036973 4 O s
#
# Vector 120 Occ=0.000000D+00 E= 2.594606D+00
# MO Center= -3.0D-01, -4.8D-01, 2.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 2.626671 7 H s 83 1.640787 3 C dxy
# 58 -1.625059 2 C dzz 155 1.593876 6 F s
# 42 -1.534611 2 C pz 54 1.373241 2 C dxy
# 97 -1.366222 4 O s 82 1.302857 3 C dxx
# 55 -1.286346 2 C dxz 159 1.235720 6 F s
#
# Vector 121 Occ=0.000000D+00 E= 2.635405D+00
# MO Center= -3.1D-01, -3.5D-01, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.786336 5 O s 155 -2.221456 6 F s
# 10 -2.017917 1 F s 40 -2.018620 2 C px
# 129 1.782214 5 O pz 43 1.705224 2 C s
# 57 1.634429 2 C dyz 56 1.496093 2 C dyy
# 71 1.451406 3 C pz 35 1.212584 2 C s
#
# Vector 122 Occ=0.000000D+00 E= 2.732701D+00
# MO Center= -7.2D-02, -1.6D-01, -2.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.366063 5 O s 10 -1.809809 1 F s
# 86 1.781255 3 C dyz 87 -1.532029 3 C dzz
# 35 1.460998 2 C s 70 1.452056 3 C py
# 42 -1.387268 2 C pz 43 1.362000 2 C s
# 130 -1.265526 5 O s 53 1.238347 2 C dxx
#
# Vector 123 Occ=0.000000D+00 E= 2.752097D+00
# MO Center= 1.4D-01, -5.2D-01, 7.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.049504 2 C s 176 -4.324003 7 H s
# 68 -2.628841 3 C s 43 -2.501664 2 C s
# 72 2.433558 3 C s 40 2.264624 2 C px
# 126 2.135915 5 O s 84 -1.549193 3 C dxz
# 87 -1.415862 3 C dzz 57 -1.401135 2 C dyz
#
# Vector 124 Occ=0.000000D+00 E= 2.833077D+00
# MO Center= 2.7D-01, -2.1D-01, 2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.633858 7 H s 35 -2.170664 2 C s
# 84 -1.996307 3 C dxz 58 -1.781490 2 C dzz
# 42 -1.497757 2 C pz 155 1.486080 6 F s
# 86 -1.400106 3 C dyz 182 -1.271865 7 H px
# 68 -1.215139 3 C s 54 1.193545 2 C dxy
#
# Vector 125 Occ=0.000000D+00 E= 2.890821D+00
# MO Center= 3.1D-01, 1.1D-01, -8.3D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.389813 2 C s 68 -1.300497 3 C s
# 65 -1.253946 3 C px 126 1.240815 5 O s
# 66 1.148394 3 C py 97 0.959733 4 O s
# 72 0.858846 3 C s 69 0.852040 3 C px
# 53 0.847307 2 C dxx 71 -0.827368 3 C pz
#
# Vector 126 Occ=0.000000D+00 E= 2.998767D+00
# MO Center= 2.5D-01, -5.6D-02, 9.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.432561 5 O s 97 3.316242 4 O s
# 72 2.129356 3 C s 68 -2.104191 3 C s
# 83 -1.812304 3 C dxy 43 -1.567011 2 C s
# 130 -1.572825 5 O s 10 1.381372 1 F s
# 155 1.205641 6 F s 64 -1.138160 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.111525D+00
# MO Center= 6.3D-01, 5.3D-01, -9.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.881520 4 O s 126 -6.650714 5 O s
# 130 3.485547 5 O s 143 2.117316 5 O dyy
# 140 2.084443 5 O dxx 114 -1.895158 4 O dyy
# 111 -1.883701 4 O dxx 145 1.764730 5 O dzz
# 116 -1.693426 4 O dzz 68 -1.504757 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 3.163368D+00
# MO Center= 9.6D-01, 7.8D-01, -5.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.440032 4 O s 72 3.928271 3 C s
# 43 -2.887116 2 C s 126 2.641280 5 O s
# 101 -2.524670 4 O s 39 -2.308504 2 C s
# 116 -2.201254 4 O dzz 111 -2.119028 4 O dxx
# 114 -2.126177 4 O dyy 130 -2.034397 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.258302D+00
# MO Center= 2.6D-01, -7.8D-02, 1.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.442191 3 C s 155 -1.533784 6 F s
# 41 1.419290 2 C py 54 -1.279941 2 C dxy
# 72 1.181245 3 C s 86 -1.121239 3 C dyz
# 80 1.105752 3 C dyz 97 -1.075272 4 O s
# 14 1.065163 1 F s 55 -1.066253 2 C dxz
#
# Vector 130 Occ=0.000000D+00 E= 3.292600D+00
# MO Center= 2.6D-01, -5.2D-02, 2.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.714447 2 C s 176 2.460907 7 H s
# 35 -2.361218 2 C s 10 1.546661 1 F s
# 55 -1.543615 2 C dxz 58 -1.348458 2 C dzz
# 56 -1.298462 2 C dyy 159 -1.295330 6 F s
# 126 1.249363 5 O s 53 -1.103175 2 C dxx
#
# Vector 131 Occ=0.000000D+00 E= 3.334259D+00
# MO Center= 5.3D-01, 3.4D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.079797 5 O s 39 1.041111 2 C s
# 76 0.922460 3 C dxx 79 -0.905591 3 C dyy
# 82 -0.819745 3 C dxx 83 -0.563402 3 C dxy
# 155 -0.544938 6 F s 84 0.519918 3 C dxz
# 55 0.509378 2 C dxz 42 -0.505111 2 C pz
#
# Vector 132 Occ=0.000000D+00 E= 3.364720D+00
# MO Center= 1.6D-01, -2.0D-01, 3.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.533832 2 C s 68 -2.979724 3 C s
# 42 -2.009732 2 C pz 176 1.986897 7 H s
# 54 1.777451 2 C dxy 55 -1.766631 2 C dxz
# 71 -1.463810 3 C pz 38 -1.220678 2 C pz
# 87 -1.215133 3 C dzz 35 -1.195688 2 C s
#
# Vector 133 Occ=0.000000D+00 E= 3.414089D+00
# MO Center= 2.2D-01, -6.8D-02, 2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.368639 3 C s 126 2.007902 5 O s
# 86 -1.901870 3 C dyz 72 1.838999 3 C s
# 58 -1.516360 2 C dzz 35 -1.419333 2 C s
# 130 -1.404891 5 O s 43 -1.350100 2 C s
# 57 -1.291422 2 C dyz 51 1.034554 2 C dyz
#
# Vector 134 Occ=0.000000D+00 E= 3.442851D+00
# MO Center= 1.7D-01, -1.4D-01, 1.5D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.214631 2 C px 126 -1.845762 5 O s
# 68 1.761476 3 C s 64 -1.726164 3 C s
# 176 -1.376743 7 H s 155 1.338246 6 F s
# 54 1.302580 2 C dxy 85 -1.255441 3 C dyy
# 57 -1.208808 2 C dyz 159 1.185334 6 F s
#
# Vector 135 Occ=0.000000D+00 E= 3.493555D+00
# MO Center= 2.2D-01, -4.9D-02, 2.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.005784 5 O s 97 -2.568592 4 O s
# 67 2.046000 3 C pz 71 1.925615 3 C pz
# 43 1.912655 2 C s 57 1.844155 2 C dyz
# 83 1.846132 3 C dxy 84 -1.835748 3 C dxz
# 58 -1.696696 2 C dzz 72 -1.458258 3 C s
#
# Vector 136 Occ=0.000000D+00 E= 3.537313D+00
# MO Center= 2.5D-01, -2.9D-03, 1.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.971693 3 C s 53 -2.049008 2 C dxx
# 41 -1.975231 2 C py 57 1.913300 2 C dyz
# 86 -1.793177 3 C dyz 72 -1.737162 3 C s
# 35 -1.698120 2 C s 176 1.706485 7 H s
# 40 -1.638266 2 C px 71 1.615541 3 C pz
#
# Vector 137 Occ=0.000000D+00 E= 3.559566D+00
# MO Center= 1.3D-01, -1.5D-01, 1.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.814292 5 O s 97 -3.522134 4 O s
# 69 2.176235 3 C px 70 2.147959 3 C py
# 43 -2.068676 2 C s 72 1.889504 3 C s
# 186 -1.829064 8 H s 129 1.760505 5 O pz
# 65 1.509107 3 C px 87 -1.480847 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 3.644208D+00
# MO Center= 1.8D-01, -9.1D-02, 1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.912633 7 H s 68 3.378310 3 C s
# 97 -3.113270 4 O s 155 -2.931613 6 F s
# 55 -2.775214 2 C dxz 40 -2.224186 2 C px
# 36 -2.044453 2 C px 39 1.906008 2 C s
# 42 -1.650902 2 C pz 83 1.582029 3 C dxy
#
# Vector 139 Occ=0.000000D+00 E= 3.682053D+00
# MO Center= 2.0D-01, -9.9D-02, -2.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.270503 2 C s 72 -3.047182 3 C s
# 176 -2.521201 7 H s 68 2.455063 3 C s
# 39 -2.069812 2 C s 10 2.030514 1 F s
# 42 1.966644 2 C pz 97 -1.845947 4 O s
# 54 -1.730006 2 C dxy 38 1.436384 2 C pz
#
# Vector 140 Occ=0.000000D+00 E= 3.757092D+00
# MO Center= -3.4D-01, -4.9D-01, -1.5D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.794383 2 C s 43 1.106282 2 C s
# 189 -0.903032 8 H px 42 -0.827603 2 C pz
# 72 -0.803209 3 C s 190 0.738074 8 H py
# 10 -0.721957 1 F s 155 0.621136 6 F s
# 159 -0.573565 6 F s 192 0.510779 8 H px
#
# Vector 141 Occ=0.000000D+00 E= 3.821365D+00
# MO Center= 4.0D-01, 1.1D-01, -6.2D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.418634 1 F s 68 2.481998 3 C s
# 39 -1.635044 2 C s 83 1.564397 3 C dxy
# 42 1.331955 2 C pz 77 -1.283925 3 C dxy
# 97 1.189633 4 O s 155 -1.176239 6 F s
# 38 1.134322 2 C pz 12 1.120206 1 F py
#
# Vector 142 Occ=0.000000D+00 E= 3.963190D+00
# MO Center= -1.9D-01, -4.4D-01, 5.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.034559 6 F s 10 -3.322518 1 F s
# 39 -1.737980 2 C s 72 -1.739206 3 C s
# 43 1.369926 2 C s 174 -1.206459 6 F dzz
# 172 -1.145123 6 F dyy 14 1.113175 1 F s
# 37 -1.074419 2 C py 156 1.064099 6 F px
#
# Vector 143 Occ=0.000000D+00 E= 3.984010D+00
# MO Center= 3.6D-01, -7.4D-01, 9.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.756886 1 F s 14 -2.161611 1 F s
# 41 -1.532751 2 C py 126 1.354320 5 O s
# 43 1.301461 2 C s 180 -1.045870 7 H py
# 72 -1.029818 3 C s 159 1.019178 6 F s
# 71 0.988176 3 C pz 24 -0.919399 1 F dxx
#
# Vector 144 Occ=0.000000D+00 E= 4.023755D+00
# MO Center= 2.7D-01, -5.0D-01, 6.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.628778 1 F s 155 -1.663644 6 F s
# 72 1.292126 3 C s 43 -1.223350 2 C s
# 41 1.123390 2 C py 24 -0.909889 1 F dxx
# 29 -0.849881 1 F dzz 126 0.840105 5 O s
# 12 0.800281 1 F py 37 0.752449 2 C py
#
# Vector 145 Occ=0.000000D+00 E= 4.063491D+00
# MO Center= -3.6D-01, -4.1D-01, 5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.134215 1 F s 155 5.061939 6 F s
# 39 -3.643427 2 C s 43 3.298437 2 C s
# 68 3.169729 3 C s 159 -1.925997 6 F s
# 72 -1.866191 3 C s 126 -1.843314 5 O s
# 97 1.734445 4 O s 42 1.600714 2 C pz
#
# Vector 146 Occ=0.000000D+00 E= 4.149143D+00
# MO Center= -3.4D-01, -4.5D-01, -8.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.801828 6 F s 39 1.928495 2 C s
# 187 1.915292 8 H s 97 -1.665803 4 O s
# 130 -1.606151 5 O s 14 -1.379433 1 F s
# 70 1.337513 3 C py 43 1.266043 2 C s
# 10 1.162877 1 F s 42 -1.124268 2 C pz
#
# Vector 147 Occ=0.000000D+00 E= 4.168989D+00
# MO Center= -1.8D-01, -4.2D-01, -1.2D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.757878 2 C s 68 -1.915323 3 C s
# 10 -1.642821 1 F s 42 -1.612112 2 C pz
# 126 1.229052 5 O s 97 -1.069915 4 O s
# 87 1.050290 3 C dzz 187 -1.033051 8 H s
# 141 -0.981319 5 O dxy 86 -0.975316 3 C dyz
#
# Vector 148 Occ=0.000000D+00 E= 4.280324D+00
# MO Center= -5.7D-01, -7.2D-01, 5.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.147456 1 F s 68 -1.608903 3 C s
# 37 -1.551546 2 C py 14 -1.521254 1 F s
# 155 -1.419518 6 F s 27 -1.287804 1 F dyy
# 72 -1.269855 3 C s 159 1.111401 6 F s
# 43 1.091907 2 C s 48 1.005178 2 C dxy
#
# Vector 149 Occ=0.000000D+00 E= 4.308918D+00
# MO Center= -1.3D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.420438 2 C s 72 -2.287337 3 C s
# 68 -2.024464 3 C s 97 1.551102 4 O s
# 155 1.473012 6 F s 10 1.421342 1 F s
# 14 -1.413501 1 F s 159 -1.355723 6 F s
# 38 1.328688 2 C pz 39 1.269304 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 4.857658D+00
# MO Center= 3.5D-01, -5.5D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.489918 2 C s 72 -2.386746 3 C s
# 177 -1.219373 7 H s 49 -1.109960 2 C dxz
# 39 -1.082424 2 C s 38 -0.963854 2 C pz
# 36 -0.949511 2 C px 68 0.917846 3 C s
# 181 -0.875745 7 H pz 58 0.833898 2 C dzz
#
# Vector 151 Occ=0.000000D+00 E= 4.958016D+00
# MO Center= 2.9D-01, 2.3D-01, -1.5D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.108764 5 O px 124 -0.948589 5 O py
# 119 -0.900190 5 O px 127 -0.782824 5 O px
# 120 0.769245 5 O py 128 0.600968 5 O py
# 43 -0.564047 2 C s 176 0.448270 7 H s
# 42 -0.421803 2 C pz 177 0.406077 7 H s
#
# Vector 152 Occ=0.000000D+00 E= 5.022988D+00
# MO Center= 1.3D+00, 1.1D+00, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.086434 4 O px 95 -1.021963 4 O py
# 90 -0.872780 4 O px 91 0.822983 4 O py
# 98 -0.761445 4 O px 99 0.656250 4 O py
# 102 0.401247 4 O px 123 0.391178 5 O px
# 73 -0.387507 3 C px 74 0.369394 3 C py
#
# Vector 153 Occ=0.000000D+00 E= 5.169373D+00
# MO Center= 1.3D+00, 1.1D+00, -2.3D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.866823 3 C pz 96 1.605475 4 O pz
# 126 1.576322 5 O s 39 -1.232359 2 C s
# 92 -1.217331 4 O pz 130 1.014564 5 O s
# 100 -0.931401 4 O pz 84 -0.850183 3 C dxz
# 72 -0.734498 3 C s 86 -0.700840 3 C dyz
#
# Vector 154 Occ=0.000000D+00 E= 5.561433D+00
# MO Center= 1.8D-01, 8.0D-02, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.585223 5 O pz 68 1.457432 3 C s
# 64 -1.216786 3 C s 186 -1.082755 8 H s
# 121 -1.056357 5 O pz 84 -0.960609 3 C dxz
# 97 0.944913 4 O s 87 -0.937720 3 C dzz
# 72 -0.929011 3 C s 67 0.838776 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.948219D+00
# MO Center= 4.3D-01, 3.0D-01, -1.1D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.841927 3 C s 64 -1.539926 3 C s
# 124 1.122349 5 O py 186 1.066332 8 H s
# 123 1.047438 5 O px 141 -0.943455 5 O dxy
# 84 -0.915712 3 C dxz 86 -0.878979 3 C dyz
# 95 -0.855695 4 O py 94 -0.807316 4 O px
#
# Vector 156 Occ=0.000000D+00 E= 6.291052D+00
# MO Center= -5.6D-01, -6.4D-01, 4.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.658965 2 C s 43 1.660741 2 C s
# 7 -1.057576 1 F px 159 -0.935448 6 F s
# 3 0.858800 1 F px 35 -0.773505 2 C s
# 153 -0.766535 6 F py 11 0.733857 1 F px
# 40 -0.697579 2 C px 44 0.688825 2 C px
#
# Vector 157 Occ=0.000000D+00 E= 6.308856D+00
# MO Center= 2.6D-02, -6.1D-02, 2.5D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.327818 3 C px 66 1.256938 3 C py
# 83 1.136205 3 C dxy 95 1.010017 4 O py
# 94 0.990596 4 O px 67 0.961842 3 C pz
# 112 -0.961912 4 O dxy 64 0.853482 3 C s
# 97 -0.833675 4 O s 85 0.779067 3 C dyy
#
# Vector 158 Occ=0.000000D+00 E= 6.334079D+00
# MO Center= -8.4D-01, 3.1D-01, 1.0D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.938021 2 C s 154 -1.178110 6 F pz
# 150 0.937793 6 F pz 43 0.922685 2 C s
# 158 0.890160 6 F pz 152 -0.874947 6 F px
# 14 -0.819780 1 F s 178 -0.794598 7 H s
# 148 0.709829 6 F px 46 0.665005 2 C pz
#
# Vector 159 Occ=0.000000D+00 E= 6.338914D+00
# MO Center= -7.8D-01, -4.5D-01, 7.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 -0.986071 6 F py 7 0.903421 1 F px
# 39 -0.807645 2 C s 149 0.788585 6 F py
# 3 -0.720820 1 F px 157 0.662509 6 F py
# 68 -0.655508 3 C s 11 -0.637000 1 F px
# 72 -0.617348 3 C s 159 0.533654 6 F s
#
# Vector 160 Occ=0.000000D+00 E= 6.391339D+00
# MO Center= -3.3D-01, -9.6D-01, -7.0D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.331601 1 F pz 72 -1.169170 3 C s
# 5 -1.051004 1 F pz 97 1.043764 4 O s
# 83 -0.960594 3 C dxy 13 -0.899858 1 F pz
# 65 -0.845367 3 C px 66 -0.815923 3 C py
# 43 0.762614 2 C s 64 -0.758234 3 C s
#
# Vector 161 Occ=0.000000D+00 E= 6.516780D+00
# MO Center= -6.9D-01, -5.0D-01, 6.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.637971 2 C s 43 1.459994 2 C s
# 97 -1.028820 4 O s 68 -0.969156 3 C s
# 8 0.954047 1 F py 35 -0.919144 2 C s
# 14 -0.882831 1 F s 159 -0.873193 6 F s
# 70 0.834572 3 C py 152 0.832312 6 F px
#
# Vector 162 Occ=0.000000D+00 E= 6.692009D+00
# MO Center= -3.3D-01, -3.1D-01, 3.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -0.965019 3 C s 8 0.952059 1 F py
# 43 0.881327 2 C s 83 0.768955 3 C dxy
# 97 -0.726373 4 O s 4 -0.714420 1 F py
# 39 0.647914 2 C s 152 -0.646668 6 F px
# 64 0.636776 3 C s 37 0.580551 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 6.758503D+00
# MO Center= 8.2D-01, 7.8D-01, -4.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -1.111544 4 O dyz 107 1.052014 4 O dxz
# 39 -0.582295 2 C s 115 0.562927 4 O dyz
# 113 -0.536822 4 O dxz 134 0.485449 5 O dxx
# 155 0.434344 6 F s 152 -0.386797 6 F px
# 137 -0.384505 5 O dyy 136 0.315281 5 O dxz
#
# Vector 164 Occ=0.000000D+00 E= 6.821917D+00
# MO Center= 4.5D-01, 4.0D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.863304 5 O dxz 137 0.682845 5 O dyy
# 138 -0.637715 5 O dyz 39 -0.618505 2 C s
# 134 -0.567288 5 O dxx 105 -0.548997 4 O dxx
# 142 -0.551465 5 O dxz 126 -0.425107 5 O s
# 70 -0.421361 3 C py 143 -0.417326 5 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.840530D+00
# MO Center= 1.2D+00, 1.1D+00, -3.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.380259 2 C s 110 0.937957 4 O dzz
# 106 0.692077 4 O dxy 130 -0.617267 5 O s
# 97 0.611822 4 O s 69 -0.592507 3 C px
# 108 -0.545552 4 O dyy 136 -0.530900 5 O dxz
# 126 -0.525899 5 O s 35 -0.516534 2 C s
#
# Vector 166 Occ=0.000000D+00 E= 6.949830D+00
# MO Center= 4.6D-01, 3.9D-01, -1.3D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 0.984139 5 O dyz 136 -0.871135 5 O dxz
# 107 0.716853 4 O dxz 39 0.699450 2 C s
# 144 -0.693367 5 O dyz 84 0.649047 3 C dxz
# 134 -0.632868 5 O dxx 109 -0.622297 4 O dyz
# 142 0.612850 5 O dxz 137 0.488529 5 O dyy
#
# Vector 167 Occ=0.000000D+00 E= 7.065506D+00
# MO Center= 1.2D+00, 1.0D+00, -4.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.887021 4 O dyy 105 0.881141 4 O dxx
# 114 0.721282 4 O dyy 82 -0.678283 3 C dxx
# 136 0.671407 5 O dxz 111 -0.649009 4 O dxx
# 176 -0.612451 7 H s 142 -0.539548 5 O dxz
# 39 0.470599 2 C s 55 0.418675 2 C dxz
#
# Vector 168 Occ=0.000000D+00 E= 7.136916D+00
# MO Center= 8.3D-01, 6.8D-01, -7.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.354253 3 C dxy 85 1.149020 3 C dyy
# 97 -1.134750 4 O s 107 1.046310 4 O dxz
# 109 1.023046 4 O dyz 138 -0.971756 5 O dyz
# 39 0.919748 2 C s 113 -0.887111 4 O dxz
# 115 -0.872825 4 O dyz 82 0.855707 3 C dxx
#
# Vector 169 Occ=0.000000D+00 E= 7.176925D+00
# MO Center= 5.9D-01, 4.9D-01, -1.1D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.028917 5 O s 97 -2.465640 4 O s
# 69 1.437859 3 C px 129 1.442950 5 O pz
# 70 1.362598 3 C py 71 1.229977 3 C pz
# 135 -1.094863 5 O dxy 186 -1.095154 8 H s
# 101 -1.082485 4 O s 106 1.016297 4 O dxy
#
# Vector 170 Occ=0.000000D+00 E= 7.258315D+00
# MO Center= 9.6D-01, 8.3D-01, -7.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.714831 4 O s 126 3.652174 5 O s
# 72 2.516095 3 C s 43 -2.381806 2 C s
# 87 -1.801988 3 C dzz 68 1.687800 3 C s
# 130 -1.621630 5 O s 82 -1.613257 3 C dxx
# 85 -1.562880 3 C dyy 186 -1.543934 8 H s
#
# Vector 171 Occ=0.000000D+00 E= 7.330647D+00
# MO Center= 4.6D-01, 3.8D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.425810 2 C s 97 -2.238243 4 O s
# 87 1.706540 3 C dzz 128 -1.277951 5 O py
# 127 -1.270761 5 O px 68 -1.261555 3 C s
# 142 -1.226765 5 O dxz 186 -1.194112 8 H s
# 35 -1.178321 2 C s 126 -1.176822 5 O s
#
# Vector 172 Occ=0.000000D+00 E= 7.445888D+00
# MO Center= 4.2D-01, 3.4D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.592026 3 C dyz 186 -1.533658 8 H s
# 84 1.454488 3 C dxz 126 1.447473 5 O s
# 135 -1.372810 5 O dxy 141 1.351672 5 O dxy
# 145 -0.890967 5 O dzz 113 0.757948 4 O dxz
# 115 0.685952 4 O dyz 128 -0.663266 5 O py
#
# Vector 173 Occ=0.000000D+00 E= 8.680069D+00
# MO Center= -7.6D-02, -4.4D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.720844 2 C s 35 5.444334 2 C s
# 47 -3.146669 2 C dxx 52 -3.149727 2 C dzz
# 50 -3.130717 2 C dyy 58 -3.120090 2 C dzz
# 53 -3.102525 2 C dxx 56 -3.033942 2 C dyy
# 31 -1.782176 2 C s 68 -1.580936 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 8.792096D+00
# MO Center= 5.8D-01, 3.9D-01, -3.9D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.834118 3 C s 64 5.708519 3 C s
# 76 -3.081260 3 C dxx 79 -3.087494 3 C dyy
# 81 -3.054185 3 C dzz 82 -2.882539 3 C dxx
# 85 -2.843609 3 C dyy 87 -2.763687 3 C dzz
# 60 -1.736074 3 C s 130 -1.468076 5 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.008441D+00
# MO Center= -8.4D-01, -6.3D-01, 7.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.871952 1 F dxz 167 -0.721672 6 F dyz
# 97 -0.675792 4 O s 126 0.560976 5 O s
# 165 -0.556963 6 F dxz 166 0.548851 6 F dyy
# 19 -0.544767 1 F dxy 22 -0.491824 1 F dyz
# 168 -0.465735 6 F dzz 26 -0.417206 1 F dxz
#
# Vector 176 Occ=0.000000D+00 E= 9.058942D+00
# MO Center= -8.6D-01, -4.9D-01, 7.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.866898 6 F dyz 164 0.723617 6 F dxy
# 20 0.590308 1 F dxz 18 -0.538323 1 F dxx
# 22 -0.534298 1 F dyz 163 0.472350 6 F dxx
# 23 0.447214 1 F dzz 168 -0.446215 6 F dzz
# 173 -0.418263 6 F dyz 64 0.386311 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 9.117706D+00
# MO Center= -8.4D-01, -5.6D-01, 7.4D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.072979 1 F dxz 176 -0.874490 7 H s
# 164 -0.865256 6 F dxy 55 0.617441 2 C dxz
# 97 0.615066 4 O s 26 -0.555827 1 F dxz
# 165 0.539301 6 F dxz 68 0.527390 3 C s
# 168 0.525299 6 F dzz 57 -0.433092 2 C dyz
#
# Vector 178 Occ=0.000000D+00 E= 9.128193D+00
# MO Center= -7.6D-01, -8.6D-01, 5.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.008731 3 C s 167 0.824680 6 F dyz
# 165 0.735676 6 F dxz 18 0.709296 1 F dxx
# 126 0.684667 5 O s 23 -0.645888 1 F dzz
# 39 0.568986 2 C s 20 0.549741 1 F dxz
# 19 -0.458903 1 F dxy 173 -0.433403 6 F dyz
#
# Vector 179 Occ=0.000000D+00 E= 9.151248D+00
# MO Center= -8.3D-01, -6.2D-01, 7.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.869981 1 F dxy 22 -0.732956 1 F dyz
# 163 -0.677692 6 F dxx 167 0.622503 6 F dyz
# 68 -0.555621 3 C s 72 -0.514453 3 C s
# 166 0.507136 6 F dyy 25 -0.476666 1 F dxy
# 20 0.454360 1 F dxz 126 -0.430914 5 O s
#
# Vector 180 Occ=0.000000D+00 E= 9.306262D+00
# MO Center= -8.6D-01, -4.2D-01, 8.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 0.768333 1 F dyz 39 -0.763031 2 C s
# 165 0.677165 6 F dxz 168 -0.656316 6 F dzz
# 68 0.599283 3 C s 64 0.582184 3 C s
# 164 -0.551927 6 F dxy 21 -0.512209 1 F dyy
# 42 0.505677 2 C pz 166 0.492162 6 F dyy
#
# Vector 181 Occ=0.000000D+00 E= 9.362667D+00
# MO Center= -8.0D-01, -7.5D-01, 6.5D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 1.053733 6 F dxz 20 -0.832268 1 F dxz
# 22 -0.751772 1 F dyz 171 -0.680831 6 F dxz
# 164 -0.657207 6 F dxy 21 0.576271 1 F dyy
# 58 0.545861 2 C dzz 26 0.537444 1 F dxz
# 56 -0.522910 2 C dyy 57 0.503569 2 C dyz
#
# Vector 182 Occ=0.000000D+00 E= 9.515337D+00
# MO Center= -8.0D-01, -6.2D-01, 7.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.290357 2 C s 19 -1.113196 1 F dxy
# 58 -1.015070 2 C dzz 25 0.786440 1 F dxy
# 64 0.744489 3 C s 167 0.712537 6 F dyz
# 56 -0.677528 2 C dyy 163 -0.641560 6 F dxx
# 126 0.609261 5 O s 22 0.585883 1 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.741939D+00
# MO Center= -1.0D+00, 2.0D-01, 1.2D+00, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.291657 6 F s 39 1.428193 2 C s
# 164 1.359232 6 F dxy 170 -1.168286 6 F dxy
# 68 -1.154810 3 C s 165 1.068298 6 F dxz
# 156 0.986647 6 F px 171 -0.910727 6 F dxz
# 53 -0.883465 2 C dxx 167 -0.813013 6 F dyz
#
# Vector 184 Occ=0.000000D+00 E= 9.743741D+00
# MO Center= -6.4D-01, -1.4D+00, 2.5D-01, r^2= 6.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.390293 1 F s 39 2.230264 2 C s
# 56 -1.374055 2 C dyy 53 -1.212715 2 C dxx
# 12 1.175438 1 F py 22 -1.141472 1 F dyz
# 19 -1.051279 1 F dxy 43 -0.992253 2 C s
# 72 0.978807 3 C s 28 0.964015 1 F dyz
#
# Vector 185 Occ=0.000000D+00 E= 1.757610D+01
# MO Center= 5.1D-01, 4.3D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.729405 5 O s 126 4.649497 5 O s
# 93 4.047418 4 O s 97 3.173476 4 O s
# 134 -2.826764 5 O dxx 137 -2.825894 5 O dyy
# 139 -2.836275 5 O dzz 72 2.380598 3 C s
# 145 -2.262413 5 O dzz 140 -2.246784 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.776478D+01
# MO Center= 1.1D+00, 9.4D-01, -5.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.527159 4 O s 97 6.032116 4 O s
# 122 -3.953489 5 O s 126 -3.630226 5 O s
# 105 -2.839929 4 O dxx 108 -2.839285 4 O dyy
# 110 -2.836103 4 O dzz 116 -2.385104 4 O dzz
# 111 -2.334241 4 O dxx 114 -2.334585 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.287316D+01
# MO Center= -8.8D-01, -4.6D-01, 8.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.530652 6 F s 6 -5.404627 1 F s
# 155 4.138575 6 F s 10 -3.416929 1 F s
# 163 -2.585789 6 F dxx 166 -2.592436 6 F dyy
# 168 -2.587978 6 F dzz 18 2.139910 1 F dxx
# 21 2.142974 1 F dyy 23 2.143266 1 F dzz
#
# Vector 188 Occ=0.000000D+00 E= 2.308514D+01
# MO Center= -8.1D-01, -8.1D-01, 6.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.501483 1 F s 151 5.386745 6 F s
# 10 4.600735 1 F s 43 3.835502 2 C s
# 155 3.777017 6 F s 18 -2.603331 1 F dxx
# 21 -2.596217 1 F dyy 23 -2.602012 1 F dzz
# 72 -2.262793 3 C s 27 -2.173000 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.531087D+01
# MO Center= 3.4D-01, 6.7D-02, 1.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.717616 3 C s 39 7.675648 2 C s
# 64 4.482270 3 C s 60 -3.525027 3 C s
# 35 3.249890 2 C s 31 -2.899219 2 C s
# 82 -2.279443 3 C dxx 85 -2.270122 3 C dyy
# 87 -2.258699 3 C dzz 58 -2.211556 2 C dzz
#
# Vector 190 Occ=0.000000D+00 E= 3.571655D+01
# MO Center= 2.1D-01, -9.7D-02, 2.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.395563 2 C s 68 -8.341309 3 C s
# 31 -3.563231 2 C s 35 3.271994 2 C s
# 53 -2.965052 2 C dxx 58 -2.975568 2 C dzz
# 56 -2.934530 2 C dyy 60 2.911905 3 C s
# 64 -2.704671 3 C s 87 2.447377 3 C dzz
#
# Vector 191 Occ=0.000000D+00 E= 6.678769D+01
# MO Center= 6.4D-01, 5.4D-01, -1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.297287 5 O s 126 4.099954 5 O s
# 97 3.775459 4 O s 118 -3.414694 5 O s
# 93 3.251086 4 O s 72 2.676519 3 C s
# 89 -2.638701 4 O s 117 2.142195 5 O s
# 130 -2.003571 5 O s 145 -1.884041 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.724407D+01
# MO Center= 9.5D-01, 8.2D-01, -7.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.664655 4 O s 126 -4.180455 5 O s
# 93 4.117286 4 O s 89 -3.442975 4 O s
# 122 -3.217437 5 O s 118 2.666041 5 O s
# 88 2.147907 4 O s 116 -2.014996 4 O dzz
# 111 -1.984965 4 O dxx 114 -1.984436 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.474760D+01
# MO Center= -8.9D-01, -4.3D-01, 8.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.036077 6 F s 155 3.542835 6 F s
# 6 -3.259288 1 F s 147 -3.252435 6 F s
# 10 -2.842366 1 F s 2 2.625556 1 F s
# 146 2.142547 6 F s 1 -1.729539 1 F s
# 169 -1.630622 6 F dxx 172 -1.619278 6 F dyy
#
# Vector 194 Occ=0.000000D+00 E= 8.546160D+01
# MO Center= -8.0D-01, -8.3D-01, 6.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.087810 1 F s 10 4.043674 1 F s
# 43 3.599467 2 C s 2 -3.292754 1 F s
# 151 3.307488 6 F s 155 3.245157 6 F s
# 147 -2.658101 6 F s 1 2.151141 1 F s
# 72 -2.135605 3 C s 146 1.736628 6 F s
#
#
# center of mass
# --------------
# x = -0.00022251 y = -0.07966622 z = -0.00315636
#
# moments of inertia (a.u.)
# ------------------
# 596.032856526525 -156.236317376383 134.931701580116
# -156.236317376383 553.705116521355 37.611644981769
# 134.931701580116 37.611644981769 511.152613353480
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.322326 -1.049782 -1.049782 1.777238
# 1 0 1 0 -0.965394 1.453432 1.453432 -3.872258
# 1 0 0 1 0.071476 0.896306 0.896306 -1.721136
#
# 2 2 0 0 -26.512794 -71.119806 -71.119806 115.726819
# 2 1 1 0 -2.520355 -39.555707 -39.555707 76.591059
# 2 1 0 1 2.713342 32.288998 32.288998 -61.864655
# 2 0 2 0 -26.547408 -81.130941 -81.130941 135.714474
# 2 0 1 1 0.824859 9.917036 9.917036 -19.009212
# 2 0 0 2 -23.822839 -94.623331 -94.623331 165.423822
#
# Line search:
# step= 1.00 grad=-7.8D-07 hess= 1.9D-07 energy= -427.702287 mode=accept
# new step= 1.00 predicted energy= -427.702287
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
# no constraints, skipping 0.0000000000000000
#
# --------
# Step 12
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 F 9.0000 -0.63487963 -1.56574077 0.17260670
# 2 C 6.0000 -0.05707367 -0.42821598 0.68490188
# 3 C 6.0000 0.59214350 0.39570466 -0.44233234
# 4 O 8.0000 1.41189687 1.22726491 -0.19293661
# 5 O 8.0000 0.16787366 0.12293204 -1.68342606
# 6 F 9.0000 -1.04478458 0.30680183 1.25743562
# 7 H 1.0000 0.66868439 -0.71163141 1.44308585
# 8 H 1.0000 -0.45981554 -0.61353696 -1.66876836
#
# Atomic Mass
# -----------
#
# F 18.998400
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 248.9975570094
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 1.7772384521 -3.8722584817 -1.7211357034
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 611.2
# Time prior to 1st pass: 611.2
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.7022871070 -6.77D+02 4.78D-06 6.91D-07 615.3
# d= 0,ls=0.0,diis 2 -427.7022868991 2.08D-07 3.37D-06 3.13D-06 619.3
#
#
# Total DFT energy = -427.702286899092
# One electron energy = -1083.514463683262
# Coulomb energy = 456.521556924520
# Exchange-Corr. energy = -49.706937149730
# Nuclear repulsion energy = 248.997557009381
#
# Numeric. integr. density = 47.999993537817
#
# Total iterative time = 8.1s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474275D+01
# MO Center= -6.3D-01, -1.6D+00, 1.7D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548708 1 F s 2 0.466971 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473495D+01
# MO Center= -1.0D+00, 3.1D-01, 1.3D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548703 6 F s 147 0.467001 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921530D+01
# MO Center= 1.7D-01, 1.2D-01, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552669 5 O s 118 0.463400 5 O s
# 126 0.032143 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.915669D+01
# MO Center= 1.4D+00, 1.2D+00, -1.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552649 4 O s 89 0.463426 4 O s
# 97 0.037546 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038350D+01
# MO Center= -5.7D-02, -4.3D-01, 6.8D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565407 2 C s 31 0.453259 2 C s
# 39 0.083806 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.034824D+01
# MO Center= 5.9D-01, 4.0D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565225 3 C s 60 0.453201 3 C s
# 68 0.079461 3 C s 64 0.026975 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.301930D+00
# MO Center= -7.0D-01, -6.6D-01, 6.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.394913 1 F s 151 0.362002 6 F s
# 10 0.295581 1 F s 155 0.263933 6 F s
# 35 0.158754 2 C s 2 -0.132038 1 F s
# 147 -0.120793 6 F s 1 -0.085984 1 F s
# 146 -0.078647 6 F s 31 -0.066817 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.244184D+00
# MO Center= -7.6D-01, -5.4D-01, 7.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -0.433024 6 F s 6 0.402272 1 F s
# 155 -0.291552 6 F s 10 0.277220 1 F s
# 147 0.142306 6 F s 2 -0.132474 1 F s
# 146 0.092599 6 F s 1 -0.086180 1 F s
# 37 -0.069094 2 C py 33 -0.052893 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.147003D+00
# MO Center= 4.7D-01, 3.4D-01, -1.0D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.416486 5 O s 93 0.252566 4 O s
# 126 0.245534 5 O s 64 0.230479 3 C s
# 118 -0.139327 5 O s 97 0.135488 4 O s
# 68 0.102924 3 C s 60 -0.097988 3 C s
# 117 -0.090380 5 O s 89 -0.085738 4 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.070344D+00
# MO Center= 8.1D-01, 6.6D-01, -6.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.414123 4 O s 122 -0.318677 5 O s
# 97 0.271525 4 O s 126 -0.188992 5 O s
# 89 -0.141479 4 O s 118 0.106202 5 O s
# 64 0.099471 3 C s 88 -0.091911 4 O s
# 65 0.087544 3 C px 66 0.082808 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.764890D-01
# MO Center= -6.9D-02, -3.2D-01, 4.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.431485 2 C s 64 0.181359 3 C s
# 151 -0.168024 6 F s 6 -0.164590 1 F s
# 155 -0.154665 6 F s 10 -0.152667 1 F s
# 31 -0.139428 2 C s 93 -0.115550 4 O s
# 43 -0.109313 2 C s 8 0.100958 1 F py
#
# Vector 12 Occ=2.000000D+00 E=-6.636217D-01
# MO Center= 1.2D-01, 3.5D-02, -1.0D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.267287 3 C s 125 0.185306 5 O pz
# 123 0.161825 5 O px 124 0.159177 5 O py
# 93 -0.144122 4 O s 186 -0.143749 8 H s
# 97 -0.133583 4 O s 185 -0.127142 8 H s
# 121 0.126081 5 O pz 129 0.123947 5 O pz
#
# Vector 13 Occ=2.000000D+00 E=-6.286665D-01
# MO Center= -1.4D-01, -3.3D-01, 1.9D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.179530 1 F pz 67 -0.150255 3 C pz
# 13 0.149180 1 F pz 38 0.144668 2 C pz
# 153 -0.142335 6 F py 37 -0.131891 2 C py
# 5 0.124856 1 F pz 124 0.112736 5 O py
# 157 -0.112995 6 F py 64 -0.110233 3 C s
#
# Vector 14 Occ=2.000000D+00 E=-5.988049D-01
# MO Center= -3.1D-01, -4.7D-01, 8.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.218649 2 C px 154 0.195859 6 F pz
# 8 -0.175584 1 F py 158 0.156421 6 F pz
# 32 0.148663 2 C px 12 -0.145377 1 F py
# 150 0.135797 6 F pz 176 0.130205 7 H s
# 39 0.129086 2 C s 4 -0.121764 1 F py
#
# Vector 15 Occ=2.000000D+00 E=-5.939819D-01
# MO Center= -6.8D-01, -6.2D-01, 6.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 -0.238642 6 F px 8 0.224023 1 F py
# 156 -0.179854 6 F px 37 -0.176955 2 C py
# 12 0.168924 1 F py 148 -0.164676 6 F px
# 7 0.161206 1 F px 4 0.154665 1 F py
# 38 -0.136892 2 C pz 155 0.134770 6 F s
#
# Vector 16 Occ=2.000000D+00 E=-4.967343D-01
# MO Center= 7.2D-01, 5.3D-01, -1.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.254209 4 O s 93 0.222976 4 O s
# 94 0.204184 4 O px 95 0.174027 4 O py
# 9 -0.169888 1 F pz 13 -0.146081 1 F pz
# 64 -0.145149 3 C s 90 0.145760 4 O px
# 98 0.137870 4 O px 91 0.125591 4 O py
#
# Vector 17 Occ=2.000000D+00 E=-4.932493D-01
# MO Center= -9.5D-02, 1.2D-01, -5.8D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.211054 6 F py 157 0.177576 6 F py
# 124 0.160117 5 O py 7 0.157774 1 F px
# 149 0.147035 6 F py 95 0.140271 4 O py
# 11 0.131162 1 F px 65 -0.126309 3 C px
# 128 0.125989 5 O py 154 -0.114176 6 F pz
#
# Vector 18 Occ=2.000000D+00 E=-4.755222D-01
# MO Center= -6.0D-03, -2.0D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.184276 1 F px 9 -0.172419 1 F pz
# 125 -0.167143 5 O pz 11 0.162998 1 F px
# 65 0.158487 3 C px 13 -0.151348 1 F pz
# 123 0.142998 5 O px 152 0.140373 6 F px
# 95 -0.133162 4 O py 129 -0.132092 5 O pz
#
# Vector 19 Occ=2.000000D+00 E=-4.678344D-01
# MO Center= -2.3D-01, -6.6D-02, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.266239 6 F pz 158 0.231578 6 F pz
# 150 0.185719 6 F pz 9 -0.178770 1 F pz
# 13 -0.159257 1 F pz 94 -0.153391 4 O px
# 8 0.150811 1 F py 66 0.137261 3 C py
# 12 0.133103 1 F py 5 -0.125522 1 F pz
#
# Vector 20 Occ=2.000000D+00 E=-4.521846D-01
# MO Center= -3.7D-01, -6.4D-01, 7.1D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.279629 1 F px 11 0.252975 1 F px
# 153 -0.208265 6 F py 3 0.195868 1 F px
# 8 -0.187849 1 F py 157 -0.182747 6 F py
# 12 -0.163241 1 F py 149 -0.144443 6 F py
# 126 -0.139982 5 O s 4 -0.130923 1 F py
#
# Vector 21 Occ=2.000000D+00 E=-4.409469D-01
# MO Center= -4.3D-01, -1.4D-01, 2.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.227017 6 F px 9 0.216525 1 F pz
# 156 0.202799 6 F px 13 0.191433 1 F pz
# 153 0.182572 6 F py 124 -0.165865 5 O py
# 157 0.161530 6 F py 148 0.158367 6 F px
# 5 0.150783 1 F pz 149 0.127656 6 F py
#
# Vector 22 Occ=2.000000D+00 E=-4.049309D-01
# MO Center= 7.4D-02, 4.4D-02, 2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.200806 6 F pz 158 0.180799 6 F pz
# 96 0.177396 4 O pz 176 -0.159509 7 H s
# 100 0.150141 4 O pz 150 0.140842 6 F pz
# 38 -0.138174 2 C pz 153 -0.129415 6 F py
# 126 0.127408 5 O s 67 0.124810 3 C pz
#
# Vector 23 Occ=2.000000D+00 E=-3.628956D-01
# MO Center= 7.3D-01, 6.2D-01, -9.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.241539 5 O px 127 0.217685 5 O px
# 94 -0.214304 4 O px 95 0.210716 4 O py
# 124 -0.207609 5 O py 128 -0.184588 5 O py
# 98 -0.179079 4 O px 99 0.174083 4 O py
# 119 0.164424 5 O px 90 -0.145485 4 O px
#
# Vector 24 Occ=2.000000D+00 E=-3.188027D-01
# MO Center= 9.6D-01, 7.9D-01, -2.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.358973 4 O pz 100 0.314253 4 O pz
# 92 0.248194 4 O pz 125 0.139986 5 O pz
# 38 0.115669 2 C pz 35 -0.110438 2 C s
# 95 -0.107958 4 O py 84 0.104807 3 C dxz
# 129 0.101109 5 O pz 99 -0.097588 4 O py
#
# Vector 25 Occ=0.000000D+00 E=-5.341590D-02
# MO Center= 5.6D-01, 3.8D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.371709 2 C s 69 0.367515 3 C px
# 178 -0.341207 7 H s 70 -0.292329 3 C py
# 65 0.246767 3 C px 177 -0.227731 7 H s
# 66 -0.224688 3 C py 44 0.221379 2 C px
# 99 0.202935 4 O py 98 -0.199051 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.109642D-02
# MO Center= -3.6D-01, -1.1D+00, -1.0D+00, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.280128 2 C s 188 -1.087032 8 H s
# 178 -0.996619 7 H s 72 -0.460664 3 C s
# 44 0.420473 2 C px 75 -0.292055 3 C pz
# 45 0.272545 2 C py 187 -0.253879 8 H s
# 130 0.243724 5 O s 101 0.213394 4 O s
#
# Vector 27 Occ=0.000000D+00 E= 4.622031D-03
# MO Center= 8.2D-01, -1.2D+00, 1.1D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.512953 2 C s 178 -3.069572 7 H s
# 72 -1.566225 3 C s 188 1.211838 8 H s
# 44 0.727339 2 C px 177 -0.529497 7 H s
# 39 0.470760 2 C s 46 0.439355 2 C pz
# 74 0.357251 3 C py 187 0.284758 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 3.346641D-02
# MO Center= 5.6D-01, -1.0D-01, 1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.491100 2 C s 72 -1.898557 3 C s
# 45 1.407282 2 C py 101 -1.381598 4 O s
# 68 1.146770 3 C s 75 -1.010561 3 C pz
# 39 -0.998016 2 C s 73 0.931671 3 C px
# 74 0.869435 3 C py 44 0.863261 2 C px
#
# Vector 29 Occ=0.000000D+00 E= 3.818102D-02
# MO Center= -4.5D-01, 1.1D-01, 9.4D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.425096 3 C s 159 -1.262776 6 F s
# 39 1.222725 2 C s 44 -1.170055 2 C px
# 43 -0.721498 2 C s 46 0.624405 2 C pz
# 45 0.485327 2 C py 75 0.422913 3 C pz
# 101 -0.366227 4 O s 178 0.354390 7 H s
#
# Vector 30 Occ=0.000000D+00 E= 6.148895D-02
# MO Center= 1.9D-01, 1.2D-02, -5.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.648851 2 C s 72 2.625290 3 C s
# 188 -2.185951 8 H s 101 -1.549118 4 O s
# 178 -1.444838 7 H s 68 1.101422 3 C s
# 39 1.051686 2 C s 14 -1.008612 1 F s
# 75 -1.002943 3 C pz 130 -0.922683 5 O s
#
# Vector 31 Occ=0.000000D+00 E= 7.478493D-02
# MO Center= 1.0D-01, 3.8D-02, -3.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 2.519613 2 C pz 75 -2.279703 3 C pz
# 73 -2.159401 3 C px 44 2.016913 2 C px
# 178 -1.991849 7 H s 72 1.856513 3 C s
# 130 -1.462152 5 O s 68 1.143925 3 C s
# 101 0.959052 4 O s 39 -0.818501 2 C s
#
# Vector 32 Occ=0.000000D+00 E= 8.075787D-02
# MO Center= 3.7D-01, 1.3D-01, -4.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 2.022741 3 C px 46 1.786011 2 C pz
# 75 -1.239847 3 C pz 178 -1.073047 7 H s
# 44 -1.005211 2 C px 188 0.709795 8 H s
# 43 0.642843 2 C s 187 -0.632345 8 H s
# 130 0.561906 5 O s 102 -0.445824 4 O px
#
# Vector 33 Occ=0.000000D+00 E= 8.701757D-02
# MO Center= 5.9D-01, 1.4D-01, -5.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.197342 3 C s 43 -5.333342 2 C s
# 74 -4.404104 3 C py 130 -2.722596 5 O s
# 73 -2.094580 3 C px 46 1.987252 2 C pz
# 188 -1.861152 8 H s 187 0.972389 8 H s
# 159 -0.944967 6 F s 178 -0.942182 7 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.040127D-01
# MO Center= 4.4D-01, -5.4D-02, 1.0D+00, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.877290 7 H s 43 -3.944997 2 C s
# 46 -3.263904 2 C pz 75 -2.725857 3 C pz
# 72 -2.440947 3 C s 101 2.248583 4 O s
# 44 -1.947178 2 C px 130 -1.854440 5 O s
# 188 -1.756003 8 H s 45 1.331858 2 C py
#
# Vector 35 Occ=0.000000D+00 E= 1.155959D-01
# MO Center= 2.0D-01, -5.1D-01, -4.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.501652 3 C s 43 -8.707486 2 C s
# 75 3.583016 3 C pz 46 3.546892 2 C pz
# 178 -3.211959 7 H s 45 -3.079801 2 C py
# 73 -2.436126 3 C px 74 -1.743075 3 C py
# 68 -1.559648 3 C s 187 -1.558973 8 H s
#
# Vector 36 Occ=0.000000D+00 E= 1.218876D-01
# MO Center= -2.5D-01, -6.0D-01, -5.8D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.270186 2 C s 187 2.070010 8 H s
# 178 -2.040774 7 H s 188 -1.742743 8 H s
# 75 -1.318745 3 C pz 72 -1.247638 3 C s
# 130 -1.185499 5 O s 68 -1.143991 3 C s
# 44 1.081778 2 C px 45 -0.832745 2 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.266893D-01
# MO Center= 3.2D-01, -2.4D-01, 4.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.118656 2 C s 72 -27.716162 3 C s
# 75 -6.501820 3 C pz 46 -5.687244 2 C pz
# 45 4.324157 2 C py 74 4.109602 3 C py
# 44 3.901369 2 C px 73 3.256116 3 C px
# 178 -2.223836 7 H s 68 -1.867498 3 C s
#
# Vector 38 Occ=0.000000D+00 E= 1.406670D-01
# MO Center= 1.8D-01, -7.3D-01, 7.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.340109 2 C s 72 -5.781032 3 C s
# 39 4.795502 2 C s 177 -2.534970 7 H s
# 44 2.226839 2 C px 75 -1.958804 3 C pz
# 46 -1.136727 2 C pz 45 0.957538 2 C py
# 178 0.924168 7 H s 74 0.868799 3 C py
#
# Vector 39 Occ=0.000000D+00 E= 1.678669D-01
# MO Center= 6.1D-02, -6.4D-02, 6.9D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.247790 2 C s 39 3.691610 2 C s
# 72 -1.784075 3 C s 177 -1.688782 7 H s
# 75 -1.349929 3 C pz 159 -1.179192 6 F s
# 68 -1.132881 3 C s 178 -1.106942 7 H s
# 130 -0.977395 5 O s 44 0.970337 2 C px
#
# Vector 40 Occ=0.000000D+00 E= 1.954330D-01
# MO Center= 1.4D-01, 6.9D-02, -3.1D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.650008 3 C s 43 -11.077045 2 C s
# 39 3.733099 2 C s 46 3.416020 2 C pz
# 130 -2.921817 5 O s 45 -2.479469 2 C py
# 75 2.469658 3 C pz 74 -2.157910 3 C py
# 73 -1.855763 3 C px 178 -1.857726 7 H s
#
# Vector 41 Occ=0.000000D+00 E= 1.976617D-01
# MO Center= -1.3D-01, -1.3D-01, -1.5D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.761382 2 C s 72 -11.129671 3 C s
# 68 4.684993 3 C s 46 -3.712611 2 C pz
# 133 -2.566774 5 O pz 74 1.895566 3 C py
# 75 -1.670873 3 C pz 188 -1.636187 8 H s
# 73 1.429081 3 C px 45 1.325702 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 2.101257D-01
# MO Center= 1.9D-01, 2.2D-01, 4.2D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.221204 3 C s 68 4.009762 3 C s
# 43 -3.979212 2 C s 101 -3.360303 4 O s
# 103 1.441937 4 O py 102 1.173390 4 O px
# 159 -1.140706 6 F s 177 1.143443 7 H s
# 75 1.010592 3 C pz 14 0.904840 1 F s
#
# Vector 43 Occ=0.000000D+00 E= 2.176306D-01
# MO Center= 3.7D-01, 1.6D-01, -2.2D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.405454 2 C s 72 -11.709585 3 C s
# 44 3.248371 2 C px 177 -3.233328 7 H s
# 178 -2.873710 7 H s 75 -2.564589 3 C pz
# 45 1.762423 2 C py 68 1.353613 3 C s
# 130 1.126061 5 O s 73 1.041296 3 C px
#
# Vector 44 Occ=0.000000D+00 E= 2.302487D-01
# MO Center= 3.4D-01, 6.4D-01, 3.1D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.087548 2 C s 72 -3.232958 3 C s
# 130 3.102598 5 O s 39 -2.606460 2 C s
# 75 -2.373572 3 C pz 187 -2.233736 8 H s
# 101 -1.790502 4 O s 103 1.584707 4 O py
# 159 1.551460 6 F s 104 1.352032 4 O pz
#
# Vector 45 Occ=0.000000D+00 E= 2.551606D-01
# MO Center= 2.3D-01, -2.1D-01, -5.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.387499 2 C s 72 2.505272 3 C s
# 14 -2.219918 1 F s 73 -2.064608 3 C px
# 16 -1.860208 1 F py 43 -1.865159 2 C s
# 159 -1.861480 6 F s 102 1.824338 4 O px
# 35 -1.488568 2 C s 40 -1.134261 2 C px
#
# Vector 46 Occ=0.000000D+00 E= 2.706846D-01
# MO Center= 7.4D-01, 2.9D-01, -1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.715495 2 C s 39 3.324740 2 C s
# 101 -2.668466 4 O s 131 -2.432307 5 O px
# 73 2.079380 3 C px 75 -2.054620 3 C pz
# 132 -1.971338 5 O py 14 -1.948282 1 F s
# 187 -1.704553 8 H s 188 -1.706083 8 H s
#
# Vector 47 Occ=0.000000D+00 E= 2.785586D-01
# MO Center= 1.5D-01, 4.4D-01, -1.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.141379 2 C s 72 -9.318103 3 C s
# 39 -4.282831 2 C s 74 3.856035 3 C py
# 44 2.451277 2 C px 75 -2.111162 3 C pz
# 14 1.924612 1 F s 103 -1.788188 4 O py
# 132 -1.661912 5 O py 177 -1.445028 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 2.867836D-01
# MO Center= -1.1D-01, 3.0D-01, -1.6D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.022992 3 C s 43 -12.774025 2 C s
# 130 -6.179580 5 O s 68 5.525738 3 C s
# 101 -4.621087 4 O s 75 4.007038 3 C pz
# 73 -3.445538 3 C px 187 3.212700 8 H s
# 74 -2.772664 3 C py 46 2.415612 2 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.931904D-01
# MO Center= 3.4D-01, 8.7D-01, -5.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.058453 3 C s 43 -8.212247 2 C s
# 74 -3.970653 3 C py 75 2.924858 3 C pz
# 73 -2.222993 3 C px 39 -1.786359 2 C s
# 130 -1.725186 5 O s 133 -1.522914 5 O pz
# 104 -1.481339 4 O pz 46 1.454903 2 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.023017D-01
# MO Center= 1.5D-01, -2.0D-02, -1.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.099736 3 C s 43 5.720836 2 C s
# 101 3.926276 4 O s 187 -3.523193 8 H s
# 44 2.895030 2 C px 132 -2.703269 5 O py
# 130 2.541721 5 O s 68 -1.634485 3 C s
# 131 -1.554316 5 O px 159 1.551000 6 F s
#
# Vector 51 Occ=0.000000D+00 E= 3.101496D-01
# MO Center= 6.1D-01, 3.8D-01, -6.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.340809 5 O s 72 -7.400185 3 C s
# 68 -5.082530 3 C s 187 -4.023398 8 H s
# 75 3.529323 3 C pz 73 3.012528 3 C px
# 74 2.903758 3 C py 43 2.136531 2 C s
# 46 -2.100813 2 C pz 188 1.874845 8 H s
#
# Vector 52 Occ=0.000000D+00 E= 3.296793D-01
# MO Center= -6.2D-01, -5.7D-01, 5.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.000639 2 C s 72 -2.917833 3 C s
# 46 -2.840298 2 C pz 14 -1.991101 1 F s
# 74 1.538638 3 C py 160 1.501346 6 F px
# 16 1.332079 1 F py 130 -1.286681 5 O s
# 133 -1.039963 5 O pz 45 -1.028065 2 C py
#
# Vector 53 Occ=0.000000D+00 E= 3.404851D-01
# MO Center= -6.3D-01, 8.2D-02, 2.0D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.279221 5 O s 101 -2.994664 4 O s
# 45 -2.938517 2 C py 187 -2.699766 8 H s
# 178 -2.502018 7 H s 46 1.927113 2 C pz
# 39 1.803635 2 C s 74 1.727689 3 C py
# 133 1.658362 5 O pz 161 1.462752 6 F py
#
# Vector 54 Occ=0.000000D+00 E= 3.425530D-01
# MO Center= -2.7D-01, -6.5D-01, -6.2D-03, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.081479 2 C s 43 2.969958 2 C s
# 101 -2.911020 4 O s 159 -2.554711 6 F s
# 187 2.107745 8 H s 72 -1.827885 3 C s
# 44 1.792208 2 C px 17 1.778305 1 F pz
# 133 1.593510 5 O pz 14 -1.517200 1 F s
#
# Vector 55 Occ=0.000000D+00 E= 3.612200D-01
# MO Center= 8.4D-02, -8.8D-02, 1.5D+00, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.998174 2 C s 178 -7.176687 7 H s
# 39 5.271213 2 C s 46 4.214818 2 C pz
# 159 -3.827252 6 F s 177 -3.699343 7 H s
# 101 -3.428045 4 O s 44 2.857437 2 C px
# 14 -2.452046 1 F s 72 2.305670 3 C s
#
# Vector 56 Occ=0.000000D+00 E= 3.697885D-01
# MO Center= -5.3D-02, 3.7D-03, 1.2D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.290915 2 C s 72 -18.684391 3 C s
# 130 6.647195 5 O s 68 -6.281245 3 C s
# 39 6.032572 2 C s 159 -4.948513 6 F s
# 75 -4.037187 3 C pz 74 3.582615 3 C py
# 14 -3.263907 1 F s 46 -3.117669 2 C pz
#
# Vector 57 Occ=0.000000D+00 E= 3.922551D-01
# MO Center= -5.5D-01, -7.0D-01, -5.4D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.461059 2 C s 14 -6.477241 1 F s
# 72 -4.712508 3 C s 187 3.785220 8 H s
# 68 -3.316262 3 C s 159 2.812545 6 F s
# 16 -2.206169 1 F py 10 1.927880 1 F s
# 178 -1.708568 7 H s 39 1.411014 2 C s
#
# Vector 58 Occ=0.000000D+00 E= 4.175965D-01
# MO Center= 5.4D-01, 2.0D-01, 1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -10.384382 3 C s 39 9.579654 2 C s
# 101 6.124148 4 O s 177 -2.818620 7 H s
# 159 -2.699996 6 F s 43 2.530096 2 C s
# 35 -2.463447 2 C s 71 -2.260466 3 C pz
# 41 2.207174 2 C py 64 1.922115 3 C s
#
# Vector 59 Occ=0.000000D+00 E= 4.669512D-01
# MO Center= 2.9D-01, -3.2D-01, 6.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.495201 2 C s 14 -4.151647 1 F s
# 101 -3.788609 4 O s 130 -3.684260 5 O s
# 35 -3.411464 2 C s 68 3.323111 3 C s
# 177 -3.321008 7 H s 187 2.701169 8 H s
# 42 -2.665276 2 C pz 72 2.182910 3 C s
#
# Vector 60 Occ=0.000000D+00 E= 4.809975D-01
# MO Center= -3.9D-01, -6.3D-01, -1.2D+00, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 6.052339 8 H s 130 -1.905465 5 O s
# 132 1.869933 5 O py 131 1.758151 5 O px
# 41 -1.671267 2 C py 186 -1.633986 8 H s
# 39 -1.603062 2 C s 71 1.403583 3 C pz
# 10 -1.122201 1 F s 133 0.805149 5 O pz
#
# Vector 61 Occ=0.000000D+00 E= 5.200494D-01
# MO Center= 1.3D-01, -1.3D-01, 1.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.005229 2 C s 68 14.813267 3 C s
# 72 -14.510664 3 C s 14 -4.466542 1 F s
# 75 -3.891797 3 C pz 41 -3.806689 2 C py
# 64 -3.679854 3 C s 46 -3.372589 2 C pz
# 130 -3.302000 5 O s 70 -2.891204 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 5.360779D-01
# MO Center= 4.8D-01, -3.0D-01, 1.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.168669 3 C s 43 -9.079159 2 C s
# 72 8.803351 3 C s 130 -7.447228 5 O s
# 187 5.501488 8 H s 64 -3.895053 3 C s
# 101 -3.354815 4 O s 74 -2.515582 3 C py
# 87 -2.200726 3 C dzz 132 2.172976 5 O py
#
# Vector 63 Occ=0.000000D+00 E= 5.611865D-01
# MO Center= 2.4D-01, -3.9D-01, 6.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.575606 2 C s 72 -6.016865 3 C s
# 42 5.628160 2 C pz 68 5.176616 3 C s
# 177 -4.641170 7 H s 159 -2.901583 6 F s
# 14 2.178524 1 F s 44 2.011980 2 C px
# 70 -1.819907 3 C py 126 -1.749174 5 O s
#
# Vector 64 Occ=0.000000D+00 E= 5.704011D-01
# MO Center= 4.0D-01, 8.4D-02, -3.7D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.211671 2 C s 72 -8.827691 3 C s
# 39 -5.665833 2 C s 68 -3.603353 3 C s
# 40 3.212918 2 C px 177 -2.998591 7 H s
# 130 2.575022 5 O s 69 -2.233241 3 C px
# 41 -2.071973 2 C py 101 2.015962 4 O s
#
# Vector 65 Occ=0.000000D+00 E= 6.064452D-01
# MO Center= 3.4D-02, -2.8D-01, -5.2D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 14.876951 3 C s 39 -12.221647 2 C s
# 130 -7.942658 5 O s 14 5.365159 1 F s
# 72 5.356026 3 C s 64 -4.045184 3 C s
# 41 4.024571 2 C py 101 -3.682938 4 O s
# 35 3.572952 2 C s 187 2.913386 8 H s
#
# Vector 66 Occ=0.000000D+00 E= 6.182459D-01
# MO Center= -1.2D-01, -6.6D-02, 3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.084062 2 C s 159 -7.060675 6 F s
# 35 -4.816729 2 C s 40 -3.493255 2 C px
# 56 -2.671647 2 C dyy 58 -2.653973 2 C dzz
# 71 2.357332 3 C pz 53 -2.328126 2 C dxx
# 160 -2.035072 6 F px 42 1.945019 2 C pz
#
# Vector 67 Occ=0.000000D+00 E= 6.619807D-01
# MO Center= 6.9D-01, 4.2D-01, -8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.256996 3 C s 39 -8.150716 2 C s
# 101 -5.922241 4 O s 71 5.548825 3 C pz
# 130 5.158668 5 O s 97 -3.905271 4 O s
# 69 3.600993 3 C px 126 3.308890 5 O s
# 43 2.739499 2 C s 70 2.712176 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 6.634871D-01
# MO Center= 3.5D-01, -1.2D-01, 2.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 19.452007 2 C s 71 -4.365901 3 C pz
# 35 -4.316872 2 C s 40 3.064889 2 C px
# 177 -2.917493 7 H s 72 2.886447 3 C s
# 70 2.854534 3 C py 53 -2.360868 2 C dxx
# 159 -2.354578 6 F s 58 -2.134224 2 C dzz
#
# Vector 69 Occ=0.000000D+00 E= 6.865446D-01
# MO Center= 3.6D-01, 5.4D-01, -3.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.551686 2 C s 68 3.831765 3 C s
# 71 -3.485351 3 C pz 69 2.945549 3 C px
# 70 2.930179 3 C py 43 2.687334 2 C s
# 42 -2.224228 2 C pz 97 -2.184966 4 O s
# 101 -1.925105 4 O s 75 -1.914519 3 C pz
#
# Vector 70 Occ=0.000000D+00 E= 7.627383D-01
# MO Center= -3.3D-01, -3.6D-01, -8.6D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.867310 2 C s 14 -4.540287 1 F s
# 35 -3.815446 2 C s 42 -3.099951 2 C pz
# 69 2.902411 3 C px 159 -2.828443 6 F s
# 68 -2.710451 3 C s 43 2.556431 2 C s
# 40 -2.493373 2 C px 53 -2.180953 2 C dxx
#
# Vector 71 Occ=0.000000D+00 E= 7.956145D-01
# MO Center= -8.9D-02, -5.1D-02, -8.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.283344 2 C s 72 -5.278253 3 C s
# 14 -3.389197 1 F s 130 2.956425 5 O s
# 70 2.747576 3 C py 101 -2.680181 4 O s
# 97 -2.483144 4 O s 69 2.436251 3 C px
# 159 2.350787 6 F s 41 -2.303928 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 8.295572D-01
# MO Center= -4.8D-02, -1.2D-01, -1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.538587 2 C s 35 -3.737746 2 C s
# 40 -3.559943 2 C px 159 -3.527205 6 F s
# 14 -3.493600 1 F s 42 -2.995729 2 C pz
# 68 -2.525612 3 C s 58 -2.105654 2 C dzz
# 53 -1.973606 2 C dxx 56 -1.843703 2 C dyy
#
# Vector 73 Occ=0.000000D+00 E= 8.935089D-01
# MO Center= 4.3D-01, -2.6D-01, 2.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -6.505581 5 O s 68 6.005900 3 C s
# 69 -3.803109 3 C px 71 -3.705650 3 C pz
# 101 3.358644 4 O s 70 -3.207773 3 C py
# 97 2.776105 4 O s 64 -2.278392 3 C s
# 133 -2.185113 5 O pz 42 2.085375 2 C pz
#
# Vector 74 Occ=0.000000D+00 E= 9.512374D-01
# MO Center= 3.2D-01, 1.7D-01, -1.3D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.621942 5 O s 97 3.896571 4 O s
# 101 3.263445 4 O s 70 -3.071646 3 C py
# 68 -3.031057 3 C s 126 -2.955991 5 O s
# 69 -2.599652 3 C px 71 2.563279 3 C pz
# 186 2.059664 8 H s 127 1.990665 5 O px
#
# Vector 75 Occ=0.000000D+00 E= 9.724238D-01
# MO Center= 5.3D-01, 1.9D-01, -1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.394958 3 C s 43 9.727054 2 C s
# 130 6.654550 5 O s 97 -6.307309 4 O s
# 39 6.097076 2 C s 126 -4.665325 5 O s
# 68 -4.035500 3 C s 64 3.360446 3 C s
# 70 3.266717 3 C py 187 -2.937334 8 H s
#
# Vector 76 Occ=0.000000D+00 E= 1.003932D+00
# MO Center= 3.6D-01, 1.2D-01, -6.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -9.414752 3 C s 39 9.085747 2 C s
# 130 3.868396 5 O s 69 2.374077 3 C px
# 64 2.195042 3 C s 70 2.168625 3 C py
# 97 -2.040874 4 O s 41 1.786198 2 C py
# 43 1.776330 2 C s 72 -1.704321 3 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.018530D+00
# MO Center= 6.0D-01, 5.3D-01, -1.0D+00, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.848149 5 O s 39 2.739996 2 C s
# 128 -1.925019 5 O py 72 1.760679 3 C s
# 42 -1.523418 2 C pz 101 -1.382543 4 O s
# 14 -1.370916 1 F s 186 -1.304148 8 H s
# 41 -1.293807 2 C py 98 -1.296190 4 O px
#
# Vector 78 Occ=0.000000D+00 E= 1.045345D+00
# MO Center= 5.8D-01, 2.0D-01, -7.9D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.386689 4 O s 126 -4.369628 5 O s
# 43 4.163078 2 C s 72 -3.913549 3 C s
# 70 -2.447951 3 C py 71 -2.440241 3 C pz
# 129 -2.409285 5 O pz 41 2.261476 2 C py
# 42 2.252990 2 C pz 130 -2.088330 5 O s
#
# Vector 79 Occ=0.000000D+00 E= 1.056391D+00
# MO Center= 7.1D-01, 6.6D-01, -5.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.555077 5 O s 68 -4.513176 3 C s
# 39 4.439579 2 C s 72 4.137936 3 C s
# 97 -3.109955 4 O s 43 -2.942364 2 C s
# 129 2.598508 5 O pz 71 2.585064 3 C pz
# 69 2.333429 3 C px 70 2.120451 3 C py
#
# Vector 80 Occ=0.000000D+00 E= 1.082339D+00
# MO Center= 1.1D+00, 1.0D+00, -2.6D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.767297 4 O s 126 3.033277 5 O s
# 130 -2.938860 5 O s 68 -2.803618 3 C s
# 41 -1.901500 2 C py 99 -1.884461 4 O py
# 75 -1.821127 3 C pz 97 -1.739015 4 O s
# 74 -1.613551 3 C py 73 -1.404865 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 1.088211D+00
# MO Center= 2.8D-01, 9.9D-02, -1.9D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.989053 3 C s 126 -4.465418 5 O s
# 130 4.264170 5 O s 97 -4.128385 4 O s
# 72 -3.731894 3 C s 39 -3.064816 2 C s
# 55 2.434874 2 C dxz 155 2.293259 6 F s
# 41 -1.994947 2 C py 187 -1.888734 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.110364D+00
# MO Center= 1.2D+00, 2.0D-01, -3.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.006074 3 C s 43 -6.458332 2 C s
# 126 5.228812 5 O s 97 3.717229 4 O s
# 68 -3.404479 3 C s 101 -2.762929 4 O s
# 39 2.163329 2 C s 74 -1.807853 3 C py
# 41 1.767345 2 C py 75 1.757719 3 C pz
#
# Vector 83 Occ=0.000000D+00 E= 1.115214D+00
# MO Center= 2.1D-01, 2.1D-01, 5.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.410016 4 O s 39 4.935291 2 C s
# 42 -2.801531 2 C pz 69 2.587599 3 C px
# 70 2.231083 3 C py 53 -2.008333 2 C dxx
# 176 1.828984 7 H s 126 1.716807 5 O s
# 43 1.646760 2 C s 72 -1.599349 3 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.138143D+00
# MO Center= 5.3D-01, 5.7D-01, -3.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.926986 3 C s 43 4.861529 2 C s
# 39 4.834146 2 C s 126 -4.782212 5 O s
# 71 -3.109630 3 C pz 14 -3.028786 1 F s
# 97 -2.772755 4 O s 101 1.652073 4 O s
# 129 -1.647807 5 O pz 100 1.339678 4 O pz
#
# Vector 85 Occ=0.000000D+00 E= 1.167011D+00
# MO Center= 4.9D-01, 1.9D-01, -2.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.809471 3 C s 39 4.593496 2 C s
# 43 -4.350519 2 C s 97 -3.032591 4 O s
# 101 -3.017661 4 O s 42 -2.953330 2 C pz
# 69 2.874048 3 C px 70 2.756846 3 C py
# 68 2.375330 3 C s 57 -2.288726 2 C dyz
#
# Vector 86 Occ=0.000000D+00 E= 1.200745D+00
# MO Center= 1.1D-01, -4.0D-01, 7.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.192586 1 F s 41 5.018969 2 C py
# 159 -3.283133 6 F s 43 -2.975969 2 C s
# 42 2.949809 2 C pz 72 2.732859 3 C s
# 68 2.650736 3 C s 39 -2.162405 2 C s
# 10 1.810024 1 F s 126 -1.735391 5 O s
#
# Vector 87 Occ=0.000000D+00 E= 1.229899D+00
# MO Center= 1.6D-01, -3.0D-01, 2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.629718 3 C s 40 -4.346964 2 C px
# 39 -4.035557 2 C s 42 4.035430 2 C pz
# 126 -3.432498 5 O s 159 -2.945217 6 F s
# 155 -2.348957 6 F s 54 -2.184386 2 C dxy
# 70 -1.875413 3 C py 86 -1.441707 3 C dyz
#
# Vector 88 Occ=0.000000D+00 E= 1.258709D+00
# MO Center= 2.9D-01, 1.7D-02, 3.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 10.146997 4 O s 68 -8.802024 3 C s
# 39 4.318572 2 C s 126 -4.155511 5 O s
# 69 -3.982083 3 C px 71 -3.791691 3 C pz
# 70 -3.496817 3 C py 101 2.754409 4 O s
# 99 -2.195412 4 O py 83 -2.092710 3 C dxy
#
# Vector 89 Occ=0.000000D+00 E= 1.301083D+00
# MO Center= -6.3D-01, -8.8D-01, -1.9D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.391591 3 C s 43 5.999738 2 C s
# 14 -4.486241 1 F s 71 3.091523 3 C pz
# 10 3.038323 1 F s 126 2.600950 5 O s
# 40 -2.423811 2 C px 68 2.068272 3 C s
# 155 -1.879713 6 F s 46 -1.748958 2 C pz
#
# Vector 90 Occ=0.000000D+00 E= 1.313928D+00
# MO Center= -2.5D-01, -1.1D+00, 3.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.424466 2 C s 68 -6.270935 3 C s
# 10 3.291089 1 F s 14 -2.721692 1 F s
# 72 -2.101309 3 C s 178 -2.022386 7 H s
# 71 -1.793964 3 C pz 53 1.660983 2 C dxx
# 126 -1.438782 5 O s 58 1.299316 2 C dzz
#
# Vector 91 Occ=0.000000D+00 E= 1.324296D+00
# MO Center= -7.6D-01, 1.0D-01, 1.2D+00, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.417956 2 C s 72 -5.950768 3 C s
# 155 5.798153 6 F s 159 -4.444019 6 F s
# 10 -2.570814 1 F s 41 -2.468816 2 C py
# 151 -1.826218 6 F s 45 1.749594 2 C py
# 126 1.732293 5 O s 71 1.617761 3 C pz
#
# Vector 92 Occ=0.000000D+00 E= 1.343871D+00
# MO Center= -2.3D-01, -5.7D-02, -3.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.687818 3 C s 39 -4.683039 2 C s
# 64 -3.640509 3 C s 82 -2.496014 3 C dxx
# 87 -2.419832 3 C dzz 85 -2.373291 3 C dyy
# 187 -2.109976 8 H s 41 2.027505 2 C py
# 10 1.822868 1 F s 97 1.757405 4 O s
#
# Vector 93 Occ=0.000000D+00 E= 1.379495D+00
# MO Center= -9.6D-01, -2.0D-01, 6.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.172412 3 C s 43 3.155602 2 C s
# 72 -3.074423 3 C s 46 -1.852879 2 C pz
# 159 -1.440809 6 F s 187 -1.410362 8 H s
# 42 1.296434 2 C pz 158 -1.258730 6 F pz
# 14 -1.185059 1 F s 69 -1.122237 3 C px
#
# Vector 94 Occ=0.000000D+00 E= 1.388062D+00
# MO Center= -6.2D-01, -1.0D+00, 1.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.269034 3 C s 39 3.072021 2 C s
# 40 -2.882686 2 C px 187 -2.121605 8 H s
# 130 2.001443 5 O s 155 -1.953664 6 F s
# 10 -1.778392 1 F s 126 1.765746 5 O s
# 71 1.624515 3 C pz 101 1.594504 4 O s
#
# Vector 95 Occ=0.000000D+00 E= 1.405829D+00
# MO Center= -4.3D-01, -3.4D-01, 4.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.341414 3 C s 39 3.516348 2 C s
# 72 2.909955 3 C s 64 -2.550947 3 C s
# 130 -2.486876 5 O s 176 2.414499 7 H s
# 40 -2.375477 2 C px 35 -2.240637 2 C s
# 82 -2.195671 3 C dxx 85 -2.112690 3 C dyy
#
# Vector 96 Occ=0.000000D+00 E= 1.431045D+00
# MO Center= -4.8D-01, -3.0D-01, 5.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.429690 1 F s 72 2.555200 3 C s
# 35 -2.490927 2 C s 43 -2.460275 2 C s
# 155 2.455274 6 F s 56 -1.942893 2 C dyy
# 176 1.883324 7 H s 64 1.697280 3 C s
# 53 -1.676981 2 C dxx 58 -1.681703 2 C dzz
#
# Vector 97 Occ=0.000000D+00 E= 1.447971D+00
# MO Center= 1.1D-01, -1.7D-01, -1.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.049258 2 C s 68 9.478395 3 C s
# 101 -4.086909 4 O s 72 4.016202 3 C s
# 130 -3.734195 5 O s 64 -3.459821 3 C s
# 43 -3.333189 2 C s 87 -3.312133 3 C dzz
# 10 -3.290121 1 F s 155 -3.112738 6 F s
#
# Vector 98 Occ=0.000000D+00 E= 1.453532D+00
# MO Center= 2.7D-01, -7.4D-01, 1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.816715 2 C s 72 -5.413322 3 C s
# 68 5.043331 3 C s 177 -4.995791 7 H s
# 176 -4.425514 7 H s 42 3.865226 2 C pz
# 55 2.636432 2 C dxz 44 2.327958 2 C px
# 184 2.185005 7 H pz 40 2.133088 2 C px
#
# Vector 99 Occ=0.000000D+00 E= 1.493073D+00
# MO Center= 2.2D-01, 8.4D-02, -1.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.111781 3 C s 97 4.416518 4 O s
# 39 -4.125952 2 C s 10 3.523891 1 F s
# 87 -3.430858 3 C dzz 42 3.204175 2 C pz
# 64 -3.214052 3 C s 69 -3.194481 3 C px
# 70 -3.054968 3 C py 130 -2.105388 5 O s
#
# Vector 100 Occ=0.000000D+00 E= 1.511805D+00
# MO Center= -2.5D-01, -1.9D-01, 3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 21.821556 2 C s 35 -6.993573 2 C s
# 53 -5.298774 2 C dxx 58 -5.012162 2 C dzz
# 56 -4.871931 2 C dyy 14 -4.671621 1 F s
# 68 -4.432354 3 C s 159 -3.306933 6 F s
# 176 1.831886 7 H s 16 -1.726196 1 F py
#
# Vector 101 Occ=0.000000D+00 E= 1.527029D+00
# MO Center= 2.5D-01, 9.6D-02, -4.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.369496 3 C s 130 -4.581349 5 O s
# 85 -2.661849 3 C dyy 187 2.582101 8 H s
# 126 -2.231298 5 O s 82 -2.212099 3 C dxx
# 71 -2.170440 3 C pz 64 -2.106711 3 C s
# 43 1.681057 2 C s 10 1.467423 1 F s
#
# Vector 102 Occ=0.000000D+00 E= 1.589817D+00
# MO Center= 2.0D-01, 7.4D-02, -2.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 20.669796 2 C s 68 -7.712547 3 C s
# 35 -5.937948 2 C s 58 -4.470434 2 C dzz
# 53 -4.092990 2 C dxx 56 -3.913819 2 C dyy
# 159 -3.378877 6 F s 14 -3.078075 1 F s
# 97 -2.882127 4 O s 64 2.647103 3 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.657403D+00
# MO Center= 1.5D-01, 3.1D-01, -1.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.694355 6 F s 10 2.330568 1 F s
# 42 1.938249 2 C pz 68 -1.933504 3 C s
# 72 -1.822612 3 C s 43 1.739786 2 C s
# 58 -1.703058 2 C dzz 130 1.577518 5 O s
# 56 -1.448909 2 C dyy 126 -1.417303 5 O s
#
# Vector 104 Occ=0.000000D+00 E= 1.733925D+00
# MO Center= 3.0D-01, 2.9D-01, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.758216 3 C s 155 -1.065768 6 F s
# 87 -1.028548 3 C dzz 64 -0.975850 3 C s
# 97 0.874543 4 O s 69 -0.812153 3 C px
# 142 0.763508 5 O dxz 39 -0.744938 2 C s
# 143 0.678231 5 O dyy 126 0.629060 5 O s
#
# Vector 105 Occ=0.000000D+00 E= 1.790907D+00
# MO Center= 8.3D-01, 6.1D-01, -2.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.287162 2 C s 68 -4.411408 3 C s
# 35 -3.884205 2 C s 97 -3.316670 4 O s
# 87 2.985850 3 C dzz 58 -2.747142 2 C dzz
# 56 -2.573128 2 C dyy 64 2.512661 3 C s
# 53 -2.287366 2 C dxx 159 -2.103088 6 F s
#
# Vector 106 Occ=0.000000D+00 E= 1.931914D+00
# MO Center= 7.0D-02, 1.3D-01, -2.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.815004 2 C s 40 -1.270154 2 C px
# 70 1.040636 3 C py 10 -1.030858 1 F s
# 126 0.987685 5 O s 159 -0.953463 6 F s
# 42 -0.933639 2 C pz 84 0.882865 3 C dxz
# 142 0.854795 5 O dxz 86 -0.849355 3 C dyz
#
# Vector 107 Occ=0.000000D+00 E= 1.938463D+00
# MO Center= -1.2D-01, -3.7D-01, -5.8D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.743530 2 C s 68 -1.788487 3 C s
# 70 1.326387 3 C py 10 -1.306862 1 F s
# 176 -1.219061 7 H s 40 1.177295 2 C px
# 144 1.086221 5 O dyz 71 -1.032036 3 C pz
# 69 0.899676 3 C px 85 0.878327 3 C dyy
#
# Vector 108 Occ=0.000000D+00 E= 2.007050D+00
# MO Center= -6.0D-01, -4.9D-01, 5.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 1.272097 4 O s 72 0.978257 3 C s
# 71 -0.947028 3 C pz 26 0.811399 1 F dxz
# 28 -0.678136 1 F dyz 69 -0.672954 3 C px
# 87 -0.670724 3 C dzz 41 0.657560 2 C py
# 43 -0.635219 2 C s 130 -0.549404 5 O s
#
# Vector 109 Occ=0.000000D+00 E= 2.050328D+00
# MO Center= -2.2D-01, 1.5D-01, 6.6D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.166001 2 C s 186 2.700272 8 H s
# 126 -2.564990 5 O s 68 -2.068237 3 C s
# 187 -1.383099 8 H s 43 1.325235 2 C s
# 128 1.253043 5 O py 130 1.098747 5 O s
# 71 -0.896139 3 C pz 192 0.884292 8 H px
#
# Vector 110 Occ=0.000000D+00 E= 2.101500D+00
# MO Center= -1.1D-02, 1.2D-01, 8.4D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.061402 3 C s 82 -0.956776 3 C dxx
# 71 0.939060 3 C pz 84 -0.885996 3 C dxz
# 86 0.886839 3 C dyz 142 -0.858001 5 O dxz
# 114 0.687106 4 O dyy 26 0.679552 1 F dxz
# 40 -0.624393 2 C px 98 0.550376 4 O px
#
# Vector 111 Occ=0.000000D+00 E= 2.125250D+00
# MO Center= 8.8D-02, -2.2D-01, -4.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.633027 8 H s 126 -3.968226 5 O s
# 39 -3.604313 2 C s 128 2.178981 5 O py
# 127 2.128721 5 O px 130 1.946429 5 O s
# 187 -1.730266 8 H s 193 1.656019 8 H py
# 72 -1.612487 3 C s 141 -1.414230 5 O dxy
#
# Vector 112 Occ=0.000000D+00 E= 2.149367D+00
# MO Center= -4.1D-01, -5.0D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.853141 5 O s 186 1.728837 8 H s
# 68 -1.483007 3 C s 187 -1.406014 8 H s
# 71 1.141328 3 C pz 39 -1.117571 2 C s
# 129 1.117029 5 O pz 54 -1.040269 2 C dxy
# 41 -0.971036 2 C py 126 0.830159 5 O s
#
# Vector 113 Occ=0.000000D+00 E= 2.210101D+00
# MO Center= -3.8D-01, -1.1D-01, 5.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.831935 3 C s 57 -1.589403 2 C dyz
# 82 -1.360584 3 C dxx 58 1.284315 2 C dzz
# 83 -1.281623 3 C dxy 39 -1.176259 2 C s
# 176 -1.142299 7 H s 126 -0.994140 5 O s
# 54 -0.967536 2 C dxy 35 0.866623 2 C s
#
# Vector 114 Occ=0.000000D+00 E= 2.283085D+00
# MO Center= 1.1D-01, 5.7D-02, -9.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.164246 5 O s 39 -4.844947 2 C s
# 129 3.954470 5 O pz 43 -3.824198 2 C s
# 72 3.765929 3 C s 71 3.742934 3 C pz
# 64 -2.649519 3 C s 87 -2.402076 3 C dzz
# 84 -1.802827 3 C dxz 101 -1.720915 4 O s
#
# Vector 115 Occ=0.000000D+00 E= 2.353279D+00
# MO Center= -5.2D-02, -2.3D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.352042 5 O s 186 -5.729938 8 H s
# 72 3.468179 3 C s 128 -3.383409 5 O py
# 43 -3.224936 2 C s 127 -2.664259 5 O px
# 39 1.851738 2 C s 70 1.851576 3 C py
# 101 -1.795407 4 O s 141 1.791662 5 O dxy
#
# Vector 116 Occ=0.000000D+00 E= 2.469051D+00
# MO Center= -1.2D-01, -5.1D-04, 3.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.140125 4 O s 55 2.295331 2 C dxz
# 41 -1.996756 2 C py 70 -1.942427 3 C py
# 39 -1.832313 2 C s 99 -1.827134 4 O py
# 176 -1.720205 7 H s 101 1.666419 4 O s
# 69 -1.580851 3 C px 83 -1.492527 3 C dxy
#
# Vector 117 Occ=0.000000D+00 E= 2.479881D+00
# MO Center= -3.3D-01, -3.6D-01, 5.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.406851 4 O s 54 2.385495 2 C dxy
# 68 -2.247049 3 C s 41 -1.779469 2 C py
# 155 1.610976 6 F s 10 -1.548909 1 F s
# 159 1.476026 6 F s 39 -1.442999 2 C s
# 69 -1.416629 3 C px 101 1.385588 4 O s
#
# Vector 118 Occ=0.000000D+00 E= 2.542433D+00
# MO Center= 4.7D-01, 3.5D-01, -5.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.973521 4 O s 39 -3.547249 2 C s
# 43 -3.180514 2 C s 72 3.107061 3 C s
# 86 -2.849497 3 C dyz 84 -2.629685 3 C dxz
# 70 -2.321413 3 C py 69 -2.305307 3 C px
# 98 -1.903533 4 O px 64 -1.792931 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 2.557621D+00
# MO Center= 8.7D-01, 7.1D-01, -2.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.341197 4 O s 69 -2.868084 3 C px
# 98 -2.844055 4 O px 64 -2.804022 3 C s
# 70 -2.717801 3 C py 39 -2.680810 2 C s
# 99 -2.665840 4 O py 68 -2.408986 3 C s
# 130 -2.406759 5 O s 101 2.036268 4 O s
#
# Vector 120 Occ=0.000000D+00 E= 2.594598D+00
# MO Center= -3.0D-01, -4.8D-01, 2.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 2.626683 7 H s 83 1.640811 3 C dxy
# 58 -1.625108 2 C dzz 155 1.593555 6 F s
# 42 -1.534735 2 C pz 54 1.373234 2 C dxy
# 97 -1.366584 4 O s 82 1.302941 3 C dxx
# 55 -1.286292 2 C dxz 159 1.235609 6 F s
#
# Vector 121 Occ=0.000000D+00 E= 2.635404D+00
# MO Center= -3.1D-01, -3.5D-01, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.787046 5 O s 155 -2.221852 6 F s
# 10 -2.017813 1 F s 40 -2.018650 2 C px
# 129 1.782375 5 O pz 43 1.705396 2 C s
# 57 1.634333 2 C dyz 56 1.496007 2 C dyy
# 71 1.451504 3 C pz 35 1.212986 2 C s
#
# Vector 122 Occ=0.000000D+00 E= 2.732706D+00
# MO Center= -7.2D-02, -1.6D-01, -2.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.366139 5 O s 10 -1.809622 1 F s
# 86 1.780988 3 C dyz 87 -1.532331 3 C dzz
# 35 1.460633 2 C s 70 1.452294 3 C py
# 42 -1.387299 2 C pz 43 1.361051 2 C s
# 130 -1.265323 5 O s 53 1.238449 2 C dxx
#
# Vector 123 Occ=0.000000D+00 E= 2.752093D+00
# MO Center= 1.4D-01, -5.2D-01, 7.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.049383 2 C s 176 -4.324197 7 H s
# 68 -2.628946 3 C s 43 -2.501867 2 C s
# 72 2.433370 3 C s 40 2.264627 2 C px
# 126 2.134935 5 O s 84 -1.549273 3 C dxz
# 87 -1.415440 3 C dzz 57 -1.400901 2 C dyz
#
# Vector 124 Occ=0.000000D+00 E= 2.833075D+00
# MO Center= 2.7D-01, -2.1D-01, 2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.633595 7 H s 35 -2.170726 2 C s
# 84 -1.996372 3 C dxz 58 -1.781461 2 C dzz
# 42 -1.497676 2 C pz 155 1.486085 6 F s
# 86 -1.400148 3 C dyz 182 -1.271820 7 H px
# 68 -1.215414 3 C s 54 1.193478 2 C dxy
#
# Vector 125 Occ=0.000000D+00 E= 2.890818D+00
# MO Center= 3.1D-01, 1.1D-01, -8.3D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.389757 2 C s 68 -1.300397 3 C s
# 65 -1.253926 3 C px 126 1.240727 5 O s
# 66 1.148418 3 C py 97 0.959716 4 O s
# 72 0.858796 3 C s 69 0.852054 3 C px
# 53 0.847299 2 C dxx 71 -0.827421 3 C pz
#
# Vector 126 Occ=0.000000D+00 E= 2.998765D+00
# MO Center= 2.5D-01, -5.6D-02, 9.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.432041 5 O s 97 3.316603 4 O s
# 72 2.129177 3 C s 68 -2.104271 3 C s
# 83 -1.812301 3 C dxy 43 -1.566875 2 C s
# 130 -1.572533 5 O s 10 1.381357 1 F s
# 155 1.205598 6 F s 64 -1.138164 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.111537D+00
# MO Center= 6.3D-01, 5.3D-01, -9.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.885107 4 O s 126 -6.649562 5 O s
# 130 3.484555 5 O s 143 2.116757 5 O dyy
# 140 2.083899 5 O dxx 114 -1.896268 4 O dyy
# 111 -1.884806 4 O dxx 145 1.764376 5 O dzz
# 116 -1.694590 4 O dzz 68 -1.504083 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 3.163360D+00
# MO Center= 9.6D-01, 7.8D-01, -5.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.436692 4 O s 72 3.928638 3 C s
# 43 -2.887301 2 C s 126 2.644631 5 O s
# 101 -2.523800 4 O s 39 -2.308222 2 C s
# 116 -2.200369 4 O dzz 111 -2.118037 4 O dxx
# 114 -2.125180 4 O dyy 130 -2.036238 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.258296D+00
# MO Center= 2.6D-01, -7.8D-02, 1.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.442178 3 C s 155 -1.533788 6 F s
# 41 1.419358 2 C py 54 -1.280029 2 C dxy
# 72 1.181421 3 C s 86 -1.121151 3 C dyz
# 80 1.105645 3 C dyz 97 -1.075229 4 O s
# 14 1.065139 1 F s 55 -1.066401 2 C dxz
#
# Vector 130 Occ=0.000000D+00 E= 3.292596D+00
# MO Center= 2.6D-01, -5.2D-02, 2.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.714637 2 C s 176 2.461022 7 H s
# 35 -2.361242 2 C s 10 1.546594 1 F s
# 55 -1.543591 2 C dxz 58 -1.348465 2 C dzz
# 56 -1.298382 2 C dyy 159 -1.295229 6 F s
# 126 1.249556 5 O s 53 -1.103254 2 C dxx
#
# Vector 131 Occ=0.000000D+00 E= 3.334257D+00
# MO Center= 5.3D-01, 3.4D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.079888 5 O s 39 1.041079 2 C s
# 76 0.922452 3 C dxx 79 -0.905591 3 C dyy
# 82 -0.819734 3 C dxx 83 -0.563389 3 C dxy
# 155 -0.544917 6 F s 84 0.519894 3 C dxz
# 55 0.509403 2 C dxz 42 -0.505100 2 C pz
#
# Vector 132 Occ=0.000000D+00 E= 3.364713D+00
# MO Center= 1.6D-01, -2.0D-01, 3.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.533679 2 C s 68 -2.979521 3 C s
# 42 -2.009704 2 C pz 176 1.986796 7 H s
# 54 1.777535 2 C dxy 55 -1.766559 2 C dxz
# 71 -1.463838 3 C pz 38 -1.220680 2 C pz
# 87 -1.215200 3 C dzz 35 -1.195649 2 C s
#
# Vector 133 Occ=0.000000D+00 E= 3.414082D+00
# MO Center= 2.2D-01, -6.8D-02, 2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.368711 3 C s 126 2.007636 5 O s
# 86 -1.901815 3 C dyz 72 1.839151 3 C s
# 58 -1.516290 2 C dzz 35 -1.419220 2 C s
# 130 -1.404961 5 O s 43 -1.350266 2 C s
# 57 -1.291571 2 C dyz 51 1.034620 2 C dyz
#
# Vector 134 Occ=0.000000D+00 E= 3.442845D+00
# MO Center= 1.7D-01, -1.4D-01, 1.5D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.214742 2 C px 126 -1.845897 5 O s
# 68 1.761314 3 C s 64 -1.726086 3 C s
# 176 -1.376906 7 H s 155 1.338263 6 F s
# 54 1.302544 2 C dxy 85 -1.255350 3 C dyy
# 57 -1.208885 2 C dyz 159 1.185338 6 F s
#
# Vector 135 Occ=0.000000D+00 E= 3.493550D+00
# MO Center= 2.2D-01, -4.9D-02, 2.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.005587 5 O s 97 -2.568228 4 O s
# 67 2.045971 3 C pz 71 1.925491 3 C pz
# 43 1.912654 2 C s 57 1.844118 2 C dyz
# 83 1.846114 3 C dxy 84 -1.835767 3 C dxz
# 58 -1.696877 2 C dzz 72 -1.458186 3 C s
#
# Vector 136 Occ=0.000000D+00 E= 3.537307D+00
# MO Center= 2.5D-01, -2.9D-03, 1.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.971761 3 C s 53 -2.049011 2 C dxx
# 41 -1.975230 2 C py 57 1.913265 2 C dyz
# 86 -1.793273 3 C dyz 72 -1.737103 3 C s
# 35 -1.698192 2 C s 176 1.706498 7 H s
# 40 -1.638223 2 C px 71 1.615536 3 C pz
#
# Vector 137 Occ=0.000000D+00 E= 3.559561D+00
# MO Center= 1.3D-01, -1.5D-01, 1.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.814731 5 O s 97 -3.522175 4 O s
# 69 2.176199 3 C px 70 2.147917 3 C py
# 43 -2.068639 2 C s 72 1.889530 3 C s
# 186 -1.829152 8 H s 129 1.760590 5 O pz
# 65 1.509137 3 C px 87 -1.480895 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 3.644205D+00
# MO Center= 1.8D-01, -9.1D-02, 1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.913207 7 H s 68 3.377845 3 C s
# 97 -3.112844 4 O s 155 -2.931551 6 F s
# 55 -2.775471 2 C dxz 40 -2.224225 2 C px
# 36 -2.044723 2 C px 39 1.906468 2 C s
# 42 -1.651394 2 C pz 83 1.581834 3 C dxy
#
# Vector 139 Occ=0.000000D+00 E= 3.682057D+00
# MO Center= 2.0D-01, -9.9D-02, -2.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.270435 2 C s 72 -3.047034 3 C s
# 176 -2.520327 7 H s 68 2.456217 3 C s
# 39 -2.069591 2 C s 10 2.030764 1 F s
# 42 1.966375 2 C pz 97 -1.846570 4 O s
# 54 -1.730104 2 C dxy 38 1.436138 2 C pz
#
# Vector 140 Occ=0.000000D+00 E= 3.757109D+00
# MO Center= -3.4D-01, -4.9D-01, -1.5D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.794205 2 C s 43 1.106432 2 C s
# 189 -0.903039 8 H px 42 -0.827437 2 C pz
# 72 -0.803345 3 C s 190 0.738083 8 H py
# 10 -0.721796 1 F s 155 0.621227 6 F s
# 159 -0.573547 6 F s 192 0.510784 8 H px
#
# Vector 141 Occ=0.000000D+00 E= 3.821359D+00
# MO Center= 4.0D-01, 1.1D-01, -6.2D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.418814 1 F s 68 2.481837 3 C s
# 39 -1.635085 2 C s 83 1.564336 3 C dxy
# 42 1.331906 2 C pz 77 -1.283880 3 C dxy
# 97 1.189769 4 O s 155 -1.176135 6 F s
# 38 1.134275 2 C pz 12 1.120216 1 F py
#
# Vector 142 Occ=0.000000D+00 E= 3.963189D+00
# MO Center= -1.9D-01, -4.4D-01, 5.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.033900 6 F s 10 -3.324253 1 F s
# 39 -1.737374 2 C s 72 -1.738711 3 C s
# 43 1.369117 2 C s 174 -1.206296 6 F dzz
# 172 -1.144976 6 F dyy 14 1.113802 1 F s
# 37 -1.074711 2 C py 156 1.064062 6 F px
#
# Vector 143 Occ=0.000000D+00 E= 3.983998D+00
# MO Center= 3.6D-01, -7.4D-01, 9.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.756737 1 F s 14 -2.161473 1 F s
# 41 -1.532909 2 C py 126 1.354371 5 O s
# 43 1.302216 2 C s 180 -1.045857 7 H py
# 72 -1.030461 3 C s 159 1.018842 6 F s
# 71 0.988258 3 C pz 24 -0.919379 1 F dxx
#
# Vector 144 Occ=0.000000D+00 E= 4.023748D+00
# MO Center= 2.7D-01, -5.0D-01, 6.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.629668 1 F s 155 -1.661984 6 F s
# 72 1.291621 3 C s 43 -1.222465 2 C s
# 41 1.123556 2 C py 24 -0.910097 1 F dxx
# 29 -0.850091 1 F dzz 126 0.839675 5 O s
# 12 0.800402 1 F py 37 0.752457 2 C py
#
# Vector 145 Occ=0.000000D+00 E= 4.063489D+00
# MO Center= -3.6D-01, -4.1D-01, 5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.132764 1 F s 155 5.063185 6 F s
# 39 -3.643828 2 C s 43 3.298798 2 C s
# 68 3.169810 3 C s 159 -1.926331 6 F s
# 72 -1.866617 3 C s 126 -1.843650 5 O s
# 97 1.734577 4 O s 42 1.600936 2 C pz
#
# Vector 146 Occ=0.000000D+00 E= 4.149159D+00
# MO Center= -3.4D-01, -4.5D-01, -8.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.801414 6 F s 39 1.929815 2 C s
# 187 1.914844 8 H s 97 -1.666160 4 O s
# 130 -1.605867 5 O s 14 -1.379828 1 F s
# 70 1.337810 3 C py 43 1.266131 2 C s
# 10 1.161843 1 F s 42 -1.124915 2 C pz
#
# Vector 147 Occ=0.000000D+00 E= 4.169013D+00
# MO Center= -1.8D-01, -4.2D-01, -1.2D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.756713 2 C s 68 -1.914684 3 C s
# 10 -1.643087 1 F s 42 -1.611482 2 C pz
# 126 1.228950 5 O s 97 -1.069202 4 O s
# 87 1.049929 3 C dzz 187 -1.033877 8 H s
# 141 -0.981544 5 O dxy 86 -0.975188 3 C dyz
#
# Vector 148 Occ=0.000000D+00 E= 4.280309D+00
# MO Center= -5.7D-01, -7.2D-01, 5.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.147662 1 F s 68 -1.610106 3 C s
# 37 -1.551898 2 C py 14 -1.521866 1 F s
# 155 -1.419304 6 F s 27 -1.288034 1 F dyy
# 72 -1.270884 3 C s 159 1.110904 6 F s
# 43 1.093314 2 C s 48 1.004875 2 C dxy
#
# Vector 149 Occ=0.000000D+00 E= 4.308917D+00
# MO Center= -1.3D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.419972 2 C s 72 -2.286825 3 C s
# 68 -2.023731 3 C s 97 1.550722 4 O s
# 155 1.473727 6 F s 10 1.420185 1 F s
# 14 -1.412748 1 F s 159 -1.356272 6 F s
# 38 1.328938 2 C pz 39 1.269027 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 4.857648D+00
# MO Center= 3.5D-01, -5.5D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.489946 2 C s 72 -2.386759 3 C s
# 177 -1.219389 7 H s 49 -1.109971 2 C dxz
# 39 -1.082463 2 C s 38 -0.963832 2 C pz
# 36 -0.949507 2 C px 68 0.917869 3 C s
# 181 -0.875746 7 H pz 58 0.833900 2 C dzz
#
# Vector 151 Occ=0.000000D+00 E= 4.958077D+00
# MO Center= 2.9D-01, 2.3D-01, -1.5D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.108534 5 O px 124 -0.948379 5 O py
# 119 -0.900016 5 O px 127 -0.782612 5 O px
# 120 0.769087 5 O py 128 0.600779 5 O py
# 43 -0.563948 2 C s 176 0.448307 7 H s
# 42 -0.421832 2 C pz 177 0.406077 7 H s
#
# Vector 152 Occ=0.000000D+00 E= 5.022952D+00
# MO Center= 1.3D+00, 1.1D+00, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.086227 4 O px 95 -1.021773 4 O py
# 90 -0.872604 4 O px 91 0.822820 4 O py
# 98 -0.761357 4 O px 99 0.656180 4 O py
# 102 0.401222 4 O px 123 0.391827 5 O px
# 73 -0.387607 3 C px 74 0.369445 3 C py
#
# Vector 153 Occ=0.000000D+00 E= 5.169331D+00
# MO Center= 1.3D+00, 1.1D+00, -2.3D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.866851 3 C pz 96 1.605486 4 O pz
# 126 1.576359 5 O s 39 -1.232360 2 C s
# 92 -1.217332 4 O pz 130 1.014557 5 O s
# 100 -0.931391 4 O pz 84 -0.850266 3 C dxz
# 72 -0.734493 3 C s 86 -0.700911 3 C dyz
#
# Vector 154 Occ=0.000000D+00 E= 5.561491D+00
# MO Center= 1.8D-01, 8.0D-02, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.585231 5 O pz 68 1.457451 3 C s
# 64 -1.216823 3 C s 186 -1.082702 8 H s
# 121 -1.056374 5 O pz 84 -0.960577 3 C dxz
# 97 0.944905 4 O s 87 -0.937693 3 C dzz
# 72 -0.928990 3 C s 67 0.838755 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.948247D+00
# MO Center= 4.3D-01, 3.0D-01, -1.1D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.841974 3 C s 64 -1.540082 3 C s
# 124 1.122288 5 O py 186 1.066302 8 H s
# 123 1.047369 5 O px 141 -0.943393 5 O dxy
# 84 -0.915659 3 C dxz 86 -0.878945 3 C dyz
# 95 -0.855850 4 O py 94 -0.807476 4 O px
#
# Vector 156 Occ=0.000000D+00 E= 6.291025D+00
# MO Center= -5.6D-01, -6.4D-01, 4.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.659178 2 C s 43 1.660445 2 C s
# 7 -1.058542 1 F px 159 -0.936004 6 F s
# 3 0.859567 1 F px 35 -0.773652 2 C s
# 153 -0.765438 6 F py 11 0.734537 1 F px
# 40 -0.697708 2 C px 44 0.688882 2 C px
#
# Vector 157 Occ=0.000000D+00 E= 6.308835D+00
# MO Center= 2.7D-02, -6.2D-02, 2.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.328078 3 C px 66 1.257203 3 C py
# 83 1.136418 3 C dxy 95 1.010250 4 O py
# 94 0.990828 4 O px 67 0.962039 3 C pz
# 112 -0.962121 4 O dxy 64 0.853525 3 C s
# 97 -0.833177 4 O s 85 0.779126 3 C dyy
#
# Vector 158 Occ=0.000000D+00 E= 6.334114D+00
# MO Center= -8.4D-01, 3.1D-01, 1.0D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.938857 2 C s 154 -1.178431 6 F pz
# 150 0.938057 6 F pz 43 0.922898 2 C s
# 158 0.890390 6 F pz 152 -0.875247 6 F px
# 14 -0.819712 1 F s 178 -0.794708 7 H s
# 148 0.710069 6 F px 46 0.665109 2 C pz
#
# Vector 159 Occ=0.000000D+00 E= 6.338906D+00
# MO Center= -7.8D-01, -4.5D-01, 7.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 -0.987126 6 F py 7 0.902098 1 F px
# 39 -0.805522 2 C s 149 0.789453 6 F py
# 3 -0.719743 1 F px 157 0.663250 6 F py
# 68 -0.655322 3 C s 11 -0.636130 1 F px
# 72 -0.617666 3 C s 159 0.532733 6 F s
#
# Vector 160 Occ=0.000000D+00 E= 6.391293D+00
# MO Center= -3.3D-01, -9.6D-01, -7.0D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.331299 1 F pz 72 -1.169318 3 C s
# 5 -1.050753 1 F pz 97 1.044175 4 O s
# 83 -0.960994 3 C dxy 13 -0.899654 1 F pz
# 65 -0.845802 3 C px 66 -0.816321 3 C py
# 43 0.762832 2 C s 64 -0.758407 3 C s
#
# Vector 161 Occ=0.000000D+00 E= 6.516766D+00
# MO Center= -6.9D-01, -5.0D-01, 6.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.638087 2 C s 43 1.460224 2 C s
# 97 -1.029108 4 O s 68 -0.969319 3 C s
# 8 0.954318 1 F py 35 -0.919157 2 C s
# 14 -0.882809 1 F s 159 -0.873190 6 F s
# 70 0.834711 3 C py 152 0.832119 6 F px
#
# Vector 162 Occ=0.000000D+00 E= 6.691992D+00
# MO Center= -3.3D-01, -3.1D-01, 3.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -0.964784 3 C s 8 0.951789 1 F py
# 43 0.880925 2 C s 83 0.768914 3 C dxy
# 97 -0.726138 4 O s 4 -0.714208 1 F py
# 39 0.647081 2 C s 152 -0.646799 6 F px
# 64 0.636746 3 C s 37 0.580505 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 6.758492D+00
# MO Center= 8.2D-01, 7.8D-01, -4.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -1.111691 4 O dyz 107 1.052110 4 O dxz
# 39 -0.582415 2 C s 115 0.563051 4 O dyz
# 113 -0.536889 4 O dxz 134 0.485164 5 O dxx
# 155 0.434431 6 F s 152 -0.387044 6 F px
# 137 -0.384225 5 O dyy 136 0.315232 5 O dxz
#
# Vector 164 Occ=0.000000D+00 E= 6.821959D+00
# MO Center= 4.5D-01, 4.0D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.862364 5 O dxz 137 0.682602 5 O dyy
# 138 -0.637590 5 O dyz 39 -0.616524 2 C s
# 134 -0.567284 5 O dxx 105 -0.549710 4 O dxx
# 142 -0.551040 5 O dxz 126 -0.425883 5 O s
# 70 -0.422049 3 C py 143 -0.417157 5 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.840495D+00
# MO Center= 1.2D+00, 1.1D+00, -3.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.381195 2 C s 110 0.937544 4 O dzz
# 106 0.691847 4 O dxy 130 -0.616916 5 O s
# 97 0.611352 4 O s 69 -0.592378 3 C px
# 108 -0.545991 4 O dyy 136 -0.532028 5 O dxz
# 126 -0.525239 5 O s 35 -0.516698 2 C s
#
# Vector 166 Occ=0.000000D+00 E= 6.949873D+00
# MO Center= 4.6D-01, 3.9D-01, -1.3D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 0.984198 5 O dyz 136 -0.871198 5 O dxz
# 107 0.716568 4 O dxz 39 0.699732 2 C s
# 144 -0.693385 5 O dyz 84 0.648962 3 C dxz
# 134 -0.633002 5 O dxx 109 -0.622043 4 O dyz
# 142 0.612863 5 O dxz 137 0.488640 5 O dyy
#
# Vector 167 Occ=0.000000D+00 E= 7.065481D+00
# MO Center= 1.2D+00, 1.0D+00, -4.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.886953 4 O dyy 105 0.881081 4 O dxx
# 114 0.721216 4 O dyy 82 -0.678207 3 C dxx
# 136 0.671605 5 O dxz 111 -0.649016 4 O dxx
# 176 -0.612447 7 H s 142 -0.539644 5 O dxz
# 39 0.470392 2 C s 55 0.418690 2 C dxz
#
# Vector 168 Occ=0.000000D+00 E= 7.136915D+00
# MO Center= 8.3D-01, 6.8D-01, -7.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.353886 3 C dxy 85 1.148807 3 C dyy
# 97 -1.135158 4 O s 107 1.046626 4 O dxz
# 109 1.023383 4 O dyz 138 -0.971472 5 O dyz
# 39 0.919960 2 C s 113 -0.887402 4 O dxz
# 115 -0.873133 4 O dyz 82 0.855552 3 C dxx
#
# Vector 169 Occ=0.000000D+00 E= 7.176956D+00
# MO Center= 5.9D-01, 4.9D-01, -1.1D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.026876 5 O s 97 -2.467681 4 O s
# 69 1.438181 3 C px 129 1.442215 5 O pz
# 70 1.362923 3 C py 71 1.230013 3 C pz
# 135 -1.094352 5 O dxy 186 -1.094603 8 H s
# 101 -1.082395 4 O s 106 1.017170 4 O dxy
#
# Vector 170 Occ=0.000000D+00 E= 7.258309D+00
# MO Center= 9.6D-01, 8.3D-01, -7.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.714147 4 O s 126 3.654483 5 O s
# 72 2.516338 3 C s 43 -2.382018 2 C s
# 87 -1.802262 3 C dzz 68 1.687779 3 C s
# 82 -1.613557 3 C dxx 130 -1.621075 5 O s
# 85 -1.563202 3 C dyy 186 -1.544188 8 H s
#
# Vector 171 Occ=0.000000D+00 E= 7.330689D+00
# MO Center= 4.6D-01, 3.8D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.425368 2 C s 97 -2.236934 4 O s
# 87 1.706233 3 C dzz 128 -1.277930 5 O py
# 127 -1.270728 5 O px 68 -1.260965 3 C s
# 142 -1.226987 5 O dxz 186 -1.193962 8 H s
# 35 -1.178296 2 C s 126 -1.177037 5 O s
#
# Vector 172 Occ=0.000000D+00 E= 7.445934D+00
# MO Center= 4.2D-01, 3.4D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.591756 3 C dyz 186 -1.534004 8 H s
# 84 1.454246 3 C dxz 126 1.447628 5 O s
# 135 -1.372980 5 O dxy 141 1.351802 5 O dxy
# 145 -0.891048 5 O dzz 113 0.757713 4 O dxz
# 115 0.685728 4 O dyz 128 -0.663547 5 O py
#
# Vector 173 Occ=0.000000D+00 E= 8.680053D+00
# MO Center= -7.6D-02, -4.4D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.720837 2 C s 35 5.444334 2 C s
# 47 -3.146669 2 C dxx 52 -3.149726 2 C dzz
# 50 -3.130715 2 C dyy 58 -3.120088 2 C dzz
# 53 -3.102524 2 C dxx 56 -3.033936 2 C dyy
# 31 -1.782175 2 C s 68 -1.580909 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 8.792093D+00
# MO Center= 5.8D-01, 3.9D-01, -3.9D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.834117 3 C s 64 5.708499 3 C s
# 76 -3.081256 3 C dxx 79 -3.087490 3 C dyy
# 81 -3.054184 3 C dzz 82 -2.882541 3 C dxx
# 85 -2.843615 3 C dyy 87 -2.763690 3 C dzz
# 60 -1.736072 3 C s 130 -1.468089 5 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.008426D+00
# MO Center= -8.4D-01, -6.3D-01, 7.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.872533 1 F dxz 167 -0.721279 6 F dyz
# 97 -0.675759 4 O s 126 0.561130 5 O s
# 165 -0.556580 6 F dxz 166 0.548629 6 F dyy
# 19 -0.545017 1 F dxy 22 -0.492006 1 F dyz
# 168 -0.465640 6 F dzz 26 -0.417504 1 F dxz
#
# Vector 176 Occ=0.000000D+00 E= 9.058936D+00
# MO Center= -8.6D-01, -4.9D-01, 7.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.866501 6 F dyz 164 0.722946 6 F dxy
# 20 0.590626 1 F dxz 18 -0.538925 1 F dxx
# 22 -0.534546 1 F dyz 163 0.472051 6 F dxx
# 23 0.447847 1 F dzz 168 -0.445679 6 F dzz
# 173 -0.418039 6 F dyz 64 0.385933 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 9.117695D+00
# MO Center= -8.4D-01, -5.6D-01, 7.4D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.072169 1 F dxz 176 -0.874259 7 H s
# 164 -0.865748 6 F dxy 55 0.617103 2 C dxz
# 97 0.615495 4 O s 26 -0.555432 1 F dxz
# 165 0.538931 6 F dxz 68 0.527677 3 C s
# 168 0.525783 6 F dzz 57 -0.433292 2 C dyz
#
# Vector 178 Occ=0.000000D+00 E= 9.128163D+00
# MO Center= -7.6D-01, -8.6D-01, 5.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.009046 3 C s 167 0.825186 6 F dyz
# 165 0.736064 6 F dxz 18 0.708868 1 F dxx
# 126 0.684564 5 O s 23 -0.645417 1 F dzz
# 39 0.568911 2 C s 20 0.550249 1 F dxz
# 19 -0.458911 1 F dxy 173 -0.433635 6 F dyz
#
# Vector 179 Occ=0.000000D+00 E= 9.151234D+00
# MO Center= -8.3D-01, -6.2D-01, 7.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.870077 1 F dxy 22 -0.732930 1 F dyz
# 163 -0.677655 6 F dxx 167 0.622297 6 F dyz
# 68 -0.555669 3 C s 72 -0.514433 3 C s
# 166 0.507055 6 F dyy 25 -0.476744 1 F dxy
# 20 0.454391 1 F dxz 126 -0.431012 5 O s
#
# Vector 180 Occ=0.000000D+00 E= 9.306260D+00
# MO Center= -8.6D-01, -4.2D-01, 8.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 0.768933 1 F dyz 39 -0.763103 2 C s
# 165 0.676262 6 F dxz 168 -0.656182 6 F dzz
# 68 0.599669 3 C s 64 0.582231 3 C s
# 164 -0.551337 6 F dxy 21 -0.512633 1 F dyy
# 42 0.505730 2 C pz 166 0.492066 6 F dyy
#
# Vector 181 Occ=0.000000D+00 E= 9.362645D+00
# MO Center= -8.0D-01, -7.5D-01, 6.5D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 1.054404 6 F dxz 20 -0.831988 1 F dxz
# 22 -0.751158 1 F dyz 171 -0.681228 6 F dxz
# 164 -0.657764 6 F dxy 21 0.575831 1 F dyy
# 58 0.546027 2 C dzz 26 0.537284 1 F dxz
# 56 -0.522732 2 C dyy 57 0.503608 2 C dyz
#
# Vector 182 Occ=0.000000D+00 E= 9.515322D+00
# MO Center= -8.0D-01, -6.2D-01, 7.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.290425 2 C s 19 -1.113120 1 F dxy
# 58 -1.015080 2 C dzz 25 0.786420 1 F dxy
# 64 0.744478 3 C s 167 0.712691 6 F dyz
# 56 -0.677568 2 C dyy 163 -0.641638 6 F dxx
# 126 0.609205 5 O s 22 0.585696 1 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.741975D+00
# MO Center= -1.0D+00, 1.9D-01, 1.2D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.285069 6 F s 39 1.400666 2 C s
# 164 1.356329 6 F dxy 170 -1.166275 6 F dxy
# 68 -1.158736 3 C s 165 1.065656 6 F dxz
# 156 0.984890 6 F px 171 -0.908912 6 F dxz
# 53 -0.868439 2 C dxx 167 -0.808882 6 F dyz
#
# Vector 184 Occ=0.000000D+00 E= 9.743678D+00
# MO Center= -6.4D-01, -1.4D+00, 2.5D-01, r^2= 6.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.385123 1 F s 39 2.247647 2 C s
# 56 -1.380442 2 C dyy 53 -1.223523 2 C dxx
# 12 1.173190 1 F py 22 -1.139261 1 F dyz
# 19 -1.046516 1 F dxy 43 -0.993220 2 C s
# 72 0.974872 3 C s 28 0.961932 1 F dyz
#
# Vector 185 Occ=0.000000D+00 E= 1.757614D+01
# MO Center= 5.1D-01, 4.3D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.728226 5 O s 126 4.648419 5 O s
# 93 4.049366 4 O s 97 3.175273 4 O s
# 134 -2.826251 5 O dxx 137 -2.825381 5 O dyy
# 139 -2.835759 5 O dzz 72 2.380697 3 C s
# 145 -2.261995 5 O dzz 140 -2.246356 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.776476D+01
# MO Center= 1.1D+00, 9.4D-01, -5.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.525949 4 O s 97 6.031165 4 O s
# 122 -3.955499 5 O s 126 -3.631617 5 O s
# 105 -2.839416 4 O dxx 108 -2.838773 4 O dyy
# 110 -2.835591 4 O dzz 116 -2.384686 4 O dzz
# 111 -2.333833 4 O dxx 114 -2.334175 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.287316D+01
# MO Center= -8.8D-01, -4.6D-01, 8.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.529299 6 F s 6 -5.406259 1 F s
# 155 4.137627 6 F s 10 -3.418083 1 F s
# 163 -2.585247 6 F dxx 166 -2.591898 6 F dyy
# 168 -2.587437 6 F dzz 18 2.140564 1 F dxx
# 21 2.143626 1 F dyy 23 2.143919 1 F dzz
#
# Vector 188 Occ=0.000000D+00 E= 2.308512D+01
# MO Center= -8.1D-01, -8.1D-01, 6.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.500122 1 F s 151 5.388387 6 F s
# 10 4.599873 1 F s 43 3.835581 2 C s
# 155 3.778058 6 F s 18 -2.602792 1 F dxx
# 21 -2.595678 1 F dyy 23 -2.601472 1 F dzz
# 72 -2.262817 3 C s 27 -2.172560 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.531086D+01
# MO Center= 3.4D-01, 6.7D-02, 1.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.717414 3 C s 39 7.675900 2 C s
# 64 4.482205 3 C s 60 -3.524956 3 C s
# 35 3.249970 2 C s 31 -2.899306 2 C s
# 82 -2.279384 3 C dxx 85 -2.270064 3 C dyy
# 87 -2.258640 3 C dzz 58 -2.211628 2 C dzz
#
# Vector 190 Occ=0.000000D+00 E= 3.571654D+01
# MO Center= 2.1D-01, -9.7D-02, 2.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.395381 2 C s 68 -8.341497 3 C s
# 31 -3.563161 2 C s 35 3.271915 2 C s
# 53 -2.965004 2 C dxx 58 -2.975516 2 C dzz
# 56 -2.934479 2 C dyy 60 2.911990 3 C s
# 64 -2.704779 3 C s 87 2.447432 3 C dzz
#
# Vector 191 Occ=0.000000D+00 E= 6.678773D+01
# MO Center= 6.4D-01, 5.4D-01, -1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.296678 5 O s 126 4.099163 5 O s
# 97 3.776528 4 O s 118 -3.414191 5 O s
# 93 3.251862 4 O s 72 2.676524 3 C s
# 89 -2.639349 4 O s 117 2.141882 5 O s
# 130 -2.003260 5 O s 145 -1.883752 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.724406D+01
# MO Center= 9.5D-01, 8.2D-01, -7.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.663947 4 O s 126 -4.181224 5 O s
# 93 4.116676 4 O s 89 -3.442479 4 O s
# 122 -3.218243 5 O s 118 2.666683 5 O s
# 88 2.147595 4 O s 116 -2.014718 4 O dzz
# 111 -1.984694 4 O dxx 114 -1.984163 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.474759D+01
# MO Center= -8.9D-01, -4.3D-01, 8.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.035682 6 F s 155 3.542447 6 F s
# 6 -3.259777 1 F s 147 -3.252118 6 F s
# 10 -2.842849 1 F s 2 2.625948 1 F s
# 146 2.142340 6 F s 1 -1.729795 1 F s
# 169 -1.630459 6 F dxx 172 -1.619112 6 F dyy
#
# Vector 194 Occ=0.000000D+00 E= 8.546156D+01
# MO Center= -8.0D-01, -8.3D-01, 6.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.087425 1 F s 10 4.043338 1 F s
# 43 3.599513 2 C s 2 -3.292442 1 F s
# 151 3.307967 6 F s 155 3.245577 6 F s
# 147 -2.658487 6 F s 1 2.150935 1 F s
# 72 -2.135624 3 C s 146 1.736883 6 F s
#
#
# center of mass
# --------------
# x = -0.00022251 y = -0.07966622 z = -0.00315636
#
# moments of inertia (a.u.)
# ------------------
# 596.032856526525 -156.236317376383 134.931701580116
# -156.236317376383 553.705116521355 37.611644981769
# 134.931701580116 37.611644981769 511.152613353480
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.322611 -1.049924 -1.049924 1.777238
# 1 0 1 0 -0.965418 1.453420 1.453420 -3.872258
# 1 0 0 1 0.071200 0.896168 0.896168 -1.721136
#
# 2 2 0 0 -26.513436 -71.120127 -71.120127 115.726819
# 2 1 1 0 -2.521470 -39.556264 -39.556264 76.591059
# 2 1 0 1 2.712913 32.288784 32.288784 -61.864655
# 2 0 2 0 -26.548680 -81.131577 -81.131577 135.714474
# 2 0 1 1 0.824841 9.917026 9.917026 -19.009212
# 2 0 0 2 -23.821242 -94.622532 -94.622532 165.423822
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000023 -0.000001 0.000004
# 2 C -0.107854 -0.809211 1.294277 -0.000067 0.000026 0.000067
# 3 C 1.118989 0.747773 -0.835887 -0.000039 0.000123 0.000014
# 4 O 2.668098 2.319194 -0.364597 0.000035 -0.000066 -0.000015
# 5 O 0.317235 0.232308 -3.181214 -0.000010 0.000011 -0.000030
# 6 F -1.974357 0.579771 2.376209 0.000022 -0.000020 -0.000019
# 7 H 1.263630 -1.344788 2.727037 0.000011 -0.000030 -0.000020
# 8 H -0.868925 -1.159417 -3.153515 0.000026 -0.000043 0.000000
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 7.71 |
# ----------------------------------------
# | WALL | 0.01 | 7.72 |
# ----------------------------------------
# no constraints, skipping 0.0000000000000000
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 12 -427.70228690 -3.5D-07 0.00004 0.00002 0.00067 0.00141 632.3
# 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 1.37487 -0.00001
# 2 Stretch 2 3 1.53980 0.00004
# 3 Stretch 2 6 1.35780 -0.00003
# 4 Stretch 2 7 1.08715 0.00000
# 5 Stretch 3 4 1.19402 -0.00003
# 6 Stretch 3 5 1.33967 0.00003
# 7 Stretch 5 8 0.96778 0.00002
# 8 Bend 1 2 3 110.31164 -0.00001
# 9 Bend 1 2 6 107.41458 0.00001
# 10 Bend 1 2 7 108.94918 -0.00001
# 11 Bend 2 3 4 120.61123 0.00000
# 12 Bend 2 3 5 115.83116 -0.00000
# 13 Bend 3 2 6 109.00997 0.00001
# 14 Bend 3 2 7 111.62764 -0.00000
# 15 Bend 3 5 8 110.26241 -0.00001
# 16 Bend 4 3 5 123.55456 0.00000
# 17 Bend 6 2 7 109.43110 0.00001
# 18 Torsion 1 2 3 4 -161.58775 0.00002
# 19 Torsion 1 2 3 5 19.02559 -0.00001
# 20 Torsion 2 3 5 8 -3.68151 -0.00001
# 21 Torsion 4 3 2 6 80.69826 0.00002
# 22 Torsion 4 3 2 7 -40.30647 0.00000
# 23 Torsion 4 3 5 8 176.95191 -0.00003
# 24 Torsion 5 3 2 6 -98.68839 -0.00001
# 25 Torsion 5 3 2 7 140.30687 -0.00002
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 12 -427.70228690 -3.5D-07 0.00004 0.00002 0.00067 0.00141 632.3
# 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 1.37487 -0.00001
# 2 Stretch 2 3 1.53980 0.00004
# 3 Stretch 2 6 1.35780 -0.00003
# 4 Stretch 2 7 1.08715 0.00000
# 5 Stretch 3 4 1.19402 -0.00003
# 6 Stretch 3 5 1.33967 0.00003
# 7 Stretch 5 8 0.96778 0.00002
# 8 Bend 1 2 3 110.31164 -0.00001
# 9 Bend 1 2 6 107.41458 0.00001
# 10 Bend 1 2 7 108.94918 -0.00001
# 11 Bend 2 3 4 120.61123 0.00000
# 12 Bend 2 3 5 115.83116 -0.00000
# 13 Bend 3 2 6 109.00997 0.00001
# 14 Bend 3 2 7 111.62764 -0.00000
# 15 Bend 3 5 8 110.26241 -0.00001
# 16 Bend 4 3 5 123.55456 0.00000
# 17 Bend 6 2 7 109.43110 0.00001
# 18 Torsion 1 2 3 4 -161.58775 0.00002
# 19 Torsion 1 2 3 5 19.02559 -0.00001
# 20 Torsion 2 3 5 8 -3.68151 -0.00001
# 21 Torsion 4 3 2 6 80.69826 0.00002
# 22 Torsion 4 3 2 7 -40.30647 0.00000
# 23 Torsion 4 3 5 8 176.95191 -0.00003
# 24 Torsion 5 3 2 6 -98.68839 -0.00001
# 25 Torsion 5 3 2 7 140.30687 -0.00002
#
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 F 9.0000 -0.63487963 -1.56574077 0.17260670
# 2 C 6.0000 -0.05707367 -0.42821598 0.68490188
# 3 C 6.0000 0.59214350 0.39570466 -0.44233234
# 4 O 8.0000 1.41189687 1.22726491 -0.19293661
# 5 O 8.0000 0.16787366 0.12293204 -1.68342606
# 6 F 9.0000 -1.04478458 0.30680183 1.25743562
# 7 H 1.0000 0.66868439 -0.71163141 1.44308585
# 8 H 1.0000 -0.45981554 -0.61353696 -1.66876836
#
# Atomic Mass
# -----------
#
# F 18.998400
# C 12.000000
# O 15.994910
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 248.9975570094
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 1.7772384521 -3.8722584817 -1.7211357034
#
#
# 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 1.37487 0.00517
# 2 Stretch 2 3 1.53980 0.01931
# 3 Stretch 2 6 1.35780 -0.00130
# 4 Stretch 2 7 1.08715 -0.00571
# 5 Stretch 3 4 1.19402 -0.02910
# 6 Stretch 3 5 1.33967 -0.02392
# 7 Stretch 5 8 0.96778 -0.01579
# 8 Bend 1 2 3 110.31164 0.18300
# 9 Bend 1 2 6 107.41458 1.44641
# 10 Bend 1 2 7 108.94918 0.97387
# 11 Bend 2 3 4 120.61123 -4.67154
# 12 Bend 2 3 5 115.83116 3.23281
# 13 Bend 3 2 6 109.00997 -4.04107
# 14 Bend 3 2 7 111.62764 1.72546
# 15 Bend 3 5 8 110.26241 -0.86622
# 16 Bend 4 3 5 123.55456 1.43849
# 17 Bend 6 2 7 109.43110 -0.20267
# 18 Torsion 1 2 3 4 -161.58775 18.08734
# 19 Torsion 1 2 3 5 19.02559 19.30226
# 20 Torsion 2 3 5 8 -3.68151 -6.73944
# 21 Torsion 4 3 2 6 80.69826 18.69266
# 22 Torsion 4 3 2 7 -40.30647 20.53604
# 23 Torsion 4 3 5 8 176.95191 -5.52622
# 24 Torsion 5 3 2 6 -98.68839 19.90758
# 25 Torsion 5 3 2 7 140.30687 21.75096
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 C | 1 F | 2.59813 | 1.37487
# 3 C | 2 C | 2.90980 | 1.53980
# 4 O | 3 C | 2.25637 | 1.19402
# 5 O | 3 C | 2.53161 | 1.33967
# 6 F | 2 C | 2.56587 | 1.35780
# 7 H | 2 C | 2.05441 | 1.08715
# 8 H | 5 O | 1.82884 | 0.96778
# ------------------------------------------------------------------------------
# number of included internuclear distances: 7
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 1 F | 2 C | 3 C | 110.31
# 1 F | 2 C | 6 F | 107.41
# 1 F | 2 C | 7 H | 108.95
# 3 C | 2 C | 6 F | 109.01
# 3 C | 2 C | 7 H | 111.63
# 6 F | 2 C | 7 H | 109.43
# 2 C | 3 C | 4 O | 120.61
# 2 C | 3 C | 5 O | 115.83
# 4 O | 3 C | 5 O | 123.55
# 3 C | 5 O | 8 H | 110.26
# ------------------------------------------------------------------------------
# number of included internuclear angles: 10
# ==============================================================================
#
#
#
#
# Task times cpu: 626.2s wall: 632.2s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 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 : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 633.1
# Time prior to 1st pass: 633.1
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254334
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -427.7022871618 -6.77D+02 8.68D-07 2.44D-08 637.2
# d= 0,ls=0.0,diis 2 -427.7022871559 5.92D-09 6.06D-07 1.00D-07 641.3
#
#
# Total DFT energy = -427.702287155903
# One electron energy = -1083.514773459017
# Coulomb energy = 456.521857824609
# Exchange-Corr. energy = -49.706928530877
# Nuclear repulsion energy = 248.997557009381
#
# Numeric. integr. density = 47.999993537777
#
# Total iterative time = 8.2s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.474272D+01
# MO Center= -6.3D-01, -1.6D+00, 1.7D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548708 1 F s 2 0.466971 1 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473497D+01
# MO Center= -1.0D+00, 3.1D-01, 1.3D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548703 6 F s 147 0.467001 6 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921531D+01
# MO Center= 1.7D-01, 1.2D-01, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552669 5 O s 118 0.463400 5 O s
# 126 0.032143 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.915671D+01
# MO Center= 1.4D+00, 1.2D+00, -1.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552649 4 O s 89 0.463426 4 O s
# 97 0.037546 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.038349D+01
# MO Center= -5.7D-02, -4.3D-01, 6.8D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565407 2 C s 31 0.453259 2 C s
# 39 0.083806 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.034823D+01
# MO Center= 5.9D-01, 4.0D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565225 3 C s 60 0.453201 3 C s
# 68 0.079462 3 C s 64 0.026975 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.301924D+00
# MO Center= -7.0D-01, -6.6D-01, 6.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.394847 1 F s 151 0.362071 6 F s
# 10 0.295538 1 F s 155 0.263979 6 F s
# 35 0.158756 2 C s 2 -0.132017 1 F s
# 147 -0.120816 6 F s 1 -0.085970 1 F s
# 146 -0.078662 6 F s 31 -0.066818 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.244179D+00
# MO Center= -7.6D-01, -5.4D-01, 7.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -0.432971 6 F s 6 0.402331 1 F s
# 155 -0.291513 6 F s 10 0.277266 1 F s
# 147 0.142288 6 F s 2 -0.132493 1 F s
# 146 0.092588 6 F s 1 -0.086193 1 F s
# 37 -0.069095 2 C py 33 -0.052895 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.147004D+00
# MO Center= 4.7D-01, 3.4D-01, -1.0D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.416481 5 O s 93 0.252578 4 O s
# 126 0.245531 5 O s 64 0.230478 3 C s
# 118 -0.139325 5 O s 97 0.135495 4 O s
# 68 0.102924 3 C s 60 -0.097988 3 C s
# 117 -0.090379 5 O s 89 -0.085741 4 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.070348D+00
# MO Center= 8.1D-01, 6.6D-01, -6.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.414121 4 O s 122 -0.318686 5 O s
# 97 0.271524 4 O s 126 -0.188997 5 O s
# 89 -0.141478 4 O s 118 0.106205 5 O s
# 64 0.099463 3 C s 88 -0.091910 4 O s
# 65 0.087543 3 C px 66 0.082807 3 C py
#
# Vector 11 Occ=2.000000D+00 E=-7.764841D-01
# MO Center= -6.9D-02, -3.2D-01, 4.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.431484 2 C s 64 0.181363 3 C s
# 151 -0.168024 6 F s 6 -0.164588 1 F s
# 155 -0.154666 6 F s 10 -0.152665 1 F s
# 31 -0.139427 2 C s 93 -0.115551 4 O s
# 43 -0.109310 2 C s 8 0.100952 1 F py
#
# Vector 12 Occ=2.000000D+00 E=-6.636218D-01
# MO Center= 1.2D-01, 3.5D-02, -1.0D+00, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.267281 3 C s 125 0.185307 5 O pz
# 123 0.161830 5 O px 124 0.159182 5 O py
# 93 -0.144121 4 O s 186 -0.143752 8 H s
# 97 -0.133582 4 O s 185 -0.127144 8 H s
# 121 0.126081 5 O pz 129 0.123948 5 O pz
#
# Vector 13 Occ=2.000000D+00 E=-6.286620D-01
# MO Center= -1.4D-01, -3.3D-01, 2.0D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.179516 1 F pz 67 -0.150250 3 C pz
# 13 0.149170 1 F pz 38 0.144683 2 C pz
# 153 -0.142353 6 F py 37 -0.131877 2 C py
# 5 0.124846 1 F pz 124 0.112733 5 O py
# 157 -0.113009 6 F py 64 -0.110246 3 C s
#
# Vector 14 Occ=2.000000D+00 E=-5.988010D-01
# MO Center= -3.1D-01, -4.7D-01, 8.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 0.218655 2 C px 154 0.195904 6 F pz
# 8 -0.175448 1 F py 158 0.156452 6 F pz
# 32 0.148668 2 C px 12 -0.145275 1 F py
# 150 0.135828 6 F pz 176 0.130192 7 H s
# 39 0.129071 2 C s 4 -0.121670 1 F py
#
# Vector 15 Occ=2.000000D+00 E=-5.939763D-01
# MO Center= -6.8D-01, -6.2D-01, 6.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 -0.238625 6 F px 8 0.224124 1 F py
# 156 -0.179844 6 F px 37 -0.176937 2 C py
# 12 0.169008 1 F py 148 -0.164665 6 F px
# 7 0.161144 1 F px 4 0.154735 1 F py
# 38 -0.136933 2 C pz 155 0.134713 6 F s
#
# Vector 16 Occ=2.000000D+00 E=-4.967361D-01
# MO Center= 7.2D-01, 5.3D-01, -1.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.254251 4 O s 93 0.223012 4 O s
# 94 0.204205 4 O px 95 0.174085 4 O py
# 9 -0.169799 1 F pz 13 -0.146004 1 F pz
# 64 -0.145156 3 C s 90 0.145776 4 O px
# 98 0.137880 4 O px 91 0.125633 4 O py
#
# Vector 17 Occ=2.000000D+00 E=-4.932489D-01
# MO Center= -9.5D-02, 1.2D-01, -5.8D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.211076 6 F py 157 0.177593 6 F py
# 124 0.160135 5 O py 7 0.157717 1 F px
# 149 0.147050 6 F py 95 0.140248 4 O py
# 11 0.131111 1 F px 65 -0.126297 3 C px
# 128 0.126002 5 O py 154 -0.114168 6 F pz
#
# Vector 18 Occ=2.000000D+00 E=-4.755191D-01
# MO Center= -6.3D-03, -2.0D-01, -2.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.184275 1 F px 9 -0.172371 1 F pz
# 125 -0.167133 5 O pz 11 0.162997 1 F px
# 65 0.158484 3 C px 13 -0.151307 1 F pz
# 123 0.143057 5 O px 152 0.140390 6 F px
# 95 -0.133124 4 O py 129 -0.132087 5 O pz
#
# Vector 19 Occ=2.000000D+00 E=-4.678333D-01
# MO Center= -2.3D-01, -6.6D-02, 2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.266229 6 F pz 158 0.231568 6 F pz
# 150 0.185712 6 F pz 9 -0.178822 1 F pz
# 13 -0.159303 1 F pz 94 -0.153389 4 O px
# 8 0.150813 1 F py 66 0.137254 3 C py
# 12 0.133108 1 F py 5 -0.125558 1 F pz
#
# Vector 20 Occ=2.000000D+00 E=-4.521784D-01
# MO Center= -3.7D-01, -6.4D-01, 7.1D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.279672 1 F px 11 0.253015 1 F px
# 153 -0.208224 6 F py 3 0.195898 1 F px
# 8 -0.187870 1 F py 157 -0.182712 6 F py
# 12 -0.163260 1 F py 149 -0.144415 6 F py
# 126 -0.139961 5 O s 4 -0.130938 1 F py
#
# Vector 21 Occ=2.000000D+00 E=-4.409460D-01
# MO Center= -4.2D-01, -1.4D-01, 2.0D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 152 0.226984 6 F px 9 0.216567 1 F pz
# 156 0.202770 6 F px 13 0.191472 1 F pz
# 153 0.182574 6 F py 124 -0.165876 5 O py
# 157 0.161531 6 F py 148 0.158344 6 F px
# 5 0.150812 1 F pz 149 0.127657 6 F py
#
# Vector 22 Occ=2.000000D+00 E=-4.049310D-01
# MO Center= 7.4D-02, 4.4D-02, 2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.200789 6 F pz 158 0.180784 6 F pz
# 96 0.177407 4 O pz 176 -0.159516 7 H s
# 100 0.150150 4 O pz 150 0.140831 6 F pz
# 38 -0.138173 2 C pz 153 -0.129407 6 F py
# 126 0.127395 5 O s 67 0.124806 3 C pz
#
# Vector 23 Occ=2.000000D+00 E=-3.628996D-01
# MO Center= 7.3D-01, 6.2D-01, -9.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.241541 5 O px 127 0.217686 5 O px
# 94 -0.214304 4 O px 95 0.210718 4 O py
# 124 -0.207611 5 O py 128 -0.184589 5 O py
# 98 -0.179078 4 O px 99 0.174084 4 O py
# 119 0.164426 5 O px 90 -0.145485 4 O px
#
# Vector 24 Occ=2.000000D+00 E=-3.188066D-01
# MO Center= 9.6D-01, 7.9D-01, -2.0D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.358968 4 O pz 100 0.314247 4 O pz
# 92 0.248190 4 O pz 125 0.139989 5 O pz
# 38 0.115673 2 C pz 35 -0.110435 2 C s
# 95 -0.107959 4 O py 84 0.104805 3 C dxz
# 129 0.101111 5 O pz 99 -0.097588 4 O py
#
# Vector 25 Occ=0.000000D+00 E=-5.341585D-02
# MO Center= 5.6D-01, 3.8D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.371692 2 C s 69 0.367521 3 C px
# 178 -0.341197 7 H s 70 -0.292333 3 C py
# 65 0.246770 3 C px 177 -0.227723 7 H s
# 66 -0.224690 3 C py 44 0.221372 2 C px
# 99 0.202935 4 O py 98 -0.199049 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-2.109541D-02
# MO Center= -3.6D-01, -1.1D+00, -1.0D+00, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.280166 2 C s 188 -1.087043 8 H s
# 178 -0.996640 7 H s 72 -0.460679 3 C s
# 44 0.420478 2 C px 75 -0.292050 3 C pz
# 45 0.272533 2 C py 187 -0.253876 8 H s
# 130 0.243729 5 O s 101 0.213405 4 O s
#
# Vector 27 Occ=0.000000D+00 E= 4.622558D-03
# MO Center= 8.2D-01, -1.2D+00, 1.1D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.512996 2 C s 178 -3.069610 7 H s
# 72 -1.566226 3 C s 188 1.211833 8 H s
# 44 0.727356 2 C px 177 -0.529498 7 H s
# 39 0.470764 2 C s 46 0.439366 2 C pz
# 74 0.357250 3 C py 187 0.284752 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 3.346720D-02
# MO Center= 5.6D-01, -1.0D-01, 1.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.491407 2 C s 72 -1.898657 3 C s
# 45 1.407274 2 C py 101 -1.381662 4 O s
# 68 1.146818 3 C s 75 -1.010617 3 C pz
# 39 -0.997992 2 C s 73 0.931723 3 C px
# 74 0.869503 3 C py 44 0.863307 2 C px
#
# Vector 29 Occ=0.000000D+00 E= 3.818161D-02
# MO Center= -4.5D-01, 1.1D-01, 9.4D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.425066 3 C s 159 -1.262797 6 F s
# 39 1.222752 2 C s 44 -1.170013 2 C px
# 43 -0.721342 2 C s 46 0.624399 2 C pz
# 45 0.485358 2 C py 75 0.422890 3 C pz
# 101 -0.366280 4 O s 178 0.354330 7 H s
#
# Vector 30 Occ=0.000000D+00 E= 6.148978D-02
# MO Center= 1.9D-01, 1.2D-02, -5.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.648797 2 C s 72 2.625251 3 C s
# 188 -2.185954 8 H s 101 -1.549052 4 O s
# 178 -1.444786 7 H s 68 1.101308 3 C s
# 39 1.051729 2 C s 14 -1.008670 1 F s
# 75 -1.002901 3 C pz 130 -0.922636 5 O s
#
# Vector 31 Occ=0.000000D+00 E= 7.478542D-02
# MO Center= 1.0D-01, 3.8D-02, -3.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 2.519523 2 C pz 75 -2.279848 3 C pz
# 73 -2.159369 3 C px 44 2.016913 2 C px
# 178 -1.991804 7 H s 72 1.856323 3 C s
# 130 -1.462183 5 O s 68 1.143897 3 C s
# 101 0.959066 4 O s 39 -0.818452 2 C s
#
# Vector 32 Occ=0.000000D+00 E= 8.075795D-02
# MO Center= 3.7D-01, 1.3D-01, -4.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 2.022755 3 C px 46 1.786001 2 C pz
# 75 -1.239845 3 C pz 178 -1.073018 7 H s
# 44 -1.005234 2 C px 188 0.709778 8 H s
# 43 0.642860 2 C s 187 -0.632295 8 H s
# 130 0.561878 5 O s 102 -0.445821 4 O px
#
# Vector 33 Occ=0.000000D+00 E= 8.701770D-02
# MO Center= 5.9D-01, 1.4D-01, -5.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.197513 3 C s 43 -5.333424 2 C s
# 74 -4.404110 3 C py 130 -2.722688 5 O s
# 73 -2.094709 3 C px 46 1.987217 2 C pz
# 188 -1.861221 8 H s 187 0.972384 8 H s
# 159 -0.944973 6 F s 178 -0.942150 7 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.040135D-01
# MO Center= 4.4D-01, -5.4D-02, 1.0D+00, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 6.877740 7 H s 43 -3.944387 2 C s
# 46 -3.264316 2 C pz 75 -2.726073 3 C pz
# 72 -2.442285 3 C s 101 2.248557 4 O s
# 44 -1.947252 2 C px 130 -1.854299 5 O s
# 188 -1.755942 8 H s 45 1.332208 2 C py
#
# Vector 35 Occ=0.000000D+00 E= 1.155982D-01
# MO Center= 2.0D-01, -5.1D-01, -4.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.502064 3 C s 43 -8.709756 2 C s
# 75 3.583242 3 C pz 46 3.546615 2 C pz
# 178 -3.210731 7 H s 45 -3.079511 2 C py
# 73 -2.435995 3 C px 74 -1.743278 3 C py
# 68 -1.559419 3 C s 187 -1.559625 8 H s
#
# Vector 36 Occ=0.000000D+00 E= 1.218905D-01
# MO Center= -2.5D-01, -6.0D-01, -5.8D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.264759 2 C s 187 2.069648 8 H s
# 178 -2.041053 7 H s 188 -1.742360 8 H s
# 75 -1.317279 3 C pz 72 -1.241922 3 C s
# 130 -1.185640 5 O s 68 -1.144443 3 C s
# 44 1.081335 2 C px 45 -0.833913 2 C py
#
# Vector 37 Occ=0.000000D+00 E= 1.266900D-01
# MO Center= 3.2D-01, -2.4D-01, 4.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.119414 2 C s 72 -27.716508 3 C s
# 75 -6.501931 3 C pz 46 -5.687244 2 C pz
# 45 4.324099 2 C py 74 4.109697 3 C py
# 44 3.901538 2 C px 73 3.256090 3 C px
# 178 -2.224067 7 H s 68 -1.867644 3 C s
#
# Vector 38 Occ=0.000000D+00 E= 1.406681D-01
# MO Center= 1.8D-01, -7.3D-01, 7.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.339838 2 C s 72 -5.780885 3 C s
# 39 4.795519 2 C s 177 -2.534965 7 H s
# 44 2.226775 2 C px 75 -1.958744 3 C pz
# 46 -1.136721 2 C pz 45 0.957547 2 C py
# 178 0.924256 7 H s 74 0.868777 3 C py
#
# Vector 39 Occ=0.000000D+00 E= 1.678691D-01
# MO Center= 6.1D-02, -6.4D-02, 6.9D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.247791 2 C s 39 3.691521 2 C s
# 72 -1.784222 3 C s 177 -1.688744 7 H s
# 75 -1.349901 3 C pz 159 -1.179175 6 F s
# 68 -1.132854 3 C s 178 -1.106858 7 H s
# 130 -0.977379 5 O s 44 0.970286 2 C px
#
# Vector 40 Occ=0.000000D+00 E= 1.954351D-01
# MO Center= 1.4D-01, 6.9D-02, -3.1D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.645007 3 C s 43 -11.071168 2 C s
# 39 3.733534 2 C s 46 3.414544 2 C pz
# 130 -2.922114 5 O s 45 -2.478817 2 C py
# 75 2.468823 3 C pz 74 -2.157094 3 C py
# 73 -1.855157 3 C px 178 -1.857699 7 H s
#
# Vector 41 Occ=0.000000D+00 E= 1.976624D-01
# MO Center= -1.3D-01, -1.3D-01, -1.5D+00, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.765025 2 C s 72 -11.135179 3 C s
# 68 4.685050 3 C s 46 -3.713869 2 C pz
# 133 -2.566358 5 O pz 74 1.896336 3 C py
# 75 -1.671717 3 C pz 188 -1.635959 8 H s
# 73 1.429741 3 C px 45 1.326548 2 C py
#
# Vector 42 Occ=0.000000D+00 E= 2.101261D-01
# MO Center= 1.9D-01, 2.2D-01, 4.2D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.221619 3 C s 68 4.009787 3 C s
# 43 -3.979397 2 C s 101 -3.360382 4 O s
# 103 1.441975 4 O py 102 1.173434 4 O px
# 159 -1.140711 6 F s 177 1.143402 7 H s
# 75 1.010597 3 C pz 14 0.904836 1 F s
#
# Vector 43 Occ=0.000000D+00 E= 2.176312D-01
# MO Center= 3.7D-01, 1.6D-01, -2.2D-01, r^2= 9.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 15.406183 2 C s 72 -11.710452 3 C s
# 44 3.248439 2 C px 177 -3.233385 7 H s
# 178 -2.873615 7 H s 75 -2.564745 3 C pz
# 45 1.762541 2 C py 68 1.353688 3 C s
# 130 1.126192 5 O s 73 1.041352 3 C px
#
# Vector 44 Occ=0.000000D+00 E= 2.302485D-01
# MO Center= 3.4D-01, 6.4D-01, 3.1D-02, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.087326 2 C s 72 -3.232616 3 C s
# 130 3.102462 5 O s 39 -2.606312 2 C s
# 75 -2.373578 3 C pz 187 -2.233653 8 H s
# 101 -1.790527 4 O s 103 1.584715 4 O py
# 159 1.551427 6 F s 104 1.352069 4 O pz
#
# Vector 45 Occ=0.000000D+00 E= 2.551610D-01
# MO Center= 2.3D-01, -2.1D-01, -6.0D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.387212 2 C s 72 2.504703 3 C s
# 14 -2.219800 1 F s 73 -2.064754 3 C px
# 16 -1.860094 1 F py 43 -1.864804 2 C s
# 159 -1.861441 6 F s 102 1.824378 4 O px
# 35 -1.488500 2 C s 40 -1.134203 2 C px
#
# Vector 46 Occ=0.000000D+00 E= 2.706844D-01
# MO Center= 7.4D-01, 2.9D-01, -1.0D+00, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.716261 2 C s 39 3.324907 2 C s
# 101 -2.668440 4 O s 131 -2.432308 5 O px
# 73 2.079406 3 C px 75 -2.054829 3 C pz
# 132 -1.971472 5 O py 14 -1.948339 1 F s
# 187 -1.704675 8 H s 188 -1.706086 8 H s
#
# Vector 47 Occ=0.000000D+00 E= 2.785587D-01
# MO Center= 1.5D-01, 4.4D-01, -1.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.141452 2 C s 72 -9.318257 3 C s
# 39 -4.283284 2 C s 74 3.856108 3 C py
# 44 2.451356 2 C px 75 -2.111091 3 C pz
# 14 1.924790 1 F s 103 -1.788211 4 O py
# 132 -1.661812 5 O py 177 -1.445133 7 H s
#
# Vector 48 Occ=0.000000D+00 E= 2.867845D-01
# MO Center= -1.1D-01, 3.0D-01, -1.6D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 18.022460 3 C s 43 -12.773596 2 C s
# 130 -6.179411 5 O s 68 5.525711 3 C s
# 101 -4.621118 4 O s 75 4.006985 3 C pz
# 73 -3.445382 3 C px 187 3.212647 8 H s
# 74 -2.772499 3 C py 46 2.415443 2 C pz
#
# Vector 49 Occ=0.000000D+00 E= 2.931901D-01
# MO Center= 3.4D-01, 8.7D-01, -5.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.058601 3 C s 43 -8.212211 2 C s
# 74 -3.970541 3 C py 75 2.924977 3 C pz
# 73 -2.223018 3 C px 39 -1.786620 2 C s
# 130 -1.725216 5 O s 133 -1.522993 5 O pz
# 104 -1.481422 4 O pz 46 1.454899 2 C pz
#
# Vector 50 Occ=0.000000D+00 E= 3.023020D-01
# MO Center= 1.5D-01, -2.0D-02, -1.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.100046 3 C s 43 5.720802 2 C s
# 101 3.926267 4 O s 187 -3.523407 8 H s
# 44 2.894948 2 C px 132 -2.703367 5 O py
# 130 2.542163 5 O s 68 -1.634851 3 C s
# 131 -1.554400 5 O px 159 1.551027 6 F s
#
# Vector 51 Occ=0.000000D+00 E= 3.101498D-01
# MO Center= 6.1D-01, 3.8D-01, -6.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 10.340858 5 O s 72 -7.400433 3 C s
# 68 -5.082561 3 C s 187 -4.023271 8 H s
# 75 3.529266 3 C pz 73 3.012660 3 C px
# 74 2.903841 3 C py 43 2.136924 2 C s
# 46 -2.100868 2 C pz 188 1.874891 8 H s
#
# Vector 52 Occ=0.000000D+00 E= 3.296803D-01
# MO Center= -6.2D-01, -5.7D-01, 5.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.000319 2 C s 72 -2.917742 3 C s
# 46 -2.840420 2 C pz 14 -1.991040 1 F s
# 74 1.538505 3 C py 160 1.501343 6 F px
# 16 1.332068 1 F py 130 -1.287055 5 O s
# 133 -1.039963 5 O pz 45 -1.027942 2 C py
#
# Vector 53 Occ=0.000000D+00 E= 3.404857D-01
# MO Center= -6.3D-01, 8.2D-02, 2.0D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 7.279254 5 O s 101 -2.994681 4 O s
# 45 -2.938475 2 C py 187 -2.699696 8 H s
# 178 -2.501766 7 H s 46 1.926834 2 C pz
# 39 1.803565 2 C s 74 1.727716 3 C py
# 133 1.658422 5 O pz 161 1.462726 6 F py
#
# Vector 54 Occ=0.000000D+00 E= 3.425542D-01
# MO Center= -2.7D-01, -6.5D-01, -6.2D-03, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.081350 2 C s 43 2.969632 2 C s
# 101 -2.910962 4 O s 159 -2.554731 6 F s
# 187 2.107916 8 H s 72 -1.827500 3 C s
# 44 1.792168 2 C px 17 1.778366 1 F pz
# 133 1.593425 5 O pz 14 -1.517078 1 F s
#
# Vector 55 Occ=0.000000D+00 E= 3.612202D-01
# MO Center= 8.4D-02, -8.8D-02, 1.5D+00, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.998127 2 C s 178 -7.176762 7 H s
# 39 5.271235 2 C s 46 4.214868 2 C pz
# 159 -3.827182 6 F s 177 -3.699367 7 H s
# 101 -3.428163 4 O s 44 2.857470 2 C px
# 14 -2.452064 1 F s 72 2.305785 3 C s
#
# Vector 56 Occ=0.000000D+00 E= 3.697896D-01
# MO Center= -5.3D-02, 3.7D-03, 1.2D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.290906 2 C s 72 -18.684397 3 C s
# 130 6.647105 5 O s 68 -6.281189 3 C s
# 39 6.032595 2 C s 159 -4.948637 6 F s
# 75 -4.037220 3 C pz 74 3.582580 3 C py
# 14 -3.263801 1 F s 46 -3.117669 2 C pz
#
# Vector 57 Occ=0.000000D+00 E= 3.922569D-01
# MO Center= -5.5D-01, -7.0D-01, -5.4D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.461671 2 C s 14 -6.477394 1 F s
# 72 -4.712993 3 C s 187 3.785215 8 H s
# 68 -3.316616 3 C s 159 2.812388 6 F s
# 16 -2.206187 1 F py 10 1.927904 1 F s
# 178 -1.708600 7 H s 39 1.411335 2 C s
#
# Vector 58 Occ=0.000000D+00 E= 4.175974D-01
# MO Center= 5.4D-01, 2.0D-01, 1.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -10.384304 3 C s 39 9.579534 2 C s
# 101 6.124108 4 O s 177 -2.818616 7 H s
# 159 -2.700023 6 F s 43 2.529978 2 C s
# 35 -2.463428 2 C s 71 -2.260454 3 C pz
# 41 2.207159 2 C py 64 1.922112 3 C s
#
# Vector 59 Occ=0.000000D+00 E= 4.669529D-01
# MO Center= 2.9D-01, -3.2D-01, 6.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.495355 2 C s 14 -4.151667 1 F s
# 101 -3.788526 4 O s 130 -3.684227 5 O s
# 35 -3.411504 2 C s 68 3.322982 3 C s
# 177 -3.321024 7 H s 187 2.701118 8 H s
# 42 -2.665275 2 C pz 72 2.182835 3 C s
#
# Vector 60 Occ=0.000000D+00 E= 4.809986D-01
# MO Center= -3.9D-01, -6.3D-01, -1.2D+00, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 6.052396 8 H s 130 -1.905558 5 O s
# 132 1.869962 5 O py 131 1.758172 5 O px
# 41 -1.671219 2 C py 186 -1.633996 8 H s
# 39 -1.603132 2 C s 71 1.403569 3 C pz
# 10 -1.122207 1 F s 133 0.805130 5 O pz
#
# Vector 61 Occ=0.000000D+00 E= 5.200513D-01
# MO Center= 1.3D-01, -1.3D-01, 1.1D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 17.005122 2 C s 68 14.813412 3 C s
# 72 -14.510571 3 C s 14 -4.466499 1 F s
# 75 -3.891754 3 C pz 41 -3.806704 2 C py
# 64 -3.679879 3 C s 46 -3.372567 2 C pz
# 130 -3.301996 5 O s 70 -2.891193 3 C py
#
# Vector 62 Occ=0.000000D+00 E= 5.360796D-01
# MO Center= 4.8D-01, -3.0D-01, 1.5D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.168721 3 C s 43 -9.079115 2 C s
# 72 8.803318 3 C s 130 -7.447193 5 O s
# 187 5.501425 8 H s 64 -3.895076 3 C s
# 101 -3.354833 4 O s 74 -2.515573 3 C py
# 87 -2.200743 3 C dzz 132 2.172955 5 O py
#
# Vector 63 Occ=0.000000D+00 E= 5.611884D-01
# MO Center= 2.4D-01, -3.9D-01, 6.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.575327 2 C s 72 -6.016623 3 C s
# 42 5.628135 2 C pz 68 5.176697 3 C s
# 177 -4.641088 7 H s 159 -2.901609 6 F s
# 14 2.178507 1 F s 44 2.011925 2 C px
# 70 -1.819923 3 C py 126 -1.749193 5 O s
#
# Vector 64 Occ=0.000000D+00 E= 5.704024D-01
# MO Center= 4.0D-01, 8.4D-02, -3.7D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.211796 2 C s 72 -8.827775 3 C s
# 39 -5.665689 2 C s 68 -3.603290 3 C s
# 40 3.212910 2 C px 177 -2.998695 7 H s
# 130 2.575028 5 O s 69 -2.233267 3 C px
# 41 -2.071966 2 C py 101 2.015959 4 O s
#
# Vector 65 Occ=0.000000D+00 E= 6.064465D-01
# MO Center= 3.4D-02, -2.8D-01, -5.2D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 14.876927 3 C s 39 -12.221965 2 C s
# 130 -7.942700 5 O s 14 5.365182 1 F s
# 72 5.355972 3 C s 64 -4.045201 3 C s
# 41 4.024576 2 C py 101 -3.682909 4 O s
# 35 3.573076 2 C s 187 2.913346 8 H s
#
# Vector 66 Occ=0.000000D+00 E= 6.182476D-01
# MO Center= -1.2D-01, -6.6D-02, 3.8D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.083820 2 C s 159 -7.060731 6 F s
# 35 -4.816656 2 C s 40 -3.493241 2 C px
# 56 -2.671608 2 C dyy 58 -2.653936 2 C dzz
# 71 2.357208 3 C pz 53 -2.328087 2 C dxx
# 160 -2.035093 6 F px 42 1.945020 2 C pz
#
# Vector 67 Occ=0.000000D+00 E= 6.619816D-01
# MO Center= 6.9D-01, 4.2D-01, -8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.256844 3 C s 39 -8.146728 2 C s
# 101 -5.922636 4 O s 71 5.547971 3 C pz
# 130 5.158458 5 O s 97 -3.905263 4 O s
# 69 3.601114 3 C px 126 3.308669 5 O s
# 43 2.739783 2 C s 70 2.712791 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 6.634886D-01
# MO Center= 3.5D-01, -1.2D-01, 2.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 19.453764 2 C s 71 -4.367080 3 C pz
# 35 -4.317274 2 C s 40 3.065156 2 C px
# 177 -2.917459 7 H s 72 2.886679 3 C s
# 70 2.854104 3 C py 53 -2.361063 2 C dxx
# 159 -2.354434 6 F s 58 -2.134438 2 C dzz
#
# Vector 69 Occ=0.000000D+00 E= 6.865459D-01
# MO Center= 3.6D-01, 5.4D-01, -3.6D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.551328 2 C s 68 3.831481 3 C s
# 71 -3.485223 3 C pz 69 2.945494 3 C px
# 70 2.930048 3 C py 43 2.687351 2 C s
# 42 -2.224230 2 C pz 97 -2.184918 4 O s
# 101 -1.924944 4 O s 75 -1.914514 3 C pz
#
# Vector 70 Occ=0.000000D+00 E= 7.627395D-01
# MO Center= -3.3D-01, -3.6D-01, -8.6D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.867295 2 C s 14 -4.540287 1 F s
# 35 -3.815451 2 C s 42 -3.099940 2 C pz
# 69 2.902393 3 C px 159 -2.828454 6 F s
# 68 -2.710484 3 C s 43 2.556435 2 C s
# 40 -2.493382 2 C px 53 -2.180958 2 C dxx
#
# Vector 71 Occ=0.000000D+00 E= 7.956157D-01
# MO Center= -8.9D-02, -5.1D-02, -8.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.283317 2 C s 72 -5.278261 3 C s
# 14 -3.389141 1 F s 130 2.956421 5 O s
# 70 2.747517 3 C py 101 -2.680145 4 O s
# 97 -2.483098 4 O s 69 2.436203 3 C px
# 159 2.350833 6 F s 41 -2.303932 2 C py
#
# Vector 72 Occ=0.000000D+00 E= 8.295590D-01
# MO Center= -4.8D-02, -1.2D-01, -1.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.538644 2 C s 35 -3.737754 2 C s
# 40 -3.559942 2 C px 159 -3.527181 6 F s
# 14 -3.493646 1 F s 42 -2.995752 2 C pz
# 68 -2.525580 3 C s 58 -2.105656 2 C dzz
# 53 -1.973613 2 C dxx 56 -1.843707 2 C dyy
#
# Vector 73 Occ=0.000000D+00 E= 8.935106D-01
# MO Center= 4.3D-01, -2.6D-01, 2.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -6.505536 5 O s 68 6.005926 3 C s
# 69 -3.803093 3 C px 71 -3.705593 3 C pz
# 101 3.358641 4 O s 70 -3.207767 3 C py
# 97 2.776063 4 O s 64 -2.278387 3 C s
# 133 -2.185100 5 O pz 42 2.085394 2 C pz
#
# Vector 74 Occ=0.000000D+00 E= 9.512375D-01
# MO Center= 3.2D-01, 1.7D-01, -1.3D+00, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 4.621742 5 O s 97 3.896745 4 O s
# 101 3.263541 4 O s 70 -3.071754 3 C py
# 68 -3.031025 3 C s 126 -2.955819 5 O s
# 69 -2.599736 3 C px 71 2.563250 3 C pz
# 186 2.059585 8 H s 127 1.990626 5 O px
#
# Vector 75 Occ=0.000000D+00 E= 9.724245D-01
# MO Center= 5.3D-01, 1.9D-01, -1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -10.395083 3 C s 43 9.727069 2 C s
# 130 6.654762 5 O s 97 -6.307181 4 O s
# 39 6.096998 2 C s 126 -4.665503 5 O s
# 68 -4.035602 3 C s 64 3.360399 3 C s
# 70 3.266589 3 C py 187 -2.937409 8 H s
#
# Vector 76 Occ=0.000000D+00 E= 1.003933D+00
# MO Center= 3.6D-01, 1.2D-01, -6.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -9.414667 3 C s 39 9.085799 2 C s
# 130 3.868383 5 O s 69 2.374127 3 C px
# 64 2.195018 3 C s 70 2.168698 3 C py
# 97 -2.040915 4 O s 41 1.786096 2 C py
# 43 1.776385 2 C s 72 -1.704339 3 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.018528D+00
# MO Center= 6.0D-01, 5.3D-01, -1.0D+00, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.847942 5 O s 39 2.739653 2 C s
# 128 -1.924946 5 O py 72 1.760530 3 C s
# 42 -1.523291 2 C pz 101 -1.382378 4 O s
# 14 -1.370822 1 F s 186 -1.304033 8 H s
# 41 -1.293771 2 C py 98 -1.296202 4 O px
#
# Vector 78 Occ=0.000000D+00 E= 1.045345D+00
# MO Center= 5.8D-01, 2.0D-01, -7.9D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.386898 4 O s 126 -4.369222 5 O s
# 43 4.162937 2 C s 72 -3.913436 3 C s
# 70 -2.447851 3 C py 71 -2.440143 3 C pz
# 129 -2.409152 5 O pz 41 2.261501 2 C py
# 42 2.253027 2 C pz 130 -2.088388 5 O s
#
# Vector 79 Occ=0.000000D+00 E= 1.056390D+00
# MO Center= 7.1D-01, 6.6D-01, -5.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.555212 5 O s 68 -4.513190 3 C s
# 39 4.439829 2 C s 72 4.138095 3 C s
# 97 -3.109994 4 O s 43 -2.942567 2 C s
# 129 2.598634 5 O pz 71 2.585113 3 C pz
# 69 2.333615 3 C px 70 2.120705 3 C py
#
# Vector 80 Occ=0.000000D+00 E= 1.082337D+00
# MO Center= 1.1D+00, 1.0D+00, -2.6D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 4.767415 4 O s 126 3.034053 5 O s
# 130 -2.939638 5 O s 68 -2.804415 3 C s
# 41 -1.901216 2 C py 99 -1.884578 4 O py
# 75 -1.821287 3 C pz 97 -1.738482 4 O s
# 74 -1.613676 3 C py 73 -1.405138 3 C px
#
# Vector 81 Occ=0.000000D+00 E= 1.088212D+00
# MO Center= 2.8D-01, 9.9D-02, -1.9D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.988555 3 C s 126 -4.464674 5 O s
# 130 4.263464 5 O s 97 -4.128686 4 O s
# 72 -3.731599 3 C s 39 -3.064872 2 C s
# 55 2.435016 2 C dxz 155 2.293395 6 F s
# 41 -1.995243 2 C py 187 -1.888468 8 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.110362D+00
# MO Center= 1.2D+00, 2.0D-01, -3.9D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.005614 3 C s 43 -6.457810 2 C s
# 126 5.229019 5 O s 97 3.716690 4 O s
# 68 -3.404813 3 C s 101 -2.762508 4 O s
# 39 2.164238 2 C s 74 -1.807924 3 C py
# 41 1.767457 2 C py 75 1.757434 3 C pz
#
# Vector 83 Occ=0.000000D+00 E= 1.115215D+00
# MO Center= 2.1D-01, 2.1D-01, 5.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -5.410394 4 O s 39 4.934977 2 C s
# 42 -2.801428 2 C pz 69 2.587529 3 C px
# 70 2.230990 3 C py 53 -2.008267 2 C dxx
# 176 1.829036 7 H s 126 1.716249 5 O s
# 43 1.647600 2 C s 72 -1.600308 3 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.138142D+00
# MO Center= 5.3D-01, 5.7D-01, -3.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -4.927137 3 C s 43 4.861677 2 C s
# 39 4.834159 2 C s 126 -4.782549 5 O s
# 71 -3.109784 3 C pz 14 -3.028746 1 F s
# 97 -2.772768 4 O s 101 1.652055 4 O s
# 129 -1.647917 5 O pz 100 1.339691 4 O pz
#
# Vector 85 Occ=0.000000D+00 E= 1.167011D+00
# MO Center= 4.9D-01, 1.9D-01, -2.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.809684 3 C s 39 4.593535 2 C s
# 43 -4.350672 2 C s 97 -3.032475 4 O s
# 101 -3.017756 4 O s 42 -2.953331 2 C pz
# 69 2.874075 3 C px 70 2.756858 3 C py
# 68 2.375271 3 C s 57 -2.288785 2 C dyz
#
# Vector 86 Occ=0.000000D+00 E= 1.200748D+00
# MO Center= 1.1D-01, -4.0D-01, 7.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.192589 1 F s 41 5.018987 2 C py
# 159 -3.283203 6 F s 43 -2.975918 2 C s
# 42 2.949873 2 C pz 72 2.732893 3 C s
# 68 2.650842 3 C s 39 -2.162505 2 C s
# 10 1.810042 1 F s 126 -1.735401 5 O s
#
# Vector 87 Occ=0.000000D+00 E= 1.229901D+00
# MO Center= 1.6D-01, -3.0D-01, 2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.629402 3 C s 40 -4.346918 2 C px
# 39 -4.035449 2 C s 42 4.035370 2 C pz
# 126 -3.432569 5 O s 159 -2.945206 6 F s
# 155 -2.348862 6 F s 54 -2.184316 2 C dxy
# 70 -1.875472 3 C py 86 -1.441680 3 C dyz
#
# Vector 88 Occ=0.000000D+00 E= 1.258710D+00
# MO Center= 2.9D-01, 1.7D-02, 3.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 10.147002 4 O s 68 -8.802021 3 C s
# 39 4.318421 2 C s 126 -4.155556 5 O s
# 69 -3.982107 3 C px 71 -3.791772 3 C pz
# 70 -3.496815 3 C py 101 2.754445 4 O s
# 99 -2.195412 4 O py 83 -2.092723 3 C dxy
#
# Vector 89 Occ=0.000000D+00 E= 1.301087D+00
# MO Center= -6.3D-01, -8.8D-01, -1.9D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.391089 3 C s 43 5.998702 2 C s
# 14 -4.485928 1 F s 71 3.091594 3 C pz
# 10 3.038042 1 F s 126 2.600902 5 O s
# 40 -2.423907 2 C px 68 2.068549 3 C s
# 155 -1.879968 6 F s 46 -1.748856 2 C pz
#
# Vector 90 Occ=0.000000D+00 E= 1.313932D+00
# MO Center= -2.5D-01, -1.1D+00, 3.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.425281 2 C s 68 -6.271095 3 C s
# 10 3.291173 1 F s 14 -2.722269 1 F s
# 72 -2.102146 3 C s 178 -2.022361 7 H s
# 71 -1.793631 3 C pz 53 1.660923 2 C dxx
# 126 -1.438471 5 O s 58 1.299178 2 C dzz
#
# Vector 91 Occ=0.000000D+00 E= 1.324296D+00
# MO Center= -7.6D-01, 1.0D-01, 1.2D+00, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.418153 2 C s 72 -5.951042 3 C s
# 155 5.798194 6 F s 159 -4.444041 6 F s
# 10 -2.570660 1 F s 41 -2.468870 2 C py
# 151 -1.826228 6 F s 45 1.749622 2 C py
# 126 1.732315 5 O s 71 1.617844 3 C pz
#
# Vector 92 Occ=0.000000D+00 E= 1.343871D+00
# MO Center= -2.3D-01, -5.7D-02, -3.4D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.687426 3 C s 39 -4.682972 2 C s
# 64 -3.640448 3 C s 82 -2.495949 3 C dxx
# 87 -2.419820 3 C dzz 85 -2.373213 3 C dyy
# 187 -2.109921 8 H s 41 2.027663 2 C py
# 10 1.823135 1 F s 97 1.757373 4 O s
#
# Vector 93 Occ=0.000000D+00 E= 1.379496D+00
# MO Center= -9.6D-01, -2.0D-01, 6.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.171353 3 C s 43 3.155414 2 C s
# 72 -3.074741 3 C s 46 -1.853118 2 C pz
# 159 -1.440814 6 F s 187 -1.410831 8 H s
# 42 1.296551 2 C pz 158 -1.258856 6 F pz
# 14 -1.184935 1 F s 69 -1.122257 3 C px
#
# Vector 94 Occ=0.000000D+00 E= 1.388067D+00
# MO Center= -6.2D-01, -1.0D+00, 1.7D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.269956 3 C s 39 3.071323 2 C s
# 40 -2.882528 2 C px 187 -2.121425 8 H s
# 130 2.001541 5 O s 155 -1.953597 6 F s
# 10 -1.778620 1 F s 126 1.765610 5 O s
# 71 1.624427 3 C pz 101 1.594457 4 O s
#
# Vector 95 Occ=0.000000D+00 E= 1.405831D+00
# MO Center= -4.3D-01, -3.4D-01, 4.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.341919 3 C s 39 3.516326 2 C s
# 72 2.909606 3 C s 64 -2.551185 3 C s
# 130 -2.486901 5 O s 176 2.414320 7 H s
# 40 -2.375543 2 C px 35 -2.240423 2 C s
# 82 -2.195839 3 C dxx 85 -2.112862 3 C dyy
#
# Vector 96 Occ=0.000000D+00 E= 1.431046D+00
# MO Center= -4.8D-01, -3.0D-01, 5.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.429666 1 F s 72 2.555549 3 C s
# 35 -2.491090 2 C s 43 -2.460429 2 C s
# 155 2.455188 6 F s 56 -1.942918 2 C dyy
# 176 1.883613 7 H s 64 1.697055 3 C s
# 53 -1.677026 2 C dxx 58 -1.681800 2 C dzz
#
# Vector 97 Occ=0.000000D+00 E= 1.447974D+00
# MO Center= 1.1D-01, -1.7D-01, -1.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 11.048990 2 C s 68 9.477928 3 C s
# 101 -4.086753 4 O s 72 4.016683 3 C s
# 130 -3.734320 5 O s 64 -3.459790 3 C s
# 43 -3.333993 2 C s 87 -3.312104 3 C dzz
# 10 -3.290239 1 F s 155 -3.112762 6 F s
#
# Vector 98 Occ=0.000000D+00 E= 1.453536D+00
# MO Center= 2.7D-01, -7.4D-01, 1.1D+00, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.816357 2 C s 72 -5.412899 3 C s
# 68 5.044213 3 C s 177 -4.995665 7 H s
# 176 -4.425365 7 H s 42 3.865054 2 C pz
# 55 2.636298 2 C dxz 44 2.327906 2 C px
# 184 2.184930 7 H pz 40 2.132859 2 C px
#
# Vector 99 Occ=0.000000D+00 E= 1.493075D+00
# MO Center= 2.2D-01, 8.4D-02, -1.6D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.111609 3 C s 97 4.416430 4 O s
# 39 -4.127521 2 C s 10 3.523784 1 F s
# 87 -3.430784 3 C dzz 42 3.204226 2 C pz
# 64 -3.213975 3 C s 69 -3.194479 3 C px
# 70 -3.054956 3 C py 130 -2.105168 5 O s
#
# Vector 100 Occ=0.000000D+00 E= 1.511807D+00
# MO Center= -2.5D-01, -1.9D-01, 3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 21.821154 2 C s 35 -6.993648 2 C s
# 53 -5.298772 2 C dxx 58 -5.012299 2 C dzz
# 56 -4.871940 2 C dyy 14 -4.671540 1 F s
# 68 -4.432469 3 C s 159 -3.306907 6 F s
# 176 1.831891 7 H s 16 -1.726188 1 F py
#
# Vector 101 Occ=0.000000D+00 E= 1.527029D+00
# MO Center= 2.5D-01, 9.6D-02, -4.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.369357 3 C s 130 -4.581420 5 O s
# 85 -2.661833 3 C dyy 187 2.582177 8 H s
# 126 -2.231282 5 O s 82 -2.212100 3 C dxx
# 71 -2.170391 3 C pz 64 -2.106687 3 C s
# 43 1.681184 2 C s 10 1.467567 1 F s
#
# Vector 102 Occ=0.000000D+00 E= 1.589818D+00
# MO Center= 2.0D-01, 7.4D-02, -2.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 20.669922 2 C s 68 -7.712464 3 C s
# 35 -5.937930 2 C s 58 -4.470394 2 C dzz
# 53 -4.092969 2 C dxx 56 -3.913787 2 C dyy
# 159 -3.378863 6 F s 14 -3.078066 1 F s
# 97 -2.882142 4 O s 64 2.647033 3 C s
#
# Vector 103 Occ=0.000000D+00 E= 1.657402D+00
# MO Center= 1.5D-01, 3.1D-01, -1.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.694347 6 F s 10 2.330583 1 F s
# 42 1.938237 2 C pz 68 -1.933536 3 C s
# 72 -1.822628 3 C s 43 1.739842 2 C s
# 58 -1.703149 2 C dzz 130 1.577527 5 O s
# 56 -1.448982 2 C dyy 126 -1.417296 5 O s
#
# Vector 104 Occ=0.000000D+00 E= 1.733924D+00
# MO Center= 3.0D-01, 2.9D-01, -1.0D+00, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.758250 3 C s 155 -1.065788 6 F s
# 87 -1.028565 3 C dzz 64 -0.975866 3 C s
# 97 0.874532 4 O s 69 -0.812142 3 C px
# 142 0.763510 5 O dxz 39 -0.744940 2 C s
# 143 0.678227 5 O dyy 126 0.629073 5 O s
#
# Vector 105 Occ=0.000000D+00 E= 1.790906D+00
# MO Center= 8.3D-01, 6.1D-01, -2.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.287248 2 C s 68 -4.411484 3 C s
# 35 -3.884242 2 C s 97 -3.316706 4 O s
# 87 2.985893 3 C dzz 58 -2.747166 2 C dzz
# 56 -2.573156 2 C dyy 64 2.512697 3 C s
# 53 -2.287392 2 C dxx 159 -2.103106 6 F s
#
# Vector 106 Occ=0.000000D+00 E= 1.931914D+00
# MO Center= 7.0D-02, 1.3D-01, -2.7D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.814354 2 C s 40 -1.270388 2 C px
# 70 1.040382 3 C py 10 -1.030625 1 F s
# 126 0.987648 5 O s 159 -0.953566 6 F s
# 42 -0.933659 2 C pz 84 0.883012 3 C dxz
# 142 0.854766 5 O dxz 86 -0.849496 3 C dyz
#
# Vector 107 Occ=0.000000D+00 E= 1.938466D+00
# MO Center= -1.2D-01, -3.7D-01, -5.8D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.743882 2 C s 68 -1.788348 3 C s
# 70 1.326557 3 C py 10 -1.307073 1 F s
# 176 -1.218898 7 H s 40 1.177048 2 C px
# 144 1.086121 5 O dyz 71 -1.031906 3 C pz
# 69 0.899757 3 C px 85 0.878366 3 C dyy
#
# Vector 108 Occ=0.000000D+00 E= 2.007053D+00
# MO Center= -6.0D-01, -4.9D-01, 5.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 1.272114 4 O s 72 0.978240 3 C s
# 71 -0.947045 3 C pz 26 0.811388 1 F dxz
# 28 -0.678116 1 F dyz 69 -0.672956 3 C px
# 87 -0.670713 3 C dzz 41 0.657562 2 C py
# 43 -0.635204 2 C s 130 -0.549434 5 O s
#
# Vector 109 Occ=0.000000D+00 E= 2.050328D+00
# MO Center= -2.2D-01, 1.5D-01, 6.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.166091 2 C s 186 2.700220 8 H s
# 126 -2.564974 5 O s 68 -2.068242 3 C s
# 187 -1.383070 8 H s 43 1.325242 2 C s
# 128 1.253036 5 O py 130 1.098724 5 O s
# 71 -0.896150 3 C pz 192 0.884281 8 H px
#
# Vector 110 Occ=0.000000D+00 E= 2.101501D+00
# MO Center= -1.1D-02, 1.2D-01, 8.4D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.061518 3 C s 82 -0.956847 3 C dxx
# 71 0.938983 3 C pz 84 -0.885997 3 C dxz
# 86 0.886796 3 C dyz 142 -0.857999 5 O dxz
# 114 0.687122 4 O dyy 26 0.679580 1 F dxz
# 40 -0.624396 2 C px 98 0.550375 4 O px
#
# Vector 111 Occ=0.000000D+00 E= 2.125252D+00
# MO Center= 8.8D-02, -2.2D-01, -4.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 4.633165 8 H s 126 -3.968331 5 O s
# 39 -3.604284 2 C s 128 2.179066 5 O py
# 127 2.128761 5 O px 130 1.946491 5 O s
# 187 -1.730330 8 H s 193 1.656056 8 H py
# 72 -1.612564 3 C s 141 -1.414257 5 O dxy
#
# Vector 112 Occ=0.000000D+00 E= 2.149371D+00
# MO Center= -4.1D-01, -5.0D-01, 2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 1.853100 5 O s 186 1.728793 8 H s
# 68 -1.482958 3 C s 187 -1.405989 8 H s
# 71 1.141323 3 C pz 39 -1.117493 2 C s
# 129 1.117066 5 O pz 54 -1.040276 2 C dxy
# 41 -0.971026 2 C py 126 0.830258 5 O s
#
# Vector 113 Occ=0.000000D+00 E= 2.210102D+00
# MO Center= -3.8D-01, -1.1D-01, 5.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.831955 3 C s 57 -1.589414 2 C dyz
# 82 -1.360583 3 C dxx 58 1.284319 2 C dzz
# 83 -1.281626 3 C dxy 39 -1.176114 2 C s
# 176 -1.142321 7 H s 126 -0.994214 5 O s
# 54 -0.967524 2 C dxy 35 0.866602 2 C s
#
# Vector 114 Occ=0.000000D+00 E= 2.283086D+00
# MO Center= 1.1D-01, 5.7D-02, -9.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.164277 5 O s 39 -4.844951 2 C s
# 129 3.954479 5 O pz 43 -3.824195 2 C s
# 72 3.765932 3 C s 71 3.742923 3 C pz
# 64 -2.649536 3 C s 87 -2.402076 3 C dzz
# 84 -1.802815 3 C dxz 101 -1.720913 4 O s
#
# Vector 115 Occ=0.000000D+00 E= 2.353281D+00
# MO Center= -5.2D-02, -2.3D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.351939 5 O s 186 -5.729869 8 H s
# 72 3.468143 3 C s 128 -3.383376 5 O py
# 43 -3.224898 2 C s 127 -2.664234 5 O px
# 39 1.851759 2 C s 70 1.851580 3 C py
# 101 -1.795396 4 O s 141 1.791641 5 O dxy
#
# Vector 116 Occ=0.000000D+00 E= 2.469053D+00
# MO Center= -1.2D-01, -4.0D-04, 3.7D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.139982 4 O s 55 2.295256 2 C dxz
# 41 -1.996395 2 C py 70 -1.942383 3 C py
# 39 -1.832141 2 C s 99 -1.827122 4 O py
# 176 -1.720262 7 H s 101 1.666233 4 O s
# 69 -1.580707 3 C px 83 -1.492457 3 C dxy
#
# Vector 117 Occ=0.000000D+00 E= 2.479885D+00
# MO Center= -3.3D-01, -3.6D-01, 5.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 2.407879 4 O s 54 2.385425 2 C dxy
# 68 -2.247240 3 C s 41 -1.779820 2 C py
# 155 1.611119 6 F s 10 -1.549101 1 F s
# 159 1.476272 6 F s 39 -1.443481 2 C s
# 69 -1.417063 3 C px 101 1.385996 4 O s
#
# Vector 118 Occ=0.000000D+00 E= 2.542432D+00
# MO Center= 4.7D-01, 3.5D-01, -5.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.973494 4 O s 39 -3.547215 2 C s
# 43 -3.180525 2 C s 72 3.107113 3 C s
# 86 -2.849463 3 C dyz 84 -2.629675 3 C dxz
# 70 -2.321393 3 C py 69 -2.305290 3 C px
# 98 -1.903522 4 O px 64 -1.792954 3 C s
#
# Vector 119 Occ=0.000000D+00 E= 2.557620D+00
# MO Center= 8.7D-01, 7.1D-01, -2.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.341085 4 O s 69 -2.868015 3 C px
# 98 -2.844014 4 O px 64 -2.804030 3 C s
# 70 -2.717720 3 C py 39 -2.680677 2 C s
# 99 -2.665805 4 O py 68 -2.408930 3 C s
# 130 -2.406739 5 O s 101 2.036191 4 O s
#
# Vector 120 Occ=0.000000D+00 E= 2.594602D+00
# MO Center= -3.0D-01, -4.8D-01, 2.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 2.626699 7 H s 83 1.640753 3 C dxy
# 58 -1.625090 2 C dzz 155 1.593622 6 F s
# 42 -1.534699 2 C pz 54 1.373229 2 C dxy
# 97 -1.366202 4 O s 82 1.302889 3 C dxx
# 55 -1.286325 2 C dxz 159 1.235641 6 F s
#
# Vector 121 Occ=0.000000D+00 E= 2.635408D+00
# MO Center= -3.1D-01, -3.5D-01, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.786935 5 O s 155 -2.221780 6 F s
# 10 -2.017842 1 F s 40 -2.018649 2 C px
# 129 1.782341 5 O pz 43 1.705416 2 C s
# 57 1.634349 2 C dyz 56 1.496021 2 C dyy
# 71 1.451495 3 C pz 35 1.212919 2 C s
#
# Vector 122 Occ=0.000000D+00 E= 2.732708D+00
# MO Center= -7.2D-02, -1.6D-01, -2.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.366090 5 O s 10 -1.809653 1 F s
# 86 1.781015 3 C dyz 87 -1.532288 3 C dzz
# 35 1.460678 2 C s 70 1.452235 3 C py
# 42 -1.387297 2 C pz 43 1.361175 2 C s
# 130 -1.265349 5 O s 53 1.238429 2 C dxx
#
# Vector 123 Occ=0.000000D+00 E= 2.752095D+00
# MO Center= 1.4D-01, -5.2D-01, 7.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.049412 2 C s 176 -4.324187 7 H s
# 68 -2.628926 3 C s 43 -2.501817 2 C s
# 72 2.433391 3 C s 40 2.264627 2 C px
# 126 2.135109 5 O s 84 -1.549237 3 C dxz
# 87 -1.415503 3 C dzz 57 -1.400937 2 C dyz
#
# Vector 124 Occ=0.000000D+00 E= 2.833077D+00
# MO Center= 2.7D-01, -2.1D-01, 2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.633617 7 H s 35 -2.170715 2 C s
# 84 -1.996357 3 C dxz 58 -1.781465 2 C dzz
# 42 -1.497692 2 C pz 155 1.486072 6 F s
# 86 -1.400132 3 C dyz 182 -1.271823 7 H px
# 68 -1.215393 3 C s 54 1.193490 2 C dxy
#
# Vector 125 Occ=0.000000D+00 E= 2.890822D+00
# MO Center= 3.1D-01, 1.1D-01, -8.3D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.389749 2 C s 68 -1.300409 3 C s
# 65 -1.253929 3 C px 126 1.240723 5 O s
# 66 1.148415 3 C py 97 0.959736 4 O s
# 72 0.858797 3 C s 69 0.852046 3 C px
# 53 0.847299 2 C dxx 71 -0.827413 3 C pz
#
# Vector 126 Occ=0.000000D+00 E= 2.998769D+00
# MO Center= 2.5D-01, -5.6D-02, 9.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.432066 5 O s 97 3.316525 4 O s
# 72 2.129178 3 C s 68 -2.104268 3 C s
# 83 -1.812290 3 C dxy 43 -1.566879 2 C s
# 130 -1.572538 5 O s 10 1.381359 1 F s
# 155 1.205608 6 F s 64 -1.138149 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.111534D+00
# MO Center= 6.3D-01, 5.3D-01, -9.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 6.885530 4 O s 126 -6.649441 5 O s
# 130 3.484451 5 O s 143 2.116694 5 O dyy
# 140 2.083838 5 O dxx 114 -1.896378 4 O dyy
# 111 -1.884915 4 O dxx 145 1.764337 5 O dzz
# 116 -1.694705 4 O dzz 68 -1.504055 3 C s
#
# Vector 128 Occ=0.000000D+00 E= 3.163356D+00
# MO Center= 9.6D-01, 7.8D-01, -5.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.436341 4 O s 72 3.928679 3 C s
# 43 -2.887315 2 C s 126 2.644960 5 O s
# 101 -2.523728 4 O s 39 -2.308207 2 C s
# 116 -2.200284 4 O dzz 111 -2.117941 4 O dxx
# 114 -2.125085 4 O dyy 130 -2.036424 5 O s
#
# Vector 129 Occ=0.000000D+00 E= 3.258301D+00
# MO Center= 2.6D-01, -7.8D-02, 1.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.442172 3 C s 155 -1.533788 6 F s
# 41 1.419338 2 C py 54 -1.280015 2 C dxy
# 72 1.181380 3 C s 86 -1.121160 3 C dyz
# 80 1.105665 3 C dyz 97 -1.075250 4 O s
# 14 1.065143 1 F s 55 -1.066367 2 C dxz
#
# Vector 130 Occ=0.000000D+00 E= 3.292600D+00
# MO Center= 2.6D-01, -5.2D-02, 2.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.714640 2 C s 176 2.460993 7 H s
# 35 -2.361239 2 C s 10 1.546610 1 F s
# 55 -1.543595 2 C dxz 58 -1.348459 2 C dzz
# 56 -1.298399 2 C dyy 159 -1.295254 6 F s
# 126 1.249538 5 O s 53 -1.103240 2 C dxx
#
# Vector 131 Occ=0.000000D+00 E= 3.334260D+00
# MO Center= 5.3D-01, 3.4D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 -1.079896 5 O s 39 1.041029 2 C s
# 76 0.922451 3 C dxx 79 -0.905588 3 C dyy
# 82 -0.819736 3 C dxx 83 -0.563383 3 C dxy
# 155 -0.544935 6 F s 84 0.519899 3 C dxz
# 55 0.509417 2 C dxz 42 -0.505085 2 C pz
#
# Vector 132 Occ=0.000000D+00 E= 3.364718D+00
# MO Center= 1.6D-01, -2.0D-01, 3.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.533681 2 C s 68 -2.979544 3 C s
# 42 -2.009700 2 C pz 176 1.986794 7 H s
# 54 1.777520 2 C dxy 55 -1.766562 2 C dxz
# 71 -1.463833 3 C pz 38 -1.220678 2 C pz
# 87 -1.215187 3 C dzz 35 -1.195641 2 C s
#
# Vector 133 Occ=0.000000D+00 E= 3.414087D+00
# MO Center= 2.2D-01, -6.8D-02, 2.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.368685 3 C s 126 2.007688 5 O s
# 86 -1.901826 3 C dyz 72 1.839131 3 C s
# 58 -1.516299 2 C dzz 35 -1.419238 2 C s
# 130 -1.404951 5 O s 43 -1.350244 2 C s
# 57 -1.291540 2 C dyz 51 1.034606 2 C dyz
#
# Vector 134 Occ=0.000000D+00 E= 3.442850D+00
# MO Center= 1.7D-01, -1.4D-01, 1.5D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.214718 2 C px 126 -1.845910 5 O s
# 68 1.761353 3 C s 64 -1.726103 3 C s
# 176 -1.376860 7 H s 155 1.338262 6 F s
# 54 1.302547 2 C dxy 85 -1.255368 3 C dyy
# 57 -1.208873 2 C dyz 159 1.185338 6 F s
#
# Vector 135 Occ=0.000000D+00 E= 3.493554D+00
# MO Center= 2.2D-01, -4.9D-02, 2.0D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.005629 5 O s 97 -2.568260 4 O s
# 67 2.045973 3 C pz 71 1.925497 3 C pz
# 43 1.912627 2 C s 57 1.844107 2 C dyz
# 83 1.846111 3 C dxy 84 -1.835767 3 C dxz
# 58 -1.696837 2 C dzz 72 -1.458169 3 C s
#
# Vector 136 Occ=0.000000D+00 E= 3.537311D+00
# MO Center= 2.5D-01, -2.9D-03, 1.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.971743 3 C s 53 -2.048994 2 C dxx
# 41 -1.975240 2 C py 57 1.913298 2 C dyz
# 86 -1.793254 3 C dyz 72 -1.737145 3 C s
# 35 -1.698191 2 C s 176 1.706522 7 H s
# 40 -1.638252 2 C px 71 1.615531 3 C pz
#
# Vector 137 Occ=0.000000D+00 E= 3.559565D+00
# MO Center= 1.3D-01, -1.5D-01, 1.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.814640 5 O s 97 -3.522130 4 O s
# 69 2.176196 3 C px 70 2.147914 3 C py
# 43 -2.068634 2 C s 72 1.889514 3 C s
# 186 -1.829143 8 H s 129 1.760571 5 O pz
# 65 1.509120 3 C px 87 -1.480871 3 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 3.644209D+00
# MO Center= 1.8D-01, -9.1D-02, 1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.913136 7 H s 68 3.377920 3 C s
# 97 -3.112872 4 O s 155 -2.931566 6 F s
# 55 -2.775441 2 C dxz 40 -2.224219 2 C px
# 36 -2.044689 2 C px 39 1.906408 2 C s
# 42 -1.651319 2 C pz 83 1.581874 3 C dxy
#
# Vector 139 Occ=0.000000D+00 E= 3.682061D+00
# MO Center= 2.0D-01, -9.9D-02, -2.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.270444 2 C s 72 -3.047056 3 C s
# 176 -2.520436 7 H s 68 2.456073 3 C s
# 39 -2.069616 2 C s 10 2.030709 1 F s
# 42 1.966405 2 C pz 97 -1.846491 4 O s
# 54 -1.730086 2 C dxy 38 1.436164 2 C pz
#
# Vector 140 Occ=0.000000D+00 E= 3.757110D+00
# MO Center= -3.4D-01, -4.9D-01, -1.5D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.794214 2 C s 43 1.106415 2 C s
# 189 -0.903037 8 H px 42 -0.827448 2 C pz
# 72 -0.803327 3 C s 190 0.738081 8 H py
# 10 -0.721802 1 F s 155 0.621220 6 F s
# 159 -0.573548 6 F s 192 0.510783 8 H px
#
# Vector 141 Occ=0.000000D+00 E= 3.821361D+00
# MO Center= 4.0D-01, 1.1D-01, -6.2D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.418746 1 F s 68 2.481821 3 C s
# 39 -1.635088 2 C s 83 1.564361 3 C dxy
# 42 1.331936 2 C pz 77 -1.283877 3 C dxy
# 97 1.189743 4 O s 155 -1.176142 6 F s
# 38 1.134299 2 C pz 12 1.120210 1 F py
#
# Vector 142 Occ=0.000000D+00 E= 3.963192D+00
# MO Center= -1.9D-01, -4.4D-01, 5.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.034039 6 F s 10 -3.323877 1 F s
# 39 -1.737484 2 C s 72 -1.738814 3 C s
# 43 1.369292 2 C s 174 -1.206330 6 F dzz
# 172 -1.145008 6 F dyy 14 1.113654 1 F s
# 37 -1.074649 2 C py 156 1.064067 6 F px
#
# Vector 143 Occ=0.000000D+00 E= 3.984002D+00
# MO Center= 3.6D-01, -7.4D-01, 9.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.756698 1 F s 14 -2.161503 1 F s
# 41 -1.532892 2 C py 126 1.354355 5 O s
# 43 1.302045 2 C s 180 -1.045868 7 H py
# 72 -1.030320 3 C s 159 1.018921 6 F s
# 71 0.988228 3 C pz 24 -0.919365 1 F dxx
#
# Vector 144 Occ=0.000000D+00 E= 4.023751D+00
# MO Center= 2.7D-01, -5.0D-01, 6.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.629490 1 F s 155 -1.662397 6 F s
# 72 1.291734 3 C s 43 -1.222661 2 C s
# 41 1.123488 2 C py 24 -0.910060 1 F dxx
# 29 -0.850054 1 F dzz 126 0.839798 5 O s
# 12 0.800373 1 F py 37 0.752462 2 C py
#
# Vector 145 Occ=0.000000D+00 E= 4.063493D+00
# MO Center= -3.6D-01, -4.1D-01, 5.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.133144 1 F s 155 5.062943 6 F s
# 39 -3.643768 2 C s 43 3.298733 2 C s
# 68 3.169806 3 C s 159 -1.926258 6 F s
# 72 -1.866524 3 C s 126 -1.843591 5 O s
# 97 1.734547 4 O s 42 1.600890 2 C pz
#
# Vector 146 Occ=0.000000D+00 E= 4.149160D+00
# MO Center= -3.4D-01, -4.5D-01, -8.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.801412 6 F s 39 1.929719 2 C s
# 187 1.914879 8 H s 97 -1.666132 4 O s
# 130 -1.605894 5 O s 14 -1.379798 1 F s
# 70 1.337786 3 C py 43 1.266105 2 C s
# 10 1.161938 1 F s 42 -1.124865 2 C pz
#
# Vector 147 Occ=0.000000D+00 E= 4.169013D+00
# MO Center= -1.8D-01, -4.2D-01, -1.2D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.756807 2 C s 68 -1.914745 3 C s
# 10 -1.643068 1 F s 42 -1.611529 2 C pz
# 126 1.228950 5 O s 97 -1.069244 4 O s
# 87 1.049962 3 C dzz 187 -1.033814 8 H s
# 141 -0.981527 5 O dxy 86 -0.975197 3 C dyz
#
# Vector 148 Occ=0.000000D+00 E= 4.280315D+00
# MO Center= -5.7D-01, -7.2D-01, 5.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.147607 1 F s 68 -1.609840 3 C s
# 37 -1.551820 2 C py 14 -1.521732 1 F s
# 155 -1.419345 6 F s 27 -1.287981 1 F dyy
# 72 -1.270654 3 C s 159 1.111016 6 F s
# 43 1.092999 2 C s 48 1.004944 2 C dxy
#
# Vector 149 Occ=0.000000D+00 E= 4.308920D+00
# MO Center= -1.3D-01, -1.3D-01, 2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.420069 2 C s 72 -2.286941 3 C s
# 68 -2.023909 3 C s 97 1.550800 4 O s
# 155 1.473544 6 F s 10 1.420431 1 F s
# 14 -1.412914 1 F s 159 -1.356143 6 F s
# 38 1.328882 2 C pz 39 1.269095 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 4.857652D+00
# MO Center= 3.5D-01, -5.5D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.489944 2 C s 72 -2.386763 3 C s
# 177 -1.219386 7 H s 49 -1.109969 2 C dxz
# 39 -1.082471 2 C s 38 -0.963832 2 C pz
# 36 -0.949506 2 C px 68 0.917865 3 C s
# 181 -0.875744 7 H pz 58 0.833898 2 C dzz
#
# Vector 151 Occ=0.000000D+00 E= 4.958074D+00
# MO Center= 2.9D-01, 2.3D-01, -1.5D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.108521 5 O px 124 -0.948367 5 O py
# 119 -0.900005 5 O px 127 -0.782600 5 O px
# 120 0.769077 5 O py 128 0.600769 5 O py
# 43 -0.563959 2 C s 176 0.448310 7 H s
# 42 -0.421837 2 C pz 177 0.406084 7 H s
#
# Vector 152 Occ=0.000000D+00 E= 5.022943D+00
# MO Center= 1.3D+00, 1.1D+00, -3.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.086216 4 O px 95 -1.021761 4 O py
# 90 -0.872594 4 O px 91 0.822810 4 O py
# 98 -0.761354 4 O px 99 0.656174 4 O py
# 102 0.401221 4 O px 123 0.391865 5 O px
# 73 -0.387613 3 C px 74 0.369447 3 C py
#
# Vector 153 Occ=0.000000D+00 E= 5.169321D+00
# MO Center= 1.3D+00, 1.1D+00, -2.3D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.866853 3 C pz 96 1.605486 4 O pz
# 126 1.576365 5 O s 39 -1.232356 2 C s
# 92 -1.217331 4 O pz 130 1.014557 5 O s
# 100 -0.931389 4 O pz 84 -0.850275 3 C dxz
# 72 -0.734481 3 C s 86 -0.700916 3 C dyz
#
# Vector 154 Occ=0.000000D+00 E= 5.561489D+00
# MO Center= 1.8D-01, 8.0D-02, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.585232 5 O pz 68 1.457458 3 C s
# 64 -1.216826 3 C s 186 -1.082705 8 H s
# 121 -1.056374 5 O pz 84 -0.960578 3 C dxz
# 97 0.944909 4 O s 87 -0.937692 3 C dzz
# 72 -0.928988 3 C s 67 0.838758 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.948244D+00
# MO Center= 4.3D-01, 3.0D-01, -1.1D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.841983 3 C s 64 -1.540090 3 C s
# 124 1.122285 5 O py 186 1.066304 8 H s
# 123 1.047365 5 O px 141 -0.943392 5 O dxy
# 84 -0.915659 3 C dxz 86 -0.878947 3 C dyz
# 95 -0.855861 4 O py 94 -0.807487 4 O px
#
# Vector 156 Occ=0.000000D+00 E= 6.291032D+00
# MO Center= -5.6D-01, -6.4D-01, 4.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.659100 2 C s 43 1.660410 2 C s
# 7 -1.058264 1 F px 159 -0.935884 6 F s
# 3 0.859347 1 F px 35 -0.773657 2 C s
# 153 -0.765631 6 F py 11 0.734348 1 F px
# 40 -0.697629 2 C px 44 0.688845 2 C px
#
# Vector 157 Occ=0.000000D+00 E= 6.308837D+00
# MO Center= 2.6D-02, -6.2D-02, 2.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.328019 3 C px 66 1.257143 3 C py
# 83 1.136395 3 C dxy 95 1.010183 4 O py
# 94 0.990760 4 O px 67 0.962009 3 C pz
# 112 -0.962069 4 O dxy 64 0.853468 3 C s
# 97 -0.833252 4 O s 85 0.779109 3 C dyy
#
# Vector 158 Occ=0.000000D+00 E= 6.334108D+00
# MO Center= -8.4D-01, 3.1D-01, 1.0D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.938891 2 C s 154 -1.178475 6 F pz
# 150 0.938091 6 F pz 43 0.922874 2 C s
# 158 0.890420 6 F pz 152 -0.875119 6 F px
# 14 -0.819691 1 F s 178 -0.794763 7 H s
# 148 0.709967 6 F px 46 0.665157 2 C pz
#
# Vector 159 Occ=0.000000D+00 E= 6.338910D+00
# MO Center= -7.8D-01, -4.5D-01, 7.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 -0.986903 6 F py 7 0.902432 1 F px
# 39 -0.805730 2 C s 149 0.789267 6 F py
# 3 -0.720015 1 F px 157 0.663104 6 F py
# 68 -0.655416 3 C s 11 -0.636349 1 F px
# 72 -0.617582 3 C s 159 0.532964 6 F s
#
# Vector 160 Occ=0.000000D+00 E= 6.391305D+00
# MO Center= -3.3D-01, -9.6D-01, -7.0D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.331394 1 F pz 72 -1.169290 3 C s
# 5 -1.050831 1 F pz 97 1.044058 4 O s
# 83 -0.960843 3 C dxy 13 -0.899719 1 F pz
# 65 -0.845623 3 C px 66 -0.816152 3 C py
# 43 0.762758 2 C s 64 -0.758300 3 C s
#
# Vector 161 Occ=0.000000D+00 E= 6.516771D+00
# MO Center= -6.9D-01, -5.0D-01, 6.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.638052 2 C s 43 1.460174 2 C s
# 97 -1.029027 4 O s 68 -0.969273 3 C s
# 8 0.954257 1 F py 35 -0.919152 2 C s
# 14 -0.882818 1 F s 159 -0.873187 6 F s
# 70 0.834672 3 C py 152 0.832158 6 F px
#
# Vector 162 Occ=0.000000D+00 E= 6.691996D+00
# MO Center= -3.3D-01, -3.1D-01, 3.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -0.964822 3 C s 8 0.951830 1 F py
# 43 0.881018 2 C s 83 0.768889 3 C dxy
# 97 -0.726173 4 O s 4 -0.714242 1 F py
# 39 0.647342 2 C s 152 -0.646723 6 F px
# 64 0.636721 3 C s 37 0.580490 2 C py
#
# Vector 163 Occ=0.000000D+00 E= 6.758485D+00
# MO Center= 8.2D-01, 7.8D-01, -4.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -1.111689 4 O dyz 107 1.052088 4 O dxz
# 39 -0.582334 2 C s 115 0.563052 4 O dyz
# 113 -0.536881 4 O dxz 134 0.485153 5 O dxx
# 155 0.434417 6 F s 152 -0.387077 6 F px
# 137 -0.384210 5 O dyy 136 0.315221 5 O dxz
#
# Vector 164 Occ=0.000000D+00 E= 6.821955D+00
# MO Center= 4.5D-01, 4.0D-01, -1.2D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 136 0.862305 5 O dxz 137 0.682585 5 O dyy
# 138 -0.637580 5 O dyz 39 -0.616393 2 C s
# 134 -0.567282 5 O dxx 105 -0.549756 4 O dxx
# 142 -0.551014 5 O dxz 126 -0.425932 5 O s
# 70 -0.422091 3 C py 143 -0.417146 5 O dyy
#
# Vector 165 Occ=0.000000D+00 E= 6.840486D+00
# MO Center= 1.2D+00, 1.1D+00, -3.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.381232 2 C s 110 0.937516 4 O dzz
# 106 0.691830 4 O dxy 130 -0.616901 5 O s
# 97 0.611334 4 O s 69 -0.592379 3 C px
# 108 -0.546019 4 O dyy 136 -0.532103 5 O dxz
# 126 -0.525204 5 O s 35 -0.516703 2 C s
#
# Vector 166 Occ=0.000000D+00 E= 6.949869D+00
# MO Center= 4.6D-01, 3.9D-01, -1.3D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 0.984203 5 O dyz 136 -0.871202 5 O dxz
# 107 0.716550 4 O dxz 39 0.699755 2 C s
# 144 -0.693388 5 O dyz 84 0.648958 3 C dxz
# 134 -0.633009 5 O dxx 109 -0.622028 4 O dyz
# 142 0.612864 5 O dxz 137 0.488647 5 O dyy
#
# Vector 167 Occ=0.000000D+00 E= 7.065473D+00
# MO Center= 1.2D+00, 1.0D+00, -4.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 108 -0.886947 4 O dyy 105 0.881076 4 O dxx
# 114 0.721213 4 O dyy 82 -0.678207 3 C dxx
# 136 0.671621 5 O dxz 111 -0.649014 4 O dxx
# 176 -0.612450 7 H s 142 -0.539654 5 O dxz
# 39 0.470387 2 C s 55 0.418691 2 C dxz
#
# Vector 168 Occ=0.000000D+00 E= 7.136910D+00
# MO Center= 8.3D-01, 6.8D-01, -7.3D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.353865 3 C dxy 85 1.148800 3 C dyy
# 97 -1.135202 4 O s 107 1.046647 4 O dxz
# 109 1.023404 4 O dyz 138 -0.971450 5 O dyz
# 39 0.919994 2 C s 113 -0.887423 4 O dxz
# 115 -0.873153 4 O dyz 82 0.855538 3 C dxx
#
# Vector 169 Occ=0.000000D+00 E= 7.176951D+00
# MO Center= 5.9D-01, 4.9D-01, -1.1D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.026778 5 O s 97 -2.467776 4 O s
# 69 1.438196 3 C px 129 1.442181 5 O pz
# 70 1.362937 3 C py 71 1.230020 3 C pz
# 135 -1.094325 5 O dxy 186 -1.094576 8 H s
# 101 -1.082392 4 O s 106 1.017216 4 O dxy
#
# Vector 170 Occ=0.000000D+00 E= 7.258302D+00
# MO Center= 9.6D-01, 8.3D-01, -7.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.714118 4 O s 126 3.654608 5 O s
# 72 2.516355 3 C s 43 -2.382035 2 C s
# 87 -1.802272 3 C dzz 68 1.687770 3 C s
# 82 -1.613573 3 C dxx 130 -1.621046 5 O s
# 85 -1.563221 3 C dyy 186 -1.544205 8 H s
#
# Vector 171 Occ=0.000000D+00 E= 7.330685D+00
# MO Center= 4.6D-01, 3.8D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.425342 2 C s 97 -2.236867 4 O s
# 87 1.706218 3 C dzz 128 -1.277930 5 O py
# 127 -1.270727 5 O px 68 -1.260926 3 C s
# 142 -1.227000 5 O dxz 186 -1.193955 8 H s
# 35 -1.178292 2 C s 126 -1.177048 5 O s
#
# Vector 172 Occ=0.000000D+00 E= 7.445930D+00
# MO Center= 4.2D-01, 3.4D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.591744 3 C dyz 186 -1.534022 8 H s
# 84 1.454234 3 C dxz 126 1.447636 5 O s
# 135 -1.372989 5 O dxy 141 1.351809 5 O dxy
# 145 -0.891053 5 O dzz 113 0.757699 4 O dxz
# 115 0.685716 4 O dyz 128 -0.663562 5 O py
#
# Vector 173 Occ=0.000000D+00 E= 8.680061D+00
# MO Center= -7.6D-02, -4.4D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.720838 2 C s 35 5.444334 2 C s
# 47 -3.146669 2 C dxx 52 -3.149727 2 C dzz
# 50 -3.130715 2 C dyy 58 -3.120089 2 C dzz
# 53 -3.102524 2 C dxx 56 -3.033937 2 C dyy
# 31 -1.782175 2 C s 68 -1.580908 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 8.792097D+00
# MO Center= 5.8D-01, 3.9D-01, -3.9D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.834127 3 C s 64 5.708503 3 C s
# 76 -3.081259 3 C dxx 79 -3.087493 3 C dyy
# 81 -3.054188 3 C dzz 82 -2.882545 3 C dxx
# 85 -2.843619 3 C dyy 87 -2.763696 3 C dzz
# 60 -1.736074 3 C s 130 -1.468091 5 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.008432D+00
# MO Center= -8.4D-01, -6.3D-01, 7.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.872401 1 F dxz 167 -0.721368 6 F dyz
# 97 -0.675765 4 O s 126 0.561096 5 O s
# 165 -0.556667 6 F dxz 166 0.548680 6 F dyy
# 19 -0.544960 1 F dxy 22 -0.491965 1 F dyz
# 168 -0.465662 6 F dzz 26 -0.417437 1 F dxz
#
# Vector 176 Occ=0.000000D+00 E= 9.058941D+00
# MO Center= -8.6D-01, -4.9D-01, 7.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.866592 6 F dyz 164 0.723099 6 F dxy
# 20 0.590554 1 F dxz 18 -0.538788 1 F dxx
# 22 -0.534490 1 F dyz 163 0.472119 6 F dxx
# 23 0.447703 1 F dzz 168 -0.445800 6 F dzz
# 173 -0.418090 6 F dyz 64 0.386018 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 9.117701D+00
# MO Center= -8.4D-01, -5.6D-01, 7.4D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.072352 1 F dxz 176 -0.874311 7 H s
# 164 -0.865636 6 F dxy 55 0.617180 2 C dxz
# 97 0.615398 4 O s 26 -0.555521 1 F dxz
# 165 0.539015 6 F dxz 68 0.527613 3 C s
# 168 0.525673 6 F dzz 57 -0.433246 2 C dyz
#
# Vector 178 Occ=0.000000D+00 E= 9.128172D+00
# MO Center= -7.6D-01, -8.6D-01, 5.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.008976 3 C s 167 0.825070 6 F dyz
# 165 0.735976 6 F dxz 18 0.708965 1 F dxx
# 126 0.684589 5 O s 23 -0.645525 1 F dzz
# 39 0.568928 2 C s 20 0.550133 1 F dxz
# 19 -0.458910 1 F dxy 173 -0.433582 6 F dyz
#
# Vector 179 Occ=0.000000D+00 E= 9.151240D+00
# MO Center= -8.3D-01, -6.2D-01, 7.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.870055 1 F dxy 22 -0.732936 1 F dyz
# 163 -0.677663 6 F dxx 167 0.622345 6 F dyz
# 68 -0.555658 3 C s 72 -0.514438 3 C s
# 166 0.507073 6 F dyy 25 -0.476726 1 F dxy
# 20 0.454384 1 F dxz 126 -0.430989 5 O s
#
# Vector 180 Occ=0.000000D+00 E= 9.306264D+00
# MO Center= -8.6D-01, -4.2D-01, 8.1D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 22 0.768797 1 F dyz 39 -0.763088 2 C s
# 165 0.676467 6 F dxz 168 -0.656213 6 F dzz
# 68 0.599583 3 C s 64 0.582222 3 C s
# 164 -0.551470 6 F dxy 21 -0.512537 1 F dyy
# 42 0.505718 2 C pz 166 0.492088 6 F dyy
#
# Vector 181 Occ=0.000000D+00 E= 9.362653D+00
# MO Center= -8.0D-01, -7.5D-01, 6.5D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 1.054252 6 F dxz 20 -0.832052 1 F dxz
# 22 -0.751298 1 F dyz 171 -0.681138 6 F dxz
# 164 -0.657637 6 F dxy 21 0.575931 1 F dyy
# 58 0.545989 2 C dzz 26 0.537320 1 F dxz
# 56 -0.522772 2 C dyy 57 0.503599 2 C dyz
#
# Vector 182 Occ=0.000000D+00 E= 9.515328D+00
# MO Center= -8.0D-01, -6.2D-01, 7.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.290409 2 C s 19 -1.113137 1 F dxy
# 58 -1.015077 2 C dzz 25 0.786424 1 F dxy
# 64 0.744481 3 C s 167 0.712656 6 F dyz
# 56 -0.677559 2 C dyy 163 -0.641620 6 F dxx
# 126 0.609218 5 O s 22 0.585738 1 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.741970D+00
# MO Center= -1.0D+00, 1.9D-01, 1.2D+00, r^2= 6.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.286656 6 F s 39 1.407190 2 C s
# 164 1.357034 6 F dxy 170 -1.166766 6 F dxy
# 68 -1.157824 3 C s 165 1.066295 6 F dxz
# 156 0.985319 6 F px 171 -0.909354 6 F dxz
# 53 -0.872002 2 C dxx 167 -0.809869 6 F dyz
#
# Vector 184 Occ=0.000000D+00 E= 9.743695D+00
# MO Center= -6.4D-01, -1.4D+00, 2.5D-01, r^2= 6.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.386377 1 F s 39 2.243570 2 C s
# 56 -1.378952 2 C dyy 53 -1.220986 2 C dxx
# 12 1.173737 1 F py 22 -1.139799 1 F dyz
# 19 -1.047656 1 F dxy 43 -0.993005 2 C s
# 72 0.975815 3 C s 28 0.962437 1 F dyz
#
# Vector 185 Occ=0.000000D+00 E= 1.757613D+01
# MO Center= 5.1D-01, 4.3D-01, -1.3D+00, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.728159 5 O s 126 4.648356 5 O s
# 93 4.049477 4 O s 97 3.175376 4 O s
# 134 -2.826221 5 O dxx 137 -2.825351 5 O dyy
# 139 -2.835729 5 O dzz 72 2.380702 3 C s
# 145 -2.261970 5 O dzz 140 -2.246331 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.776475D+01
# MO Center= 1.1D+00, 9.4D-01, -5.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.525880 4 O s 97 6.031109 4 O s
# 122 -3.955614 5 O s 126 -3.631695 5 O s
# 105 -2.839387 4 O dxx 108 -2.838744 4 O dyy
# 110 -2.835562 4 O dzz 116 -2.384661 4 O dzz
# 111 -2.333809 4 O dxx 114 -2.334151 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.287316D+01
# MO Center= -8.8D-01, -4.6D-01, 8.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.529606 6 F s 6 -5.405889 1 F s
# 155 4.137842 6 F s 10 -3.417822 1 F s
# 163 -2.585370 6 F dxx 166 -2.592020 6 F dyy
# 168 -2.587560 6 F dzz 18 2.140415 1 F dxx
# 21 2.143478 1 F dyy 23 2.143771 1 F dzz
#
# Vector 188 Occ=0.000000D+00 E= 2.308512D+01
# MO Center= -8.1D-01, -8.1D-01, 6.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.500431 1 F s 151 5.388015 6 F s
# 10 4.600068 1 F s 43 3.835563 2 C s
# 155 3.777822 6 F s 18 -2.602915 1 F dxx
# 21 -2.595800 1 F dyy 23 -2.601595 1 F dzz
# 72 -2.262812 3 C s 27 -2.172660 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.531087D+01
# MO Center= 3.4D-01, 6.7D-02, 1.4D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.717436 3 C s 39 7.675872 2 C s
# 64 4.482212 3 C s 60 -3.524964 3 C s
# 35 3.249961 2 C s 31 -2.899296 2 C s
# 82 -2.279391 3 C dxx 85 -2.270070 3 C dyy
# 87 -2.258646 3 C dzz 58 -2.211620 2 C dzz
#
# Vector 190 Occ=0.000000D+00 E= 3.571655D+01
# MO Center= 2.1D-01, -9.7D-02, 2.4D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.395400 2 C s 68 -8.341475 3 C s
# 31 -3.563169 2 C s 35 3.271924 2 C s
# 53 -2.965009 2 C dxx 58 -2.975521 2 C dzz
# 56 -2.934484 2 C dyy 60 2.911981 3 C s
# 64 -2.704767 3 C s 87 2.447426 3 C dzz
#
# Vector 191 Occ=0.000000D+00 E= 6.678772D+01
# MO Center= 6.4D-01, 5.4D-01, -1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.296645 5 O s 126 4.099120 5 O s
# 97 3.776586 4 O s 118 -3.414164 5 O s
# 93 3.251904 4 O s 72 2.676524 3 C s
# 89 -2.639384 4 O s 117 2.141866 5 O s
# 130 -2.003244 5 O s 145 -1.883737 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.724405D+01
# MO Center= 9.5D-01, 8.2D-01, -7.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.663909 4 O s 126 -4.181266 5 O s
# 93 4.116643 4 O s 89 -3.442452 4 O s
# 122 -3.218287 5 O s 118 2.666717 5 O s
# 88 2.147578 4 O s 116 -2.014703 4 O dzz
# 111 -1.984679 4 O dxx 114 -1.984149 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.474760D+01
# MO Center= -8.9D-01, -4.3D-01, 8.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.035770 6 F s 155 3.542533 6 F s
# 6 -3.259668 1 F s 147 -3.252189 6 F s
# 10 -2.842741 1 F s 2 2.625860 1 F s
# 146 2.142386 6 F s 1 -1.729738 1 F s
# 169 -1.630496 6 F dxx 172 -1.619149 6 F dyy
#
# Vector 194 Occ=0.000000D+00 E= 8.546157D+01
# MO Center= -8.0D-01, -8.3D-01, 6.0D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.087511 1 F s 10 4.043413 1 F s
# 43 3.599503 2 C s 2 -3.292512 1 F s
# 151 3.307860 6 F s 155 3.245483 6 F s
# 147 -2.658401 6 F s 1 2.150981 1 F s
# 72 -2.135620 3 C s 146 1.736826 6 F s
#
#
# center of mass
# --------------
# x = -0.00022251 y = -0.07966622 z = -0.00315636
#
# moments of inertia (a.u.)
# ------------------
# 596.032856526525 -156.236317376383 134.931701580116
# -156.236317376383 553.705116521355 37.611644981769
# 134.931701580116 37.611644981769 511.152613353480
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.322668 -1.049953 -1.049953 1.777238
# 1 0 1 0 -0.965518 1.453370 1.453370 -3.872258
# 1 0 0 1 0.071178 0.896157 0.896157 -1.721136
#
# 2 2 0 0 -26.513704 -71.120261 -71.120261 115.726819
# 2 1 1 0 -2.521591 -39.556325 -39.556325 76.591059
# 2 1 0 1 2.712992 32.288823 32.288823 -61.864655
# 2 0 2 0 -26.548723 -81.131599 -81.131599 135.714474
# 2 0 1 1 0.824851 9.917032 9.917032 -19.009212
# 2 0 0 2 -23.821371 -94.622597 -94.622597 165.423822
#
#
# Saving state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-103708.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 642.9 date: Sat May 16 01:37:46 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 643.7
# Time prior to 1st pass: 643.7
#
#
# Total DFT energy = -427.702281100674
# One electron energy = -1083.630572198033
# Coulomb energy = 456.576772269507
# Exchange-Corr. energy = -49.707483453826
# Nuclear repulsion energy = 249.059002281678
#
# Numeric. integr. density = 47.999993293786
#
# Total iterative time = 12.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.189749 -2.958821 0.326179 0.001150 0.000979 0.000372
# 2 C -0.107854 -0.809211 1.294277 0.000000 0.000000 0.000000
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 664.6 date: Sat May 16 01:38:07 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 665.4
# Time prior to 1st pass: 665.5
#
#
# Total DFT energy = -427.702281452432
# One electron energy = -1083.398535438953
# Coulomb energy = 456.466767022629
# Exchange-Corr. energy = -49.706315611988
# Nuclear repulsion energy = 248.935802575880
#
# Numeric. integr. density = 47.999993787021
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.209749 -2.958821 0.326179 -0.001106 -0.000976 -0.000360
# 2 C -0.107854 -0.809211 1.294277 0.000000 0.000000 0.000000
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 686.3 date: Sat May 16 01:38:29 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 687.1
# Time prior to 1st pass: 687.2
#
#
# Total DFT energy = -427.702273785814
# One electron energy = -1083.836240578661
# Coulomb energy = 456.680203843687
# Exchange-Corr. energy = -49.708890838859
# Nuclear repulsion energy = 249.162653788019
#
# Numeric. integr. density = 47.999993308020
#
# Total iterative time = 12.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.948821 0.326179 0.001013 0.002541 0.000838
# 2 C -0.107854 -0.809211 1.294277 0.000000 0.000000 0.000000
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 708.1 date: Sat May 16 01:38:51 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 708.9
# Time prior to 1st pass: 708.9
#
#
# Total DFT energy = -427.702273801374
# One electron energy = -1083.194450411455
# Coulomb energy = 456.364118540097
# Exchange-Corr. energy = -49.704940999504
# Nuclear repulsion energy = 248.832999069488
#
# Numeric. integr. density = 47.999993796174
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.968821 0.326179 -0.000939 -0.002493 -0.000803
# 2 C -0.107854 -0.809211 1.294277 0.000000 0.000000 0.000000
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 729.6 date: Sat May 16 01:39:12 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 730.5
# Time prior to 1st pass: 730.5
#
#
# Total DFT energy = -427.702282016750
# One electron energy = -1083.556032264808
# Coulomb energy = 456.541496680049
# Exchange-Corr. energy = -49.707821034033
# Nuclear repulsion energy = 249.020074602041
#
# Numeric. integr. density = 47.999993359680
#
# Total iterative time = 12.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.336179 0.000393 0.000830 0.001003
# 2 C -0.107854 -0.809211 1.294277 0.000000 0.000000 0.000000
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 751.6 date: Sat May 16 01:39:34 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 752.5
# Time prior to 1st pass: 752.5
#
#
# Total DFT energy = -427.702282076711
# One electron energy = -1083.473256056576
# Coulomb energy = 456.502142299910
# Exchange-Corr. energy = -49.705978055129
# Nuclear repulsion energy = 248.974809735084
#
# Numeric. integr. density = 47.999993723223
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.316179 -0.000344 -0.000825 -0.000998
# 2 C -0.107854 -0.809211 1.294277 0.000000 0.000000 0.000000
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 773.3 date: Sat May 16 01:39:56 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 774.1
# Time prior to 1st pass: 774.1
#
#
# Total DFT energy = -427.702259771617
# One electron energy = -1083.422479442047
# Coulomb energy = 456.478368113725
# Exchange-Corr. energy = -49.706026120701
# Nuclear repulsion energy = 248.947877677405
#
# Numeric. integr. density = 47.999994006374
#
# Total iterative time = 20.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.001161 -0.000777 -0.000407
# 2 C -0.097854 -0.809211 1.294277 0.005535 -0.000080 0.000983
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 805.2 date: Sat May 16 01:40:28 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 806.0
# Time prior to 1st pass: 806.1
#
#
# Total DFT energy = -427.702258396603
# One electron energy = -1083.606905015135
# Coulomb energy = 456.565242836390
# Exchange-Corr. energy = -49.707784671408
# Nuclear repulsion energy = 249.047188453551
#
# Numeric. integr. density = 47.999993104339
#
# Total iterative time = 20.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.001210 0.000781 0.000418
# 2 C -0.117854 -0.809211 1.294277 -0.005700 0.000152 -0.000788
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 837.0 date: Sat May 16 01:41:00 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 837.8
# Time prior to 1st pass: 837.8
#
#
# Total DFT energy = -427.702265637451
# One electron energy = -1083.552012685146
# Coulomb energy = 456.540334520643
# Exchange-Corr. energy = -49.706840874928
# Nuclear repulsion energy = 249.016253401980
#
# Numeric. integr. density = 47.999993548112
#
# Total iterative time = 20.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000629 -0.001572 -0.000320
# 2 C -0.107854 -0.799211 1.294277 -0.000207 0.004260 -0.000460
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 869.0 date: Sat May 16 01:41:32 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 869.8
# Time prior to 1st pass: 869.8
#
#
# Total DFT energy = -427.702266291062
# One electron energy = -1083.477845762303
# Coulomb energy = 456.503501978674
# Exchange-Corr. energy = -49.706969179905
# Nuclear repulsion energy = 248.979046672472
#
# Numeric. integr. density = 47.999993572741
#
# Total iterative time = 20.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000700 0.001615 0.000349
# 2 C -0.107854 -0.819211 1.294277 0.000021 -0.004226 0.000573
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 900.5 date: Sat May 16 01:42:03 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 901.3
# Time prior to 1st pass: 901.3
#
#
# Total DFT energy = -427.702257848814
# One electron energy = -1083.416813251466
# Coulomb energy = 456.473188511443
# Exchange-Corr. energy = -49.706206405675
# Nuclear repulsion energy = 248.947573296884
#
# Numeric. integr. density = 47.999996512538
#
# Total iterative time = 12.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000313 -0.000382 -0.000938
# 2 C -0.107854 -0.809211 1.304277 0.000858 -0.000468 0.005660
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 924.3 date: Sat May 16 01:42:27 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 925.1
# Time prior to 1st pass: 925.1
#
#
# Total DFT energy = -427.702258062543
# One electron energy = -1083.612681857862
# Coulomb energy = 456.570655320555
# Exchange-Corr. energy = -49.707634062298
# Nuclear repulsion energy = 249.047402537062
#
# Numeric. integr. density = 47.999993395712
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000344 0.000357 0.000934
# 2 C -0.107854 -0.809211 1.284277 -0.000914 0.000527 -0.005526
# 3 C 1.118989 0.747773 -0.835887 0.000000 0.000000 0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 948.2 date: Sat May 16 01:42:51 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 949.0
# Time prior to 1st pass: 949.1
#
#
# Total DFT energy = -427.702257010301
# One electron energy = -1083.493434948040
# Coulomb energy = 456.513770157771
# Exchange-Corr. energy = -49.708430025104
# Nuclear repulsion energy = 248.985837805071
#
# Numeric. integr. density = 47.999993379167
#
# Total iterative time = 20.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000040 -0.000191 0.000039
# 2 C -0.107854 -0.809211 1.294277 -0.000915 0.000088 0.000160
# 3 C 1.128989 0.747773 -0.835887 0.006082 0.004144 0.001018
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(-) wall time: 980.4 date: Sat May 16 01:43:23 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 981.2
# Time prior to 1st pass: 981.2
#
#
# Total DFT energy = -427.702256531989
# One electron energy = -1083.535878158171
# Coulomb energy = 456.529811491737
# Exchange-Corr. energy = -49.705368974350
# Nuclear repulsion energy = 249.009179108794
#
# Numeric. integr. density = 47.999993739730
#
# Total iterative time = 20.4s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000082 0.000181 -0.000036
# 2 C -0.107854 -0.809211 1.294277 0.000775 -0.000017 -0.000025
# 3 C 1.108989 0.747773 -0.835887 -0.006084 -0.003786 -0.000955
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(+) wall time: 1012.9 date: Sat May 16 01:43:56 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1013.7
# Time prior to 1st pass: 1013.7
#
#
# Total DFT energy = -427.702254054390
# One electron energy = -1083.519591987582
# Coulomb energy = 456.527806595461
# Exchange-Corr. energy = -49.708770108835
# Nuclear repulsion energy = 248.998301446567
#
# Numeric. integr. density = 47.999993693934
#
# Total iterative time = 20.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000184 -0.000283 0.000079
# 2 C -0.107854 -0.809211 1.294277 -0.000135 -0.000837 0.000533
# 3 C 1.118989 0.757773 -0.835887 0.003982 0.006511 0.000610
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(-) wall time: 1045.6 date: Sat May 16 01:44:28 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1046.4
# Time prior to 1st pass: 1046.5
#
#
# Total DFT energy = -427.702256826126
# One electron energy = -1083.509746308945
# Coulomb energy = 456.515801876186
# Exchange-Corr. energy = -49.705030088836
# Nuclear repulsion energy = 248.996717695469
#
# Numeric. integr. density = 47.999993440495
#
# Total iterative time = 20.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000229 0.000276 -0.000076
# 2 C -0.107854 -0.809211 1.294277 0.000001 0.000904 -0.000403
# 3 C 1.118989 0.737773 -0.835887 -0.003948 -0.006184 -0.000534
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(+) wall time: 1077.9 date: Sat May 16 01:45:01 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1078.8
# Time prior to 1st pass: 1078.8
#
#
# Total DFT energy = -427.702258664802
# One electron energy = -1083.527817529508
# Coulomb energy = 456.526455408398
# Exchange-Corr. energy = -49.706323582654
# Nuclear repulsion energy = 249.005427038961
#
# Numeric. integr. density = 47.999993258518
#
# Total iterative time = 20.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000181 -0.000276 0.000012
# 2 C -0.107854 -0.809211 1.294277 0.000291 0.000660 -0.001339
# 3 C 1.118989 0.747773 -0.825887 0.000917 0.000669 0.005654
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(-) wall time: 1110.6 date: Sat May 16 01:45:33 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1111.4
# Time prior to 1st pass: 1111.5
#
#
# Total DFT energy = -427.702258810270
# One electron energy = -1083.502042775104
# Coulomb energy = 456.517396725579
# Exchange-Corr. energy = -49.707491714379
# Nuclear repulsion energy = 248.989878953634
#
# Numeric. integr. density = 47.999993890787
#
# Total iterative time = 20.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000223 0.000264 -0.000006
# 2 C -0.107854 -0.809211 1.294277 -0.000417 -0.000578 0.001458
# 3 C 1.118989 0.747773 -0.845887 -0.001046 -0.000464 -0.005711
# 4 O 2.668098 2.319194 -0.364597 0.000000 0.000000 0.000000
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(+) wall time: 1143.3 date: Sat May 16 01:46:06 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1144.1
# Time prior to 1st pass: 1144.1
#
#
# Total DFT energy = -427.702265232424
# One electron energy = -1083.255637345107
# Coulomb energy = 456.388951402778
# Exchange-Corr. energy = -49.703277925838
# Nuclear repulsion energy = 248.867698635742
#
# Numeric. integr. density = 47.999993648928
#
# Total iterative time = 20.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000023 -0.000089 0.000053
# 2 C -0.107854 -0.809211 1.294277 -0.000156 -0.000272 0.000005
# 3 C 1.118989 0.747773 -0.835887 -0.004058 -0.003235 -0.000691
# 4 O 2.678098 2.319194 -0.364597 0.004353 0.003998 0.001163
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(-) wall time: 1176.1 date: Sat May 16 01:46:39 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1176.9
# Time prior to 1st pass: 1176.9
#
#
# Total DFT energy = -427.702265574587
# One electron energy = -1083.774313058746
# Coulomb energy = 456.654956561693
# Exchange-Corr. energy = -49.710535949964
# Nuclear repulsion energy = 249.127626872431
#
# Numeric. integr. density = 47.999993459085
#
# Total iterative time = 20.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000066 0.000078 -0.000048
# 2 C -0.107854 -0.809211 1.294277 0.000014 0.000339 0.000136
# 3 C 1.118989 0.747773 -0.835887 0.004063 0.003607 0.000754
# 4 O 2.658098 2.319194 -0.364597 -0.004354 -0.004253 -0.001227
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(+) wall time: 1208.8 date: Sat May 16 01:47:12 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1209.6
# Time prior to 1st pass: 1209.6
#
#
# Total DFT energy = -427.702265368138
# One electron energy = -1083.267734089755
# Coulomb energy = 456.394987075308
# Exchange-Corr. energy = -49.703173350607
# Nuclear repulsion energy = 248.873654996915
#
# Numeric. integr. density = 47.999993531842
#
# Total iterative time = 20.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000025 -0.000088 0.000048
# 2 C -0.107854 -0.809211 1.294277 -0.000363 -0.000121 -0.000024
# 3 C 1.118989 0.747773 -0.835887 -0.003402 -0.004097 -0.000649
# 4 O 2.668098 2.329194 -0.364597 0.004099 0.004423 0.001084
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(-) wall time: 1241.4 date: Sat May 16 01:47:44 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1242.2
# Time prior to 1st pass: 1242.2
#
#
# Total DFT energy = -427.702263694004
# One electron energy = -1083.762176287775
# Coulomb energy = 456.648905134629
# Exchange-Corr. energy = -49.710642310297
# Nuclear repulsion energy = 249.121649769438
#
# Numeric. integr. density = 47.999993582358
#
# Total iterative time = 20.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000067 0.000077 -0.000044
# 2 C -0.107854 -0.809211 1.294277 0.000227 0.000184 0.000165
# 3 C 1.118989 0.747773 -0.835887 0.003452 0.004433 0.000713
# 4 O 2.668098 2.309194 -0.364597 -0.004153 -0.004634 -0.001146
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(+) wall time: 1274.1 date: Sat May 16 01:48:17 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1274.9
# Time prior to 1st pass: 1274.9
#
#
# Total DFT energy = -427.702280484306
# One electron energy = -1083.473410340329
# Coulomb energy = 456.501061730681
# Exchange-Corr. energy = -49.705739196566
# Nuclear repulsion energy = 248.975807321908
#
# Numeric. integr. density = 47.999993513411
#
# Total iterative time = 11.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000103 0.000094 0.000018
# 2 C -0.107854 -0.809211 1.294277 -0.000014 0.000103 0.000214
# 3 C 1.118989 0.747773 -0.835887 -0.000872 -0.000659 -0.001296
# 4 O 2.668098 2.319194 -0.354597 0.001253 0.001072 0.001315
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(-) wall time: 1298.4 date: Sat May 16 01:48:41 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1299.2
# Time prior to 1st pass: 1299.2
#
#
# Total DFT energy = -427.702280136371
# One electron energy = -1083.555495087081
# Coulomb energy = 456.542362805865
# Exchange-Corr. energy = -49.708052303226
# Nuclear repulsion energy = 249.018904448070
#
# Numeric. integr. density = 47.999993566662
#
# Total iterative time = 11.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000060 -0.000104 -0.000013
# 2 C -0.107854 -0.809211 1.294277 -0.000129 -0.000044 -0.000074
# 3 C 1.118989 0.747773 -0.835887 0.000802 0.000913 0.001319
# 4 O 2.668098 2.319194 -0.374597 -0.001183 -0.001205 -0.001334
# 5 O 0.317235 0.232308 -3.181214 0.000000 0.000000 0.000000
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(+) wall time: 1322.6 date: Sat May 16 01:49:05 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1323.4
# Time prior to 1st pass: 1323.5
#
#
# Total DFT energy = -427.702271164850
# One electron energy = -1083.538672202395
# Coulomb energy = 456.535878346845
# Exchange-Corr. energy = -49.706938071467
# Nuclear repulsion energy = 249.007460762167
#
# Numeric. integr. density = 47.999993038927
#
# Total iterative time = 11.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000049 0.000021 0.000041
# 2 C -0.107854 -0.809211 1.294277 0.000050 -0.000075 0.000137
# 3 C 1.118989 0.747773 -0.835887 -0.000873 -0.000163 -0.000522
# 4 O 2.668098 2.319194 -0.364597 -0.000200 -0.000383 -0.000566
# 5 O 0.327235 0.232308 -3.181214 0.003002 0.003031 0.000700
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(-) wall time: 1347.1 date: Sat May 16 01:49:30 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1347.9
# Time prior to 1st pass: 1347.9
#
#
# Total DFT energy = -427.702270991436
# One electron energy = -1083.490408180814
# Coulomb energy = 456.507625127612
# Exchange-Corr. energy = -49.706851250582
# Nuclear repulsion energy = 248.987363312347
#
# Numeric. integr. density = 47.999994087903
#
# Total iterative time = 11.8s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000008 -0.000034 -0.000037
# 2 C -0.107854 -0.809211 1.294277 -0.000192 0.000137 0.000006
# 3 C 1.118989 0.747773 -0.835887 0.000818 0.000430 0.000555
# 4 O 2.668098 2.319194 -0.364597 0.000264 0.000239 0.000533
# 5 O 0.307235 0.232308 -3.181214 -0.003050 -0.003076 -0.000771
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(+) wall time: 1371.4 date: Sat May 16 01:49:54 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1372.2
# Time prior to 1st pass: 1372.3
#
#
# Total DFT energy = -427.702266825956
# One electron energy = -1083.504303302296
# Coulomb energy = 456.519349354346
# Exchange-Corr. energy = -49.706462097295
# Nuclear repulsion energy = 248.989149219289
#
# Numeric. integr. density = 47.999992966840
#
# Total iterative time = 12.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000044 0.000035 0.000075
# 2 C -0.107854 -0.809211 1.294277 -0.000110 0.000068 0.000158
# 3 C 1.118989 0.747773 -0.835887 -0.000368 -0.000710 -0.000217
# 4 O 2.668098 2.319194 -0.364597 -0.000311 -0.000204 -0.000569
# 5 O 0.317235 0.242308 -3.181214 0.002992 0.003751 0.000191
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(-) wall time: 1396.8 date: Sat May 16 01:50:20 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1397.6
# Time prior to 1st pass: 1397.6
#
#
# Total DFT energy = -427.702267001378
# One electron energy = -1083.524819591240
# Coulomb energy = 456.524163067838
# Exchange-Corr. energy = -49.707326793981
# Nuclear repulsion energy = 249.005716316006
#
# Numeric. integr. density = 47.999994170142
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000003 -0.000049 -0.000072
# 2 C -0.107854 -0.809211 1.294277 -0.000031 -0.000006 -0.000015
# 3 C 1.118989 0.747773 -0.835887 0.000312 0.000979 0.000254
# 4 O 2.668098 2.319194 -0.364597 0.000373 0.000066 0.000538
# 5 O 0.317235 0.222308 -3.181214 -0.003103 -0.003793 -0.000265
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(+) wall time: 1422.0 date: Sat May 16 01:50:45 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1422.8
# Time prior to 1st pass: 1422.8
#
#
# Total DFT energy = -427.702267695313
# One electron energy = -1083.827172924424
# Coulomb energy = 456.680786645573
# Exchange-Corr. energy = -49.710074180279
# Nuclear repulsion energy = 249.154192763817
#
# Numeric. integr. density = 47.999993331419
#
# Total iterative time = 20.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000068 0.000056 0.000038
# 2 C -0.107854 -0.809211 1.294277 -0.000323 -0.000055 -0.000304
# 3 C 1.118989 0.747773 -0.835887 -0.000208 0.000322 -0.002920
# 4 O 2.668098 2.319194 -0.364597 -0.000423 -0.000520 -0.000171
# 5 O 0.317235 0.232308 -3.171214 0.000773 0.000289 0.003941
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(-) wall time: 1455.3 date: Sat May 16 01:51:18 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1456.1
# Time prior to 1st pass: 1456.1
#
#
# Total DFT energy = -427.702267442070
# One electron energy = -1083.203463855513
# Coulomb energy = 456.363476956013
# Exchange-Corr. energy = -49.703740227547
# Nuclear repulsion energy = 248.841459684976
#
# Numeric. integr. density = 47.999993784720
#
# Total iterative time = 20.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000026 -0.000068 -0.000033
# 2 C -0.107854 -0.809211 1.294277 0.000182 0.000120 0.000437
# 3 C 1.118989 0.747773 -0.835887 0.000107 -0.000084 0.002851
# 4 O 2.668098 2.319194 -0.364597 0.000485 0.000378 0.000139
# 5 O 0.317235 0.232308 -3.191214 -0.000738 -0.000227 -0.003903
# 6 F -1.974357 0.579771 2.376209 0.000000 0.000000 0.000000
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(+) wall time: 1488.2 date: Sat May 16 01:51:51 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1489.0
# Time prior to 1st pass: 1489.1
#
#
# Total DFT energy = -427.702275065994
# One electron energy = -1083.742776794861
# Coulomb energy = 456.632308928784
# Exchange-Corr. energy = -49.708413770869
# Nuclear repulsion energy = 249.116606570952
#
# Numeric. integr. density = 47.999993270542
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000260 0.000103 0.000059
# 2 C -0.107854 -0.809211 1.294277 -0.002146 0.000771 0.000607
# 3 C 1.118989 0.747773 -0.835887 -0.000234 0.000341 0.000136
# 4 O 2.668098 2.319194 -0.364597 0.000047 -0.000122 0.000003
# 5 O 0.317235 0.232308 -3.181214 0.000007 -0.000024 0.000039
# 6 F -1.964357 0.579771 2.376209 0.002304 -0.001228 -0.001011
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(-) wall time: 1513.0 date: Sat May 16 01:52:16 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1513.8
# Time prior to 1st pass: 1513.9
#
#
# Total DFT energy = -427.702275596757
# One electron energy = -1083.287081662938
# Coulomb energy = 456.411542490276
# Exchange-Corr. energy = -49.705395369468
# Nuclear repulsion energy = 248.878658945372
#
# Numeric. integr. density = 47.999993835818
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000216 -0.000117 -0.000055
# 2 C -0.107854 -0.809211 1.294277 0.001964 -0.000676 -0.000439
# 3 C 1.118989 0.747773 -0.835887 0.000180 -0.000067 -0.000092
# 4 O 2.668098 2.319194 -0.364597 0.000014 -0.000021 -0.000034
# 5 O 0.317235 0.232308 -3.181214 -0.000033 0.000042 -0.000116
# 6 F -1.984357 0.579771 2.376209 -0.002217 0.001148 0.000943
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(+) wall time: 1537.6 date: Sat May 16 01:52:40 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1538.4
# Time prior to 1st pass: 1538.4
#
#
# Total DFT energy = -427.702279261108
# One electron energy = -1083.358801398203
# Coulomb energy = 456.445888876275
# Exchange-Corr. energy = -49.705559644350
# Nuclear repulsion energy = 248.916192905170
#
# Numeric. integr. density = 47.999993647263
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000245 -0.000482 -0.000362
# 2 C -0.107854 -0.809211 1.294277 0.000709 -0.001019 -0.000194
# 3 C 1.118989 0.747773 -0.835887 -0.000103 0.000171 -0.000000
# 4 O 2.668098 2.319194 -0.364597 0.000057 -0.000039 -0.000011
# 5 O 0.317235 0.232308 -3.181214 0.000001 0.000025 -0.000047
# 6 F -1.974357 0.589771 2.376209 -0.001150 0.001497 0.000725
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(-) wall time: 1562.6 date: Sat May 16 01:53:05 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1563.5
# Time prior to 1st pass: 1563.5
#
#
# Total DFT energy = -427.702278809971
# One electron energy = -1083.670787972318
# Coulomb energy = 456.597868482120
# Exchange-Corr. energy = -49.708244515923
# Nuclear repulsion energy = 249.078885196150
#
# Numeric. integr. density = 47.999993489887
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000207 0.000477 0.000372
# 2 C -0.107854 -0.809211 1.294277 -0.000871 0.001092 0.000347
# 3 C 1.118989 0.747773 -0.835887 0.000052 0.000098 0.000040
# 4 O 2.668098 2.319194 -0.364597 0.000003 -0.000104 -0.000019
# 5 O 0.317235 0.232308 -3.181214 -0.000027 -0.000007 -0.000029
# 6 F -1.974357 0.569771 2.376209 0.001219 -0.001555 -0.000781
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(+) wall time: 1586.7 date: Sat May 16 01:53:30 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1587.5
# Time prior to 1st pass: 1587.5
#
#
# Total DFT energy = -427.702281589644
# One electron energy = -1083.303082180015
# Coulomb energy = 456.417370049168
# Exchange-Corr. energy = -49.705916003329
# Nuclear repulsion energy = 248.889346544532
#
# Numeric. integr. density = 47.999993716816
#
# Total iterative time = 11.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000120 -0.000323 -0.000099
# 2 C -0.107854 -0.809211 1.294277 0.000612 -0.000311 -0.000942
# 3 C 1.118989 0.747773 -0.835887 0.000258 -0.000140 -0.000083
# 4 O 2.668098 2.319194 -0.364597 0.000041 0.000012 -0.000018
# 5 O 0.317235 0.232308 -3.181214 -0.000037 0.000053 -0.000061
# 6 F -1.974357 0.579771 2.386209 -0.000946 0.000728 0.001067
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(-) wall time: 1611.4 date: Sat May 16 01:53:54 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1612.2
# Time prior to 1st pass: 1612.3
#
#
# Total DFT energy = -427.702281207040
# One electron energy = -1083.726371476295
# Coulomb energy = 456.626318735292
# Exchange-Corr. energy = -49.707880351225
# Nuclear repulsion energy = 249.105651885188
#
# Numeric. integr. density = 47.999993442052
#
# Total iterative time = 11.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000080 0.000313 0.000103
# 2 C -0.107854 -0.809211 1.294277 -0.000764 0.000381 0.001087
# 3 C 1.118989 0.747773 -0.835887 -0.000315 0.000413 0.000125
# 4 O 2.668098 2.319194 -0.364597 0.000020 -0.000156 -0.000013
# 5 O 0.317235 0.232308 -3.181214 0.000012 -0.000035 -0.000015
# 6 F -1.974357 0.579771 2.366209 0.001005 -0.000780 -0.001108
# 7 H 1.263630 -1.344788 2.727037 0.000000 0.000000 0.000000
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(+) wall time: 1636.3 date: Sat May 16 01:54:19 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1637.1
# Time prior to 1st pass: 1637.1
#
#
# Total DFT energy = -427.702277522268
# One electron energy = -1083.478751097165
# Coulomb energy = 456.502530831487
# Exchange-Corr. energy = -49.705087378857
# Nuclear repulsion energy = 248.979030122267
#
# Numeric. integr. density = 47.999993484508
#
# Total iterative time = 11.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000059 -0.000080 -0.000160
# 2 C -0.107854 -0.809211 1.294277 -0.001675 0.000444 -0.001077
# 3 C 1.118989 0.747773 -0.835887 0.000110 0.000105 0.000108
# 4 O 2.668098 2.319194 -0.364597 0.000022 -0.000061 -0.000015
# 5 O 0.317235 0.232308 -3.181214 -0.000030 0.000007 -0.000021
# 6 F -1.974357 0.579771 2.376209 -0.000236 0.000182 -0.000113
# 7 H 1.273630 -1.344788 2.727037 0.001851 -0.000540 0.001279
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(-) wall time: 1661.2 date: Sat May 16 01:54:44 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1662.1
# Time prior to 1st pass: 1662.1
#
#
# Total DFT energy = -427.702277745542
# One electron energy = -1083.550927813148
# Coulomb energy = 456.541234223136
# Exchange-Corr. energy = -49.708698801751
# Nuclear repulsion energy = 249.016114646220
#
# Numeric. integr. density = 47.999993592822
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000101 0.000069 0.000165
# 2 C -0.107854 -0.809211 1.294277 0.001553 -0.000395 0.001252
# 3 C 1.118989 0.747773 -0.835887 -0.000166 0.000166 -0.000068
# 4 O 2.668098 2.319194 -0.364597 0.000040 -0.000083 -0.000015
# 5 O 0.317235 0.232308 -3.181214 0.000005 0.000011 -0.000056
# 6 F -1.974357 0.579771 2.376209 0.000283 -0.000227 0.000075
# 7 H 1.253630 -1.344788 2.727037 -0.001847 0.000491 -0.001352
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(+) wall time: 1686.1 date: Sat May 16 01:55:09 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1686.9
# Time prior to 1st pass: 1686.9
#
#
# Total DFT energy = -427.702283350970
# One electron energy = -1083.531408373823
# Coulomb energy = 456.530141804006
# Exchange-Corr. energy = -49.707464920135
# Nuclear repulsion energy = 249.006448138982
#
# Numeric. integr. density = 47.999993512767
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000263 -0.000052 -0.000298
# 2 C -0.107854 -0.809211 1.294277 0.000415 -0.000680 0.000677
# 3 C 1.118989 0.747773 -0.835887 0.000076 0.000161 0.000147
# 4 O 2.668098 2.319194 -0.364597 0.000025 -0.000066 -0.000031
# 5 O 0.317235 0.232308 -3.181214 -0.000024 -0.000003 -0.000002
# 6 F -1.974357 0.579771 2.376209 0.000258 -0.000089 0.000037
# 7 H 1.263630 -1.334788 2.727037 -0.000505 0.000785 -0.000527
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(-) wall time: 1710.9 date: Sat May 16 01:55:34 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1711.7
# Time prior to 1st pass: 1711.8
#
#
# Total DFT energy = -427.702282679262
# One electron energy = -1083.498122906085
# Coulomb energy = 456.513549321695
# Exchange-Corr. energy = -49.706307492729
# Nuclear repulsion energy = 248.988598397856
#
# Numeric. integr. density = 47.999993553040
#
# Total iterative time = 11.9s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000305 0.000040 0.000302
# 2 C -0.107854 -0.809211 1.294277 -0.000560 0.000746 -0.000538
# 3 C 1.118989 0.747773 -0.835887 -0.000125 0.000114 -0.000105
# 4 O 2.668098 2.319194 -0.364597 0.000035 -0.000079 0.000001
# 5 O 0.317235 0.232308 -3.181214 -0.000002 0.000021 -0.000076
# 6 F -1.974357 0.579771 2.376209 -0.000212 0.000047 -0.000074
# 7 H 1.263630 -1.354788 2.727037 0.000531 -0.000854 0.000490
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(+) wall time: 1735.3 date: Sat May 16 01:55:58 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1736.1
# Time prior to 1st pass: 1736.2
#
#
# Total DFT energy = -427.702277088058
# One electron energy = -1083.473845684027
# Coulomb energy = 456.500921273411
# Exchange-Corr. energy = -49.705248297146
# Nuclear repulsion energy = 248.975895619703
#
# Numeric. integr. density = 47.999993600938
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000074 -0.000068 -0.000051
# 2 C -0.107854 -0.809211 1.294277 -0.001341 0.000638 -0.001886
# 3 C 1.118989 0.747773 -0.835887 -0.000208 0.000169 -0.000113
# 4 O 2.668098 2.319194 -0.364597 0.000065 -0.000069 0.000007
# 5 O 0.317235 0.232308 -3.181214 0.000010 0.000023 -0.000076
# 6 F -1.974357 0.579771 2.376209 0.000207 -0.000120 0.000130
# 7 H 1.263630 -1.344788 2.737037 0.001315 -0.000532 0.001979
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(-) wall time: 1759.8 date: Sat May 16 01:56:23 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1760.6
# Time prior to 1st pass: 1760.7
#
#
# Total DFT energy = -427.702276634943
# One electron energy = -1083.555849581927
# Coulomb energy = 456.542856676194
# Exchange-Corr. energy = -49.708538857937
# Nuclear repulsion energy = 249.019255128727
#
# Numeric. integr. density = 47.999993477896
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000117 0.000056 0.000055
# 2 C -0.107854 -0.809211 1.294277 0.001238 -0.000592 0.002051
# 3 C 1.118989 0.747773 -0.835887 0.000157 0.000103 0.000156
# 4 O 2.668098 2.319194 -0.364597 -0.000005 -0.000075 -0.000037
# 5 O 0.317235 0.232308 -3.181214 -0.000036 -0.000005 -0.000002
# 6 F -1.974357 0.579771 2.376209 -0.000165 0.000079 -0.000169
# 7 H 1.263630 -1.344788 2.717037 -0.001327 0.000484 -0.002042
# 8 H -0.868925 -1.159417 -3.153515 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 1(+) wall time: 1784.3 date: Sat May 16 01:56:47 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1785.1
# Time prior to 1st pass: 1785.2
#
#
# Total DFT energy = -427.702274407735
# One electron energy = -1083.544847311383
# Coulomb energy = 456.533858497958
# Exchange-Corr. energy = -49.708057258846
# Nuclear repulsion energy = 249.016771664535
#
# Numeric. integr. density = 47.999994279358
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000001 -0.000010 0.000016
# 2 C -0.107854 -0.809211 1.294277 -0.000032 0.000052 0.000070
# 3 C 1.118989 0.747773 -0.835887 -0.000248 -0.000030 -0.000049
# 4 O 2.668098 2.319194 -0.364597 0.000109 -0.000061 -0.000036
# 5 O 0.317235 0.232308 -3.181214 -0.002103 -0.002318 -0.000053
# 6 F -1.974357 0.579771 2.376209 0.000008 -0.000020 -0.000014
# 7 H 1.263630 -1.344788 2.727037 0.000010 -0.000036 -0.000019
# 8 H -0.858925 -1.159417 -3.153515 0.002258 0.002424 0.000085
#
# atom: 8 xyz: 1(-) wall time: 1809.5 date: Sat May 16 01:57:12 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1810.3
# Time prior to 1st pass: 1810.3
#
#
# Total DFT energy = -427.702274907762
# One electron energy = -1083.484751438444
# Coulomb energy = 456.509850393958
# Exchange-Corr. energy = -49.705725468499
# Nuclear repulsion energy = 248.978351605223
#
# Numeric. integr. density = 47.999992798676
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000043 -0.000002 -0.000013
# 2 C -0.107854 -0.809211 1.294277 -0.000109 0.000012 0.000073
# 3 C 1.118989 0.747773 -0.835887 0.000187 0.000293 0.000079
# 4 O 2.668098 2.319194 -0.364597 -0.000043 -0.000078 0.000007
# 5 O 0.317235 0.232308 -3.181214 0.002056 0.002272 -0.000018
# 6 F -1.974357 0.579771 2.376209 0.000037 -0.000022 -0.000025
# 7 H 1.263630 -1.344788 2.727037 0.000016 -0.000027 -0.000019
# 8 H -0.878925 -1.159417 -3.153515 -0.002186 -0.002446 -0.000085
#
# atom: 8 xyz: 2(+) wall time: 1834.0 date: Sat May 16 01:57:37 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1834.9
# Time prior to 1st pass: 1834.9
#
#
# Total DFT energy = -427.702271059924
# One electron energy = -1083.547103926402
# Coulomb energy = 456.535021112581
# Exchange-Corr. energy = -49.708264574016
# Nuclear repulsion energy = 249.018076327912
#
# Numeric. integr. density = 47.999994265245
#
# Total iterative time = 12.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000008 -0.000050 -0.000005
# 2 C -0.107854 -0.809211 1.294277 -0.000035 0.000103 0.000098
# 3 C 1.118989 0.747773 -0.835887 -0.000156 -0.000056 -0.000082
# 4 O 2.668098 2.319194 -0.364597 0.000050 0.000013 -0.000004
# 5 O 0.317235 0.232308 -3.181214 -0.002402 -0.002877 -0.000003
# 6 F -1.974357 0.579771 2.376209 0.000028 -0.000034 -0.000025
# 7 H 1.263630 -1.344788 2.727037 0.000004 -0.000041 -0.000016
# 8 H -0.868925 -1.149417 -3.153515 0.002503 0.002942 0.000037
#
# atom: 8 xyz: 2(-) wall time: 1858.3 date: Sat May 16 01:58:01 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1859.1
# Time prior to 1st pass: 1859.1
#
#
# Total DFT energy = -427.702270275633
# One electron energy = -1083.482594452490
# Coulomb energy = 456.508730733152
# Exchange-Corr. energy = -49.705523664248
# Nuclear repulsion energy = 248.977117107954
#
# Numeric. integr. density = 47.999992840831
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000034 0.000039 0.000009
# 2 C -0.107854 -0.809211 1.294277 -0.000106 -0.000040 0.000044
# 3 C 1.118989 0.747773 -0.835887 0.000094 0.000320 0.000113
# 4 O 2.668098 2.319194 -0.364597 0.000015 -0.000153 -0.000025
# 5 O 0.317235 0.232308 -3.181214 0.002295 0.002837 -0.000066
# 6 F -1.974357 0.579771 2.376209 0.000016 -0.000008 -0.000013
# 7 H 1.263630 -1.344788 2.727037 0.000021 -0.000022 -0.000021
# 8 H -0.868925 -1.169417 -3.153515 -0.002369 -0.002972 -0.000040
#
# atom: 8 xyz: 3(+) wall time: 1883.3 date: Sat May 16 01:58:26 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1884.1
# Time prior to 1st pass: 1884.1
#
#
# Total DFT energy = -427.702284280886
# One electron energy = -1083.537541588577
# Coulomb energy = 456.530021530331
# Exchange-Corr. energy = -49.706799488874
# Nuclear repulsion energy = 249.012035266234
#
# Numeric. integr. density = 47.999993950450
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 0.000050 0.000025 0.000029
# 2 C -0.107854 -0.809211 1.294277 -0.000096 -0.000031 -0.000001
# 3 C 1.118989 0.747773 -0.835887 -0.000355 -0.000249 0.000056
# 4 O 2.668098 2.319194 -0.364597 0.000006 -0.000073 -0.000114
# 5 O 0.317235 0.232308 -3.181214 0.000266 0.000380 -0.000509
# 6 F -1.974357 0.579771 2.376209 0.000015 -0.000006 -0.000011
# 7 H 1.263630 -1.344788 2.727037 0.000012 -0.000031 -0.000012
# 8 H -0.868925 -1.159417 -3.143515 0.000102 -0.000015 0.000561
#
# atom: 8 xyz: 3(-) wall time: 1908.4 date: Sat May 16 01:58:51 2020
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 charge=0 mult=1
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1909.2
# Time prior to 1st pass: 1909.2
#
#
# Total DFT energy = -427.702285168674
# One electron energy = -1083.492027150061
# Coulomb energy = 456.513732042368
# Exchange-Corr. energy = -49.706980142320
# Nuclear repulsion energy = 248.982990081339
#
# Numeric. integr. density = 47.999995925889
#
# Total iterative time = 12.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 F -1.199749 -2.958821 0.326179 -0.000024 -0.000060 -0.000037
# 2 C -0.107854 -0.809211 1.294277 0.000001 0.000088 0.000132
# 3 C 1.118989 0.747773 -0.835887 0.000287 0.000507 -0.000031
# 4 O 2.668098 2.319194 -0.364597 0.000066 -0.000059 0.000087
# 5 O 0.317235 0.232308 -3.181214 -0.000274 -0.000344 0.000435
# 6 F -1.974357 0.579771 2.376209 -0.000007 -0.000009 -0.000007
# 7 H 1.263630 -1.344788 2.727037 0.000016 -0.000034 -0.000022
# 8 H -0.868925 -1.159417 -3.163515 -0.000065 -0.000089 -0.000558
#
#
# finite difference hessian delta = 1.00000000000000002E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.1128 0.0977 0.0367 -0.1186 -0.0664 -0.0328 -0.0061 -0.0207
# 2 0.0977 0.2517 0.0824 -0.0779 -0.1594 -0.0369 -0.0186 -0.0279
# 3 0.0367 0.0824 0.1001 -0.0412 -0.0335 -0.0936 0.0038 0.0077
# 4 -0.1186 -0.0779 -0.0412 0.5618 -0.0115 0.0886 -0.0845 -0.0068
# 5 -0.0664 -0.1594 -0.0335 -0.0115 0.4243 -0.0507 0.0053 -0.0871
# 6 -0.0328 -0.0369 -0.0936 0.0886 -0.0507 0.5593 0.0093 0.0468
# 7 -0.0061 -0.0186 0.0038 -0.0845 0.0053 0.0093 0.6083 0.3965
# 8 -0.0207 -0.0279 0.0077 -0.0068 -0.0871 0.0468 0.3965 0.6348
# 9 -0.0202 -0.0270 0.0009 0.0354 0.0619 -0.1398 0.0984 0.0569
# 10 -0.0044 -0.0084 0.0050 -0.0085 -0.0305 -0.0065 -0.4061 -0.3421
# 11 -0.0046 -0.0082 0.0046 -0.0295 -0.0153 -0.0094 -0.3427 -0.4265
# 12 0.0082 0.0099 0.0016 0.0058 0.0073 0.0144 -0.0837 -0.0786
# 13 0.0029 0.0028 0.0039 0.0121 -0.0106 0.0065 -0.0845 -0.0297
# 14 0.0024 0.0042 0.0074 -0.0040 0.0037 0.0086 -0.0340 -0.0845
# 15 0.0047 0.0062 0.0036 -0.0253 -0.0087 -0.0370 -0.0158 0.0203
# 16 0.0238 0.0110 0.0057 -0.2055 0.0723 0.0523 -0.0207 0.0204
# 17 0.0226 -0.0479 -0.0367 0.0790 -0.1055 -0.0271 -0.0078 0.0036
# 18 0.0100 -0.0318 -0.0101 0.0688 -0.0346 -0.1015 0.0286 -0.0276
# 19 -0.0080 -0.0075 -0.0162 -0.1614 0.0419 -0.1164 0.0138 -0.0031
# 20 -0.0284 -0.0046 -0.0300 0.0488 -0.0713 0.0607 0.0101 0.0024
# 21 -0.0095 -0.0062 -0.0053 -0.1289 0.0615 -0.1968 -0.0183 0.0033
# 22 -0.0022 -0.0004 0.0015 0.0038 0.0020 -0.0002 -0.0218 -0.0161
# 23 -0.0013 -0.0045 -0.0007 0.0036 0.0072 0.0027 -0.0125 -0.0188
# 24 0.0037 0.0042 0.0033 -0.0048 -0.0059 -0.0066 -0.0321 -0.0378
#
# 9 10 11 12 13 14 15 16
# 1 -0.0202 -0.0044 -0.0046 0.0082 0.0029 0.0024 0.0047 0.0238
# 2 -0.0270 -0.0084 -0.0082 0.0099 0.0028 0.0042 0.0062 0.0110
# 3 0.0009 0.0050 0.0046 0.0016 0.0039 0.0074 0.0036 0.0057
# 4 0.0354 -0.0085 -0.0295 0.0058 0.0121 -0.0040 -0.0253 -0.2055
# 5 0.0619 -0.0305 -0.0153 0.0073 -0.0106 0.0037 -0.0087 0.0723
# 6 -0.1398 -0.0065 -0.0094 0.0144 0.0065 0.0086 -0.0370 0.0523
# 7 0.0984 -0.4061 -0.3427 -0.0837 -0.0845 -0.0340 -0.0158 -0.0207
# 8 0.0569 -0.3421 -0.4265 -0.0786 -0.0297 -0.0845 0.0203 0.0204
# 9 0.5683 -0.0722 -0.0681 -0.1308 -0.0539 -0.0236 -0.2885 0.0114
# 10 -0.0722 0.4354 0.4126 0.1207 -0.0232 -0.0342 -0.0454 0.0017
# 11 -0.0681 0.4126 0.4529 0.1127 -0.0311 -0.0135 -0.0449 -0.0051
# 12 -0.1308 0.1207 0.1127 0.1325 -0.0549 -0.0553 -0.0155 0.0018
# 13 -0.0539 -0.0232 -0.0311 -0.0549 0.3026 0.3050 0.0745 0.0020
# 14 -0.0236 -0.0342 -0.0135 -0.0553 0.3050 0.3772 0.0243 -0.0033
# 15 -0.2885 -0.0454 -0.0449 -0.0155 0.0745 0.0243 0.3922 0.0077
# 16 0.0114 0.0017 -0.0051 0.0018 0.0020 -0.0033 0.0077 0.2260
# 17 -0.0020 0.0027 0.0032 0.0004 0.0014 0.0016 -0.0009 -0.1186
# 18 -0.0104 0.0010 0.0084 -0.0002 -0.0024 0.0044 -0.0023 -0.0976
# 19 0.0088 -0.0009 0.0011 0.0000 -0.0018 -0.0002 0.0017 -0.0260
# 20 0.0126 -0.0005 0.0006 -0.0016 -0.0011 -0.0012 0.0037 0.0235
# 21 -0.0135 0.0035 0.0003 0.0022 0.0023 0.0014 -0.0037 0.0186
# 22 -0.0064 0.0076 0.0009 -0.0022 -0.2079 -0.2295 -0.0018 -0.0014
# 23 -0.0097 0.0018 0.0083 0.0011 -0.2349 -0.2857 0.0032 0.0006
# 24 0.0043 -0.0030 -0.0007 -0.0100 0.0270 0.0362 -0.0472 0.0011
#
# 17 18 19 20 21 22 23 24
# 1 0.0226 0.0100 -0.0080 -0.0284 -0.0095 -0.0022 -0.0013 0.0037
# 2 -0.0479 -0.0318 -0.0075 -0.0046 -0.0062 -0.0004 -0.0045 0.0042
# 3 -0.0367 -0.0101 -0.0162 -0.0300 -0.0053 0.0015 -0.0007 0.0033
# 4 0.0790 0.0688 -0.1614 0.0488 -0.1289 0.0038 0.0036 -0.0048
# 5 -0.1055 -0.0346 0.0419 -0.0713 0.0615 0.0020 0.0072 -0.0059
# 6 -0.0271 -0.1015 -0.1164 0.0607 -0.1968 -0.0002 0.0027 -0.0066
# 7 -0.0078 0.0286 0.0138 0.0101 -0.0183 -0.0218 -0.0125 -0.0321
# 8 0.0036 -0.0276 -0.0031 0.0024 0.0033 -0.0161 -0.0188 -0.0378
# 9 -0.0020 -0.0104 0.0088 0.0126 -0.0135 -0.0064 -0.0097 0.0043
# 10 0.0027 0.0010 -0.0009 -0.0005 0.0035 0.0076 0.0018 -0.0030
# 11 0.0032 0.0084 0.0011 0.0006 0.0003 0.0009 0.0083 -0.0007
# 12 0.0004 -0.0002 0.0000 -0.0016 0.0022 -0.0022 0.0011 -0.0100
# 13 0.0014 -0.0024 -0.0018 -0.0011 0.0023 -0.2079 -0.2349 0.0270
# 14 0.0016 0.0044 -0.0002 -0.0012 0.0014 -0.2295 -0.2857 0.0362
# 15 -0.0009 -0.0023 0.0017 0.0037 -0.0037 -0.0018 0.0032 -0.0472
# 16 -0.1186 -0.0976 -0.0260 0.0235 0.0186 -0.0014 0.0006 0.0011
# 17 0.1526 0.0754 0.0204 -0.0068 -0.0100 0.0001 -0.0013 0.0001
# 18 0.0754 0.1088 -0.0094 0.0055 0.0149 0.0005 -0.0006 -0.0002
# 19 0.0204 -0.0094 0.1849 -0.0517 0.1318 -0.0003 -0.0008 -0.0002
# 20 -0.0068 0.0055 -0.0517 0.0819 -0.0508 -0.0004 -0.0009 0.0001
# 21 -0.0100 0.0149 0.1318 -0.0508 0.2011 -0.0000 0.0003 0.0005
# 22 0.0001 0.0005 -0.0003 -0.0004 -0.0000 0.2222 0.2436 0.0084
# 23 -0.0013 -0.0006 -0.0008 -0.0009 0.0003 0.2436 0.2957 0.0038
# 24 0.0001 -0.0002 -0.0002 0.0001 0.0005 0.0084 0.0038 0.0559
#
#
# finite difference derivative dipole; delta = 1.00000000000000002E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = -0.3954 [ -1.8993]
# d_dipole_x/ = -0.2198 [ -1.0560]
# d_dipole_x/ = 0.0030 [ 0.0144]
# d_dipole_x/ = 1.0336 [ 4.9644]
# d_dipole_x/ = -0.0299 [ -0.1437]
# d_dipole_x/ = -0.1887 [ -0.9064]
# d_dipole_x/ = 0.8962 [ 4.3044]
# d_dipole_x/ = 0.5587 [ 2.6836]
# d_dipole_x/ = 0.4266 [ 2.0491]
# d_dipole_x/ = -0.7317 [ -3.5146]
# d_dipole_x/ = -0.3946 [ -1.8952]
# d_dipole_x/ = 0.0006 [ 0.0031]
# d_dipole_x/ = -0.4908 [ -2.3576]
# d_dipole_x/ = -0.1145 [ -0.5501]
# d_dipole_x/ = -0.3949 [ -1.8969]
# d_dipole_x/ = -0.5859 [ -2.8144]
# d_dipole_x/ = 0.1832 [ 0.8797]
# d_dipole_x/ = 0.2093 [ 1.0052]
# d_dipole_x/ = -0.0199 [ -0.0957]
# d_dipole_x/ = 0.0146 [ 0.0701]
# d_dipole_x/ = -0.0391 [ -0.1880]
# d_dipole_x/ = 0.3498 [ 1.6800]
# d_dipole_x/ = 0.0217 [ 0.1041]
# d_dipole_x/ = 0.0297 [ 0.1427]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = -0.2959 [ -1.4211]
# d_dipole_y/ = -0.8034 [ -3.8588]
# d_dipole_y/ = -0.1218 [ -0.5852]
# d_dipole_y/ = 0.0011 [ 0.0055]
# d_dipole_y/ = 1.2830 [ 6.1625]
# d_dipole_y/ = 0.2063 [ 0.9908]
# d_dipole_y/ = 0.6105 [ 2.9322]
# d_dipole_y/ = 0.8085 [ 3.8835]
# d_dipole_y/ = 0.2971 [ 1.4271]
# d_dipole_y/ = -0.3675 [ -1.7653]
# d_dipole_y/ = -0.7250 [ -3.4823]
# d_dipole_y/ = 0.0313 [ 0.1503]
# d_dipole_y/ = -0.1321 [ -0.6345]
# d_dipole_y/ = -0.4180 [ -2.0078]
# d_dipole_y/ = -0.3306 [ -1.5878]
# d_dipole_y/ = 0.2123 [ 1.0197]
# d_dipole_y/ = -0.4246 [ -2.0396]
# d_dipole_y/ = -0.0825 [ -0.3960]
# d_dipole_y/ = -0.0184 [ -0.0883]
# d_dipole_y/ = 0.0318 [ 0.1528]
# d_dipole_y/ = 0.0254 [ 0.1222]
# d_dipole_y/ = 0.0181 [ 0.0870]
# d_dipole_y/ = 0.3474 [ 1.6685]
# d_dipole_y/ = 0.0303 [ 0.1457]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = -0.0424 [ -0.2039]
# d_dipole_z/ = -0.1228 [ -0.5896]
# d_dipole_z/ = -0.3837 [ -1.8428]
# d_dipole_z/ = -0.1807 [ -0.8679]
# d_dipole_z/ = 0.3143 [ 1.5098]
# d_dipole_z/ = 0.7589 [ 3.6454]
# d_dipole_z/ = 0.3168 [ 1.5216]
# d_dipole_z/ = 0.2268 [ 1.0895]
# d_dipole_z/ = 1.4030 [ 6.7391]
# d_dipole_z/ = -0.1803 [ -0.8662]
# d_dipole_z/ = -0.1630 [ -0.7828]
# d_dipole_z/ = -0.5358 [ -2.5736]
# d_dipole_z/ = -0.2523 [ -1.2120]
# d_dipole_z/ = -0.1572 [ -0.7550]
# d_dipole_z/ = -1.1358 [ -5.4557]
# d_dipole_z/ = 0.2857 [ 1.3724]
# d_dipole_z/ = -0.1360 [ -0.6531]
# d_dipole_z/ = -0.4084 [ -1.9615]
# d_dipole_z/ = -0.0182 [ -0.0874]
# d_dipole_z/ = 0.0245 [ 0.1177]
# d_dipole_z/ = -0.0008 [ -0.0039]
# d_dipole_z/ = 0.0548 [ 0.2634]
# d_dipole_z/ = 0.0408 [ 0.1959]
# d_dipole_z/ = 0.3792 [ 1.8214]
#
#
# triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-103708.hess
# derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-103708.fd_ddipole
#
# Deleting state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-103708.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
# --------------------------------------------------------------------------
# F 1 -1.1997485D+00 -2.9588210D+00 3.2617936D-01 1.8998400D+01
# C 2 -1.0785359D-01 -8.0921086D-01 1.2942769D+00 1.2000000D+01
# C 3 1.1189890D+00 7.4777339D-01 -8.3588692D-01 1.2000000D+01
# O 4 2.6680982D+00 2.3191944D+00 -3.6459733D-01 1.5994910D+01
# O 5 3.1723522D-01 2.3230787D-01 -3.1812140D+00 1.5994910D+01
# F 6 -1.9743566D+00 5.7977139D-01 2.3762088D+00 1.8998400D+01
# H 7 1.2636303D+00 -1.3447884D+00 2.7270368D+00 1.0078250D+00
# H 8 -8.6892537D-01 -1.1594167D+00 -3.1535149D+00 1.0078250D+00
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 5.93694D+00
# 2 5.14188D+00 1.32487D+01
# 3 1.93340D+00 4.33732D+00 5.26770D+00
# 4 -7.85196D+00 -5.15824D+00 -2.73159D+00 4.68151D+01
# 5 -4.39974D+00 -1.05545D+01 -2.21621D+00 -9.57499D-01 3.53584D+01
# 6 -2.17458D+00 -2.44644D+00 -6.19863D+00 7.38152D+00 -4.22377D+00 4.66100D+01
# 7 -4.03791D-01 -1.23372D+00 2.49183D-01 -7.04212D+00 4.39790D-01 7.71699D-01 5.06935D+01
# 8 -1.36843D+00 -1.84949D+00 5.12121D-01 -5.65807D-01 -7.25578D+00 3.89817D+00 3.30416D+01 5.28970D+01
# 9 -1.34024D+00 -1.78745D+00 5.96073D-02 2.95266D+00 5.15690D+00 -1.16525D+01 8.20058D+00 4.74540D+00 4.73544D+01
# 10 -2.54638D-01 -4.80663D-01 2.89484D-01 -6.12784D-01 -2.20471D+00 -4.71368D-01 -2.93104D+01 -2.46922D+01 -5.21400D+00 2.72195D+01
# 11 -2.63414D-01 -4.72129D-01 2.61949D-01 -2.12872D+00 -1.10130D+00 -6.79759D-01 -2.47360D+01 -3.07839D+01 -4.91300D+00 2.57935D+01
# 12 4.68420D-01 5.68285D-01 8.95280D-02 4.15137D-01 5.29435D-01 1.04209D+00 -6.04245D+00 -5.67228D+00 -9.43909D+00 7.54336D+00
# 13 1.64974D-01 1.58107D-01 2.22546D-01 8.73470D-01 -7.64499D-01 4.72322D-01 -6.10195D+00 -2.14050D+00 -3.88840D+00 -1.45333D+00
# 14 1.36090D-01 2.41544D-01 4.22028D-01 -2.86081D-01 2.65073D-01 6.23130D-01 -2.45711D+00 -6.09693D+00 -1.70234D+00 -2.13913D+00
# 15 2.71834D-01 3.55156D-01 2.05868D-01 -1.82300D+00 -6.30446D-01 -2.67401D+00 -1.13773D+00 1.46370D+00 -2.08269D+01 -2.83939D+00
# 16 1.25194D+00 5.78353D-01 2.98422D-01 -1.36090D+01 4.79149D+00 3.46577D+00 -1.36905D+00 1.35332D+00 7.55131D-01 9.66432D-02
# 17 1.19015D+00 -2.52337D+00 -1.93111D+00 5.23322D+00 -6.98990D+00 -1.79322D+00 -5.13890D-01 2.41231D-01 -1.33095D-01 1.54060D-01
# 18 5.26110D-01 -1.67250D+00 -5.30779D-01 4.55672D+00 -2.28909D+00 -6.72059D+00 1.89538D+00 -1.82822D+00 -6.88029D-01 5.89008D-02
# 19 -1.82548D+00 -1.70527D+00 -3.70967D+00 -4.64116D+01 1.20595D+01 -3.34795D+01 3.95873D+00 -8.80917D-01 2.53413D+00 -2.20909D-01
# 20 -6.49200D+00 -1.05189D+00 -6.85847D+00 1.40287D+01 -2.05116D+01 1.74681D+01 2.89813D+00 6.80719D-01 3.61243D+00 -1.33354D-01
# 21 -2.17967D+00 -1.42219D+00 -1.20830D+00 -3.70754D+01 1.76803D+01 -5.65955D+01 -5.25348D+00 9.44610D-01 -3.87359D+00 8.72581D-01
# 22 -5.02061D-01 -9.19767D-02 3.32093D-01 1.09686D+00 5.72191D-01 -4.75447D-02 -6.25777D+00 -4.64011D+00 -1.82714D+00 1.89089D+00
# 23 -3.05591D-01 -1.01953D+00 -1.52935D-01 1.02303D+00 2.06303D+00 7.77854D-01 -3.58974D+00 -5.39953D+00 -2.79844D+00 4.37739D-01
# 24 8.45056D-01 9.63742D-01 7.63872D-01 -1.38453D+00 -1.70532D+00 -1.90980D+00 -9.23662D+00 -1.08659D+01 1.24526D+00 -7.45075D-01
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 2.83125D+01
# 12 7.04416D+00 8.28193D+00
# 13 -1.94487D+00 -3.43290D+00 1.89175D+01
# 14 -8.44717D-01 -3.46023D+00 1.90713D+01 2.35849D+01
# 15 -2.80560D+00 -9.69880D-01 4.66080D+00 1.52025D+00 2.45200D+01
# 16 -2.90027D-01 1.04212D-01 1.14632D-01 -1.88819D-01 4.44518D-01 1.18969D+01
# 17 1.85572D-01 2.24155D-02 8.16976D-02 9.37170D-02 -5.06807D-02 -6.24374D+00 8.03314D+00
# 18 4.83616D-01 -1.39522D-02 -1.38909D-01 2.52094D-01 -1.32431D-01 -5.13845D+00 3.96637D+00 5.72524D+00
# 19 2.74745D-01 8.52889D-03 -4.37581D-01 -4.32466D-02 4.33442D-01 -5.93331D+00 4.67263D+00 -2.14566D+00 1.83446D+02
# 20 1.59757D-01 -4.00227D-01 -2.79714D-01 -2.97530D-01 9.18380D-01 5.37163D+00 -1.54575D+00 1.26550D+00 -5.12810D+01 8.12840D+01
# 21 6.45038D-02 5.46692D-01 5.67150D-01 3.51047D-01 -9.25871D-01 4.25433D+00 -2.27558D+00 3.41448D+00 1.30800D+02 -5.04300D+01
# 22 2.15385D-01 -5.44398D-01 -5.17892D+01 -5.71587D+01 -4.37165D-01 -3.30901D-01 2.72546D-02 1.22756D-01 -2.91473D-01 -4.46050D-01
# 23 2.06663D+00 2.63197D-01 -5.84952D+01 -7.11559D+01 7.87108D-01 1.37268D-01 -2.97477D-01 -1.39291D-01 -8.39605D-01 -9.39654D-01
# 24 -1.66876D-01 -2.49677D+00 6.72301D+00 9.02225D+00 -1.17605D+01 2.42846D-01 2.97331D-02 -4.75523D-02 -1.90139D-01 1.33818D-01
#
#
# 21 22 23 24
# ----- ----- ----- ----- -----
# 21 1.99516D+02
# 22 -2.15376D-02 2.20502D+02
# 23 2.60900D-01 2.41666D+02 2.93409D+02
# 24 4.86106D-01 8.36366D+00 3.72454D+00 5.54949D+01
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -87.70 -36.92 -35.48 15.18 31.75 39.97
#
# 1 0.00125 0.00099 0.05396 -0.03980 0.10050 0.09713
# 2 -0.02208 -0.04604 -0.04951 0.02422 -0.07459 0.04696
# 3 -0.02415 -0.13232 0.06878 0.02546 0.04388 -0.01995
# 4 0.01885 0.01393 0.08218 -0.00388 -0.00737 0.08191
# 5 -0.01255 -0.08570 -0.05568 0.01739 -0.00644 0.05662
# 6 -0.06886 -0.06295 0.04830 0.00066 0.01426 -0.02354
# 7 -0.03284 0.04006 0.03131 0.07546 -0.00360 0.05691
# 8 -0.03000 -0.02744 -0.05172 -0.05864 -0.02253 0.07164
# 9 -0.11014 -0.00603 0.02455 -0.00973 0.00519 -0.02804
# 10 -0.02469 0.03360 0.02930 0.11478 -0.05914 0.01545
# 11 -0.02182 -0.03996 -0.04035 -0.09603 0.03356 0.11134
# 12 -0.15729 0.05565 -0.00638 -0.01463 0.00121 -0.02446
# 13 -0.07494 0.06886 -0.00942 0.09405 0.06240 0.08644
# 14 -0.04872 0.03447 -0.06082 -0.07648 -0.09986 0.03590
# 15 -0.08812 -0.02991 0.04111 -0.01244 -0.00015 -0.03034
# 16 0.04054 0.02063 0.10990 0.01050 -0.09086 0.07628
# 17 -0.00755 -0.10135 -0.05392 0.08716 -0.04475 0.03850
# 18 -0.03722 -0.03057 0.09515 -0.06394 -0.08059 -0.01119
# 19 0.05439 0.00070 0.11413 -0.04394 -0.02882 0.09407
# 20 0.00398 -0.14047 -0.06238 0.01354 0.08556 0.06700
# 21 -0.09654 -0.07081 0.01549 0.03746 0.06906 -0.03112
# 22 -0.07281 0.06520 -0.00236 0.05583 0.10220 0.11276
# 23 -0.05010 0.03666 -0.06632 -0.04379 -0.13369 0.01350
# 24 -0.05714 -0.08015 0.06623 -0.00528 0.00513 -0.02714
#
# 7 8 9 10 11 12
#
# Frequency 57.14 255.09 295.45 431.25 565.54 584.14
#
# 1 -0.10503 0.03376 -0.00780 -0.10316 0.01684 -0.00550
# 2 0.02563 0.07227 -0.02529 -0.01234 -0.12771 0.03488
# 3 -0.02398 -0.08154 0.09519 0.06533 -0.04762 0.01021
# 4 -0.02439 -0.02845 -0.03955 0.02461 -0.08588 0.01031
# 5 -0.02047 0.06070 0.02998 -0.04697 -0.04318 0.01793
# 6 -0.00884 0.02796 -0.01849 0.01358 0.03119 0.00860
# 7 -0.02228 0.00163 -0.03382 0.08245 0.01060 0.02235
# 8 -0.01286 0.03545 0.02384 0.03267 0.00413 -0.02825
# 9 -0.00459 0.00674 -0.05731 0.01105 0.02989 -0.01660
# 10 -0.10895 0.07430 0.01703 0.05431 0.01942 0.00279
# 11 0.06571 -0.00963 -0.04292 0.09833 0.02859 -0.01937
# 12 0.01570 -0.07924 -0.00216 -0.09218 -0.08270 0.01272
# 13 0.09160 0.01349 0.09125 0.01648 0.02602 -0.05361
# 14 -0.10917 -0.07409 0.06517 0.03415 0.04705 0.04444
# 15 -0.02184 0.02727 -0.11589 0.04244 0.02408 -0.01579
# 16 0.04217 -0.07968 -0.03707 -0.02184 -0.00571 -0.00975
# 17 0.01060 -0.06395 -0.04339 -0.08344 0.09712 -0.01952
# 18 0.06040 0.09436 0.08237 -0.04401 0.05967 0.00219
# 19 -0.00942 -0.02356 0.04946 -0.01009 -0.14889 0.00565
# 20 -0.08897 0.03502 0.10764 -0.08307 -0.09836 0.02411
# 21 -0.04797 0.01424 -0.07334 0.03571 0.06538 0.01617
# 22 0.12365 -0.01380 0.02171 0.02801 0.17063 0.69110
# 23 -0.13671 -0.04896 0.12248 0.02493 -0.07638 -0.59452
# 24 -0.02368 0.09429 -0.21103 0.06744 -0.06116 -0.10721
#
# 13 14 15 16 17 18
#
# Frequency 641.81 764.44 903.06 1051.55 1103.18 1229.44
#
# 1 -0.02476 0.00170 -0.00288 -0.05627 -0.03073 -0.02026
# 2 -0.08065 -0.01925 0.00656 -0.08177 -0.02473 -0.02522
# 3 0.01317 -0.00698 -0.01222 -0.05071 -0.01927 -0.01167
# 4 -0.02858 -0.00761 0.02961 0.04889 0.19943 0.05379
# 5 0.05033 0.00754 -0.08858 0.17874 -0.05345 0.03848
# 6 -0.11205 -0.00007 0.14873 0.12773 -0.01484 -0.03351
# 7 -0.03097 0.17792 -0.05568 -0.00284 -0.02560 0.00212
# 8 0.13884 -0.07653 0.11205 -0.01699 0.01637 -0.02445
# 9 -0.03664 -0.08102 0.00532 -0.02623 -0.05032 0.14298
# 10 0.07921 0.00472 0.05147 -0.02108 -0.01663 0.04434
# 11 0.01929 0.06567 0.01411 -0.01748 -0.02629 0.04708
# 12 0.06824 0.06687 0.03018 0.00082 -0.00199 0.00674
# 13 -0.03684 -0.06845 -0.02807 0.01193 0.02187 -0.04491
# 14 -0.06444 -0.02167 -0.03798 0.01519 0.01247 -0.04449
# 15 0.01777 -0.07517 -0.12094 -0.00318 0.02844 -0.03593
# 16 0.01903 -0.04549 0.00350 0.03300 -0.09974 -0.01819
# 17 0.00218 0.02035 0.00901 -0.03311 0.06066 0.00858
# 18 0.00368 0.05264 -0.02289 -0.02302 0.03625 0.00649
# 19 0.06160 -0.08231 -0.08488 0.05889 0.26508 0.15360
# 20 0.06094 0.00492 -0.18212 0.21538 0.00003 0.11021
# 21 -0.19794 0.06615 0.22886 0.13434 -0.05581 -0.10137
# 22 0.06703 -0.14092 -0.00776 -0.00832 0.03851 -0.08038
# 23 -0.15362 0.04056 -0.05339 0.02500 -0.00579 -0.00347
# 24 0.23393 0.12293 0.00372 0.07376 0.09837 -0.66481
#
# 19 20 21 22 23 24
#
# Frequency 1344.85 1352.13 1383.23 1866.71 3127.05 3745.99
#
# 1 0.00283 -0.01161 0.01097 0.00206 0.00037 0.00026
# 2 -0.00256 0.01052 0.00667 0.00308 -0.00072 0.00039
# 3 0.00996 -0.01842 -0.00530 0.00072 0.00011 0.00001
# 4 0.03976 -0.03211 -0.07641 0.01105 -0.05306 -0.00093
# 5 0.03458 -0.10487 -0.01850 0.00560 0.02231 -0.00116
# 6 -0.02068 0.00976 0.11308 -0.00643 -0.05849 -0.00026
# 7 -0.01195 -0.00434 0.01047 -0.15812 -0.00086 0.00372
# 8 0.03341 0.01532 -0.00299 -0.16074 -0.00148 0.00389
# 9 -0.12859 -0.06417 -0.10524 -0.04103 0.00016 0.00149
# 10 0.00389 0.01589 0.01580 0.09924 0.00059 -0.00150
# 11 -0.00333 0.01315 0.01872 0.10162 0.00067 -0.00151
# 12 0.02250 0.01135 0.01965 0.02624 0.00021 -0.00061
# 13 -0.00208 -0.00120 -0.00312 0.01280 -0.00018 0.03863
# 14 -0.01838 -0.00876 -0.00826 0.01428 0.00006 0.04500
# 15 0.08207 0.03984 0.05276 -0.00264 0.00013 0.00038
# 16 0.00288 0.01892 -0.00433 -0.00073 -0.00007 0.00005
# 17 -0.00815 -0.00011 0.00642 0.00029 0.00044 0.00011
# 18 0.00791 0.00515 -0.02072 0.00140 0.00063 0.00002
# 19 -0.42972 0.06670 0.48707 -0.05607 0.62821 0.00262
# 20 -0.29205 0.80043 -0.17596 -0.03154 -0.25562 0.00174
# 21 0.29523 0.26425 -0.46848 0.03182 0.67229 0.00070
# 22 -0.04741 -0.00835 -0.02414 0.00885 0.00136 -0.63049
# 23 0.02476 0.00354 0.01335 -0.01338 0.00143 -0.73366
# 24 -0.50668 -0.16521 -0.26592 0.14758 0.00244 -0.01178
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -87.701 || 0.051 0.079 0.006
# 2 -36.921 || -0.030 0.047 0.181
# 3 -35.482 || 0.040 -0.079 0.014
# 4 15.185 || -0.133 0.079 0.074
# 5 31.752 || 0.117 -0.007 0.104
# 6 39.975 || 0.130 -0.044 -0.026
# 7 57.140 || -0.211 0.273 0.092
# 8 255.089 || -0.237 0.214 0.356
# 9 295.454 || 0.165 -0.442 0.592
# 10 431.250 || 0.268 -0.122 0.174
# 11 565.539 || -0.057 -0.288 0.211
# 12 584.138 || 1.254 -0.961 -0.132
# 13 641.813 || 0.141 0.638 -0.251
# 14 764.443 || 0.527 0.191 -0.012
# 15 903.062 || 0.114 -0.070 1.088
# 16 1051.551 || 0.097 1.813 0.937
# 17 1103.181 || 1.356 -0.501 -0.845
# 18 1229.439 || -0.394 -0.229 0.215
# 19 1344.848 || 0.356 -0.029 2.348
# 20 1352.130 || -0.486 -0.665 -0.949
# 21 1383.227 || -0.916 -0.482 -1.118
# 22 1866.708 || -1.682 -1.689 -0.700
# 23 3127.050 || -0.424 0.059 -0.221
# 24 3745.986 || 1.222 1.370 0.392
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -87.701 || 0.000390 0.009 0.380 0.066
# 2 -36.921 || 0.001549 0.036 1.510 0.264
# 3 -35.482 || 0.000344 0.008 0.336 0.059
# 4 15.185 || 0.001268 0.029 1.236 0.216
# 5 31.752 || 0.001058 0.024 1.031 0.180
# 6 39.975 || 0.000849 0.020 0.827 0.144
# 7 57.140 || 0.005522 0.127 5.383 0.940
# 8 255.089 || 0.009891 0.228 9.642 1.684
# 9 295.454 || 0.024821 0.573 24.197 4.226
# 10 431.250 || 0.005057 0.117 4.930 0.861
# 11 565.539 || 0.005665 0.131 5.522 0.965
# 12 584.138 || 0.108927 2.513 106.187 18.547
# 13 641.813 || 0.021258 0.490 20.723 3.620
# 14 764.443 || 0.013642 0.315 13.299 2.323
# 15 903.062 || 0.052034 1.200 50.726 8.860
# 16 1051.551 || 0.180925 4.174 176.375 30.806
# 17 1103.181 || 0.121515 2.803 118.459 20.690
# 18 1229.439 || 0.010991 0.254 10.715 1.871
# 19 1344.848 || 0.244537 5.642 238.387 41.637
# 20 1352.130 || 0.068386 1.578 66.666 11.644
# 21 1383.227 || 0.100621 2.321 98.091 17.133
# 22 1866.708 || 0.267531 6.172 260.802 45.553
# 23 3127.050 || 0.010086 0.233 9.832 1.717
# 24 3745.986 || 0.152657 3.522 148.818 25.993
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:8.9638D-33
# (should be close to zero!)
#
# --------------------------------------------------------
# MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
# --------------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 5.93664D+00
# 2 5.15543D+00 1.31948D+01
# 3 1.93616D+00 4.32300D+00 5.24025D+00
# 4 -7.83802D+00 -5.13980D+00 -2.68554D+00 4.68713D+01
# 5 -4.42865D+00 -1.05553D+01 -2.18693D+00 -9.95085D-01 3.54683D+01
# 6 -2.20043D+00 -2.40492D+00 -6.18634D+00 7.38065D+00 -4.12152D+00 4.66327D+01
# 7 -4.29063D-01 -1.19381D+00 2.46692D-01 -7.08650D+00 4.34498D-01 8.50070D-01 5.08095D+01
# 8 -1.39005D+00 -1.84111D+00 4.84663D-01 -6.15278D-01 -7.22527D+00 4.00444D+00 3.31359D+01 5.30016D+01
# 9 -1.37242D+00 -1.81816D+00 6.70251D-02 2.90972D+00 5.13422D+00 -1.15774D+01 8.35731D+00 4.88901D+00 4.75952D+01
# 10 -2.56528D-01 -4.87215D-01 2.88749D-01 -6.06878D-01 -2.22717D+00 -4.94737D-01 -2.92829D+01 -2.46624D+01 -5.26373D+00 2.71814D+01
# 11 -2.74123D-01 -5.01246D-01 2.51041D-01 -2.14413D+00 -1.08122D+00 -6.70561D-01 -2.47401D+01 -3.07766D+01 -4.96821D+00 2.57733D+01
# 12 4.79639D-01 5.71839D-01 9.20618D-02 4.16432D-01 5.49685D-01 1.07060D+00 -5.77955D+00 -5.42865D+00 -9.23430D+00 7.52708D+00
# 13 1.55313D-01 1.25242D-01 2.19781D-01 8.41825D-01 -7.84847D-01 4.60120D-01 -6.00558D+00 -2.05355D+00 -3.90299D+00 -1.51503D+00
# 14 1.20698D-01 2.13322D-01 4.20583D-01 -3.19950D-01 2.53553D-01 6.04299D-01 -2.39319D+00 -6.01658D+00 -1.72338D+00 -2.18080D+00
# 15 2.79704D-01 3.17723D-01 2.14888D-01 -1.79451D+00 -6.35701D-01 -2.68727D+00 -1.06300D+00 1.52713D+00 -2.07888D+01 -2.89478D+00
# 16 1.26589D+00 5.98718D-01 2.98475D-01 -1.35722D+01 4.76020D+00 3.43592D+00 -1.42700D+00 1.30916D+00 7.01614D-01 9.42149D-02
# 17 1.18404D+00 -2.55439D+00 -1.94704D+00 5.23333D+00 -6.93232D+00 -1.71623D+00 -4.99573D-01 2.38407D-01 -1.68120D-01 1.55601D-01
# 18 5.25399D-01 -1.65566D+00 -5.32808D-01 4.59140D+00 -2.27913D+00 -6.73686D+00 1.92438D+00 -1.78808D+00 -6.36210D-01 4.86754D-02
# 19 -1.80284D+00 -1.54820D+00 -3.65246D+00 -4.62530D+01 1.19592D+01 -3.36062D+01 3.58049D+00 -1.15924D+00 2.28678D+00 -1.87258D-01
# 20 -6.53249D+00 -1.17110D+00 -6.95824D+00 1.40106D+01 -2.02627D+01 1.77398D+01 2.80834D+00 5.30428D-01 3.39433D+00 -9.57936D-02
# 21 -2.20257D+00 -1.50445D+00 -1.25550D+00 -3.70234D+01 1.78344D+01 -5.65070D+01 -4.83218D+00 1.27639D+00 -3.60175D+00 7.61802D-01
# 22 -5.38990D-01 -1.37983D-01 3.39893D-01 9.92346D-01 5.35006D-01 -2.12851D-02 -5.81098D+00 -4.27523D+00 -1.73420D+00 1.78077D+00
# 23 -3.02621D-01 -1.10480D+00 -1.59342D-01 9.56493D-01 2.03095D+00 8.21263D-01 -3.20141D+00 -4.95190D+00 -2.69877D+00 3.33351D-01
# 24 8.18576D-01 9.51915D-01 7.09551D-01 -1.26964D+00 -1.59559D+00 -1.90567D+00 -9.10596D+00 -1.07623D+01 1.39519D+00 -8.10666D-01
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 2.82933D+01
# 12 7.01461D+00 8.41738D+00
# 13 -1.98374D+00 -3.44353D+00 1.88316D+01
# 14 -8.86726D-01 -3.47613D+00 1.90100D+01 2.35006D+01
# 15 -2.84821D+00 -1.00357D+00 4.57781D+00 1.43521D+00 2.44681D+01
# 16 -2.81576D-01 1.17539D-01 1.18799D-01 -1.96270D-01 4.57295D-01 1.18900D+01
# 17 1.83707D-01 4.27969D-02 7.42490D-02 1.02997D-01 -6.61424D-02 -6.25029D+00 8.03546D+00
# 18 4.72931D-01 1.35316D-02 -1.48930D-01 2.30345D-01 -1.29617D-01 -5.14609D+00 3.97735D+00 5.72422D+00
# 19 3.22886D-01 3.81725D-02 -4.01172D-01 -6.46961D-02 5.77655D-01 -5.93221D+00 4.70048D+00 -2.15506D+00 1.83418D+02
# 20 1.63996D-01 -3.62870D-01 -2.47522D-01 -2.45226D-01 9.12557D-01 5.36465D+00 -1.55777D+00 1.26939D+00 -5.12169D+01 8.11308D+01
# 21 -4.75538D-02 6.26680D-01 4.10741D-01 2.33362D-01 -1.05237D+00 4.26797D+00 -2.26224D+00 3.42981D+00 1.31003D+02 -5.04548D+01
# 22 8.41781D-02 -3.92922D-01 -5.19565D+01 -5.72892D+01 -6.22165D-01 -2.79636D-01 4.58659D-02 1.32862D-01 -2.43144D-01 -3.80946D-01
# 23 1.96152D+00 4.33148D-01 -5.86535D+01 -7.13314D+01 5.48286D-01 1.33677D-01 -2.83695D-01 -1.16908D-01 -7.64686D-01 -8.70272D-01
# 24 -2.36577D-01 -2.45043D+00 6.64298D+00 8.93266D+00 -1.17888D+01 2.12105D-01 4.23118D-02 -6.55029D-02 -1.69971D-01 3.86672D-02
#
#
# 21 22 23 24
# ----- ----- ----- ----- -----
# 21 1.99300D+02
# 22 -2.13665D-01 2.20315D+02
# 23 1.24419D-01 2.41581D+02 2.93334D+02
# 24 3.68595D-01 8.26252D+00 3.64374D+00 5.53230D+01
#
# center of mass
# --------------
# x = -0.00022251 y = -0.07966622 z = -0.00315636
#
# moments of inertia (a.u.)
# ------------------
# 596.032856526525 -156.236317376383 134.931701580116
# -156.236317376383 553.705116521355 37.611644981769
# 134.931701580116 37.611644981769 511.152613353480
#
# Rotational Constants
# --------------------
# A= 0.180687 cm-1 ( 0.259962 K)
# B= 0.106173 cm-1 ( 0.152756 K)
# C= 0.079136 cm-1 ( 0.113857 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 29.575 kcal/mol ( 0.047131 au)
# Thermal correction to Energy = 33.064 kcal/mol ( 0.052691 au)
# Thermal correction to Enthalpy = 33.656 kcal/mol ( 0.053634 au)
#
# Total Entropy = 76.562 cal/mol-K
# - Translational = 39.579 cal/mol-K (mol. weight = 96.0023)
# - Rotational = 26.454 cal/mol-K (symmetry # = 1)
# - Vibrational = 10.529 cal/mol-K
#
# Cv (constant volume heat capacity) = 18.259 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 12.300 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 0.01369 0.06680 0.07315 -0.13134 -0.00660 -0.01981
# 2 -0.02126 -0.09951 -0.03518 -0.01505 -0.00564 -0.03735
# 3 0.03701 -0.04277 0.02023 -0.04667 -0.09449 0.10360
# 4 -0.04777 0.00894 0.09078 -0.05736 -0.01250 -0.01676
# 5 0.01702 -0.08588 -0.03377 -0.06886 -0.00057 -0.00600
# 6 0.02133 -0.00779 -0.00280 -0.01063 -0.09910 0.03054
# 7 0.02248 -0.02893 0.08517 0.00263 -0.01385 -0.06358
# 8 -0.02969 -0.02052 -0.05604 -0.07907 -0.00346 -0.05184
# 9 0.02765 0.01817 -0.02231 0.01646 -0.10199 -0.02993
# 10 -0.01287 -0.07089 0.09653 0.05725 -0.01791 -0.06544
# 11 -0.00053 0.01285 -0.06073 -0.14133 0.00132 -0.03008
# 12 0.04663 0.04482 -0.04401 0.04450 -0.10458 -0.09634
# 13 0.12287 -0.01203 0.06722 -0.01034 -0.01025 -0.10091
# 14 -0.10337 -0.00513 -0.06919 -0.01403 -0.01155 -0.11603
# 15 0.00953 0.00901 -0.01328 0.00660 -0.10144 -0.00306
# 16 -0.10599 -0.02910 0.10514 -0.01058 -0.01678 -0.00688
# 17 0.02789 -0.15174 -0.01589 -0.01962 -0.00194 0.00935
# 18 -0.09305 0.01114 -0.00097 0.00684 -0.10473 0.02788
# 19 -0.10031 0.02096 0.09726 -0.07957 -0.01276 0.01147
# 20 0.07115 -0.07211 -0.03039 -0.13984 0.00638 0.03884
# 21 0.09186 -0.01415 -0.00773 -0.01590 -0.09625 0.02028
# 22 0.13614 0.02450 0.06005 -0.05972 -0.00711 -0.09155
# 23 -0.11486 -0.03672 -0.06272 0.02757 -0.01418 -0.12290
# 24 0.00025 -0.01432 0.00474 -0.01782 -0.09895 0.05254
#
# 7 8 9 10 11 12
#
# P.Frequency 56.62 255.77 298.73 431.08 566.13 583.82
#
# 1 -0.08516 0.03207 -0.00967 -0.10428 0.01610 -0.00665
# 2 0.03096 0.07238 -0.02555 -0.01281 -0.12601 0.03672
# 3 -0.04213 -0.07803 0.09452 0.06422 -0.04778 0.01141
# 4 0.00331 -0.03091 -0.03931 0.02424 -0.08569 0.01224
# 5 -0.02309 0.06199 0.02978 -0.04803 -0.04318 0.01853
# 6 -0.01743 0.02850 -0.02174 0.01368 0.03236 0.00773
# 7 -0.00776 -0.00051 -0.03417 0.08187 0.00968 0.02146
# 8 -0.00020 0.03610 0.02411 0.03134 0.00239 -0.02715
# 9 -0.00975 0.00625 -0.06041 0.01153 0.02974 -0.01697
# 10 -0.09563 0.07361 0.01535 0.05322 0.01823 0.00353
# 11 0.07845 -0.01041 -0.04160 0.09774 0.02766 -0.02021
# 12 0.01388 -0.07973 -0.00527 -0.09174 -0.08374 0.01417
# 13 0.09700 0.01241 0.09023 0.01635 0.02599 -0.05425
# 14 -0.08507 -0.07318 0.06669 0.03336 0.04890 0.04354
# 15 -0.02665 0.02627 -0.11939 0.04339 0.02399 -0.01603
# 16 0.07840 -0.08260 -0.03657 -0.02219 -0.00711 -0.00893
# 17 0.00091 -0.06342 -0.04184 -0.08392 0.09705 -0.02072
# 18 0.07537 0.09546 0.07771 -0.04500 0.05876 0.00081
# 19 0.02717 -0.02438 0.04924 -0.01025 -0.14870 0.00869
# 20 -0.10388 0.03833 0.10708 -0.08370 -0.09868 0.02462
# 21 -0.06968 0.01408 -0.07597 0.03600 0.06714 0.01438
# 22 0.13134 -0.01425 0.02151 0.02675 0.18252 0.68871
# 23 -0.11464 -0.04849 0.12322 0.02525 -0.08460 -0.59383
# 24 -0.03083 0.09221 -0.21426 0.06881 -0.06516 -0.10521
#
# 13 14 15 16 17 18
#
# P.Frequency 639.71 764.42 903.47 1054.19 1104.53 1225.78
#
# 1 -0.02488 0.00210 -0.00290 -0.05618 -0.03021 -0.02008
# 2 -0.08207 -0.01844 0.00673 -0.08160 -0.02388 -0.02520
# 3 0.01235 -0.00707 -0.01237 -0.05030 -0.01854 -0.01152
# 4 -0.02999 -0.00814 0.02983 0.05028 0.19983 0.05231
# 5 0.04953 0.00716 -0.08870 0.18000 -0.05433 0.03849
# 6 -0.11131 0.00079 0.14939 0.12814 -0.01697 -0.03124
# 7 -0.02887 0.17924 -0.05492 -0.00277 -0.02565 0.00301
# 8 0.13912 -0.07732 0.11219 -0.01686 0.01635 -0.02422
# 9 -0.03523 -0.07977 0.00498 -0.02701 -0.04974 0.14399
# 10 0.08003 0.00509 0.05214 -0.02124 -0.01692 0.04389
# 11 0.02057 0.06626 0.01497 -0.01737 -0.02668 0.04678
# 12 0.06933 0.06719 0.03126 0.00110 -0.00240 0.00659
# 13 -0.03582 -0.06692 -0.02740 0.01173 0.02144 -0.04473
# 14 -0.06310 -0.01984 -0.03722 0.01499 0.01191 -0.04418
# 15 0.01816 -0.07406 -0.12016 -0.00319 0.02862 -0.03602
# 16 0.01819 -0.04653 0.00286 0.03137 -0.09956 -0.01844
# 17 0.00349 0.02139 0.00960 -0.03183 0.06067 0.00866
# 18 0.00467 0.05291 -0.02266 -0.02274 0.03648 0.00617
# 19 0.06083 -0.08160 -0.08369 0.06186 0.26360 0.16109
# 20 0.06022 0.00362 -0.18329 0.20848 -0.00177 0.10409
# 21 -0.19801 0.06545 0.22824 0.13048 -0.05697 -0.11033
# 22 0.06463 -0.13692 -0.00953 -0.00875 0.03707 -0.08053
# 23 -0.15007 0.03945 -0.05125 0.02503 -0.00506 -0.00333
# 24 0.23362 0.11988 0.00488 0.07545 0.09689 -0.66412
#
# 19 20 21 22 23 24
#
# P.Frequency 1342.00 1350.34 1382.61 1866.10 3127.14 3745.67
#
# 1 0.00324 -0.01318 0.01013 0.00208 0.00037 0.00027
# 2 -0.00350 0.00853 0.00841 0.00298 -0.00069 0.00043
# 3 0.01115 -0.01800 -0.00651 0.00066 0.00012 0.00001
# 4 0.04302 -0.02069 -0.07848 0.01088 -0.05295 -0.00089
# 5 0.04057 -0.09864 -0.02938 0.00554 0.02228 -0.00112
# 6 -0.02431 -0.00259 0.11226 -0.00640 -0.05856 -0.00032
# 7 -0.01229 -0.00596 0.01033 -0.15828 -0.00078 0.00334
# 8 0.03210 0.01662 0.00081 -0.16110 -0.00138 0.00352
# 9 -0.12227 -0.05799 -0.11614 -0.04144 0.00024 0.00139
# 10 0.00384 0.01455 0.01575 0.09931 0.00053 -0.00140
# 11 -0.00323 0.01107 0.01823 0.10179 0.00063 -0.00140
# 12 0.02150 0.01030 0.02034 0.02574 0.00024 -0.00070
# 13 -0.00247 -0.00126 -0.00254 0.01212 -0.00027 0.03874
# 14 -0.01818 -0.00884 -0.00903 0.01360 -0.00004 0.04511
# 15 0.07845 0.03714 0.05949 -0.00284 0.00013 0.00052
# 16 0.00213 0.01949 -0.00237 -0.00073 -0.00007 0.00004
# 17 -0.00829 -0.00135 0.00637 0.00038 0.00045 0.00010
# 18 0.00821 0.00779 -0.02000 0.00124 0.00063 0.00001
# 19 -0.44177 -0.00407 0.48013 -0.04809 0.62845 0.00263
# 20 -0.32764 0.80251 -0.09876 -0.03029 -0.25550 0.00146
# 21 0.28987 0.32659 -0.43083 0.02560 0.67215 0.00136
# 22 -0.04706 -0.00849 -0.02480 0.00905 0.00156 -0.63032
# 23 0.02438 0.00332 0.01421 -0.01220 0.00184 -0.73366
# 24 -0.49596 -0.16560 -0.29010 0.14463 0.00223 -0.01151
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -0.000 || 0.051 0.026 0.093
# 2 -0.000 || -0.129 0.071 0.080
# 3 0.000 || -0.018 -0.011 0.024
# 4 0.000 || -0.161 0.031 -0.076
# 5 0.000 || 0.017 0.033 0.025
# 6 0.000 || -0.017 -0.053 0.133
# 7 56.615 || 0.230 -0.284 -0.124
# 8 255.768 || -0.238 0.219 0.348
# 9 298.727 || 0.158 -0.438 0.593
# 10 431.077 || 0.265 -0.125 0.176
# 11 566.133 || -0.040 -0.314 0.208
# 12 583.822 || 1.256 -0.954 -0.135
# 13 639.714 || 0.139 0.642 -0.247
# 14 764.419 || 0.530 0.174 -0.018
# 15 903.466 || 0.109 -0.074 1.079
# 16 1054.194 || 0.109 1.814 0.931
# 17 1104.532 || 1.359 -0.509 -0.854
# 18 1225.781 || -0.393 -0.234 0.196
# 19 1341.998 || 0.318 -0.068 2.279
# 20 1350.344 || -0.396 -0.590 -0.931
# 21 1382.606 || -0.960 -0.547 -1.275
# 22 1866.097 || -1.683 -1.690 -0.705
# 23 3127.140 || -0.422 0.061 -0.221
# 24 3745.667 || 1.225 1.373 0.395
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -0.000 || 0.000514 0.012 0.501 0.087
# 2 -0.000 || 0.001215 0.028 1.184 0.207
# 3 0.000 || 0.000045 0.001 0.044 0.008
# 4 0.000 || 0.001420 0.033 1.384 0.242
# 5 0.000 || 0.000088 0.002 0.086 0.015
# 6 0.000 || 0.000897 0.021 0.874 0.153
# 7 56.615 || 0.006454 0.149 6.292 1.099
# 8 255.768 || 0.009781 0.226 9.535 1.665
# 9 298.727 || 0.024610 0.568 23.991 4.190
# 10 431.077 || 0.005057 0.117 4.929 0.861
# 11 566.133 || 0.006222 0.144 6.065 1.059
# 12 583.822 || 0.108610 2.506 105.878 18.493
# 13 639.714 || 0.021314 0.492 20.778 3.629
# 14 764.419 || 0.013486 0.311 13.147 2.296
# 15 903.466 || 0.051236 1.182 49.947 8.724
# 16 1054.194 || 0.180787 4.171 176.240 30.783
# 17 1104.532 || 0.122910 2.836 119.819 20.928
# 18 1225.781 || 0.010742 0.248 10.472 1.829
# 19 1341.998 || 0.229658 5.298 223.882 39.104
# 20 1350.344 || 0.059418 1.371 57.924 10.117
# 21 1382.606 || 0.123382 2.847 120.279 21.008
# 22 1866.097 || 0.268134 6.186 261.390 45.655
# 23 3127.140 || 0.010006 0.231 9.755 1.704
# 24 3745.667 || 0.153539 3.542 149.677 26.143
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 1296.9s wall: 1301.3s
#
#
# NWChem Input Module
# -------------------
#
#
# unset: warning: scf:converged is not in the database
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C2F2H2O2 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
#
#
#
# solvent parameters
# solvname_short: h2o
# solvname_long: water
# dielec: 78.4000
# dielecinf: 1.7769
#
# ---------------
# -cosmo- solvent
# ---------------
# Cosmo: York-Karplus, doi: 10.1021/jp992097l
# dielectric constant -eps- = 78.40
# screen = (eps-1)/(eps ) = 0.98724
# surface charge correction = lagrangian
# -lineq- algorithm = 0
# -bem- low level = 3
# -bem- from -octahedral-
# gaussian surface charge width = 0.98000
# degree of switching = 1.00000
# switching function tolerance = 0.00010
# atomic radii =
# --------------
# 1 9.000 1.280
# 2 6.000 2.096
# 3 6.000 2.096
# 4 8.000 1.576
# 5 8.000 1.576
# 6 9.000 1.280
# 7 1.000 1.172
# 8 1.000 1.172
#
# solvent accessible surface
# --------------------------
#
# ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
# 1 -1.19974854 -2.95882103 0.32617936 1.280
# 2 -0.10785359 -0.80921086 1.29427688 2.096
# 3 1.11898896 0.74777339 -0.83588692 2.096
# 4 2.66809821 2.31919440 -0.36459733 1.576
# 5 0.31723522 0.23230787 -3.18121398 1.576
# 6 -1.97435658 0.57977139 2.37620876 1.280
# 7 1.26363027 -1.34478836 2.72703683 1.172
# 8 -0.86892537 -1.15941674 -3.15351493 1.172
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 54, 0 ) 0
# 2 ( 70, 0 ) 0
# 3 ( 54, 0 ) 0
# 4 ( 64, 0 ) 0
# 5 ( 53, 0 ) 0
# 6 ( 57, 0 ) 0
# 7 ( 32, 0 ) 0
# 8 ( 54, 0 ) 0
# number of -cosmo- surface points = 438
# molecular surface = 92.650 angstrom**2
# molecular volume = 53.619 angstrom**3
# G(cav/disp) = 1.323 kcal/mol
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 8
# No. of electrons : 48
# Alpha electrons : 24
# Beta electrons : 24
# 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: 194
# number of shells: 78
# 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.
# --- ---------- --------- --------- ---------
# F 0.50 49 12.0 434
# C 0.70 49 12.0 434
# O 0.60 49 12.0 434
# H 0.35 45 13.0 434
# Grid pruning is: on
# Number of quadrature shells: 384
# 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=C2F2H2O2 charge=0 mult=1
#
# Time after variat. SCF: 1934.5
# Time prior to 1st pass: 1934.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62252550
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -427.7022871637 -6.77D+02 1.93D-07 1.10D-09 1938.5
# d= 0,ls=0.0,diis 2 -427.7022871638 -6.09D-11 1.36D-07 4.88D-09 1942.5
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62250766
# Stack Space remaining (MW): 62.26 62257988
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -427.7161145792 -1.38D-02 1.51D-03 1.06D-02 1947.6
# d= 0,ls=0.0,diis 2 -427.7180996381 -1.99D-03 2.87D-04 1.15D-02 1952.7
# d= 0,ls=0.0,diis 3 -427.7189184797 -8.19D-04 1.33D-04 2.72D-03 1957.8
# d= 0,ls=0.0,diis 4 -427.7191340749 -2.16D-04 4.26D-05 1.61D-04 1962.8
# d= 0,ls=0.0,diis 5 -427.7191430028 -8.93D-06 1.55D-05 5.80D-05 1967.9
# d= 0,ls=0.0,diis 6 -427.7191477550 -4.75D-06 3.24D-06 1.29D-06 1973.0
# d= 0,ls=0.0,diis 7 -427.7191478568 -1.02D-07 1.03D-06 1.38D-07 1978.0
#
#
# Total DFT energy = -427.719147856822
# One electron energy = -1083.370886219820
# Coulomb energy = 456.488671290503
# Exchange-Corr. energy = -49.713572348968
# Nuclear repulsion energy = 248.997557009381
#
# COSMO energy = -0.120917587919
#
# Numeric. integr. density = 47.999993585940
#
# Total iterative time = 43.6s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -427.702287163765
# sol phase energy = -427.719147856822
# (electrostatic) solvation energy = 0.016860693057 ( 10.58 kcal/mol)
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 1 Occ=2.000000D+00 E=-2.473378D+01
# MO Center= -1.0D+00, 3.1D-01, 1.3D+00, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 146 0.548703 6 F s 147 0.466997 6 F s
#
# Vector 2 Occ=2.000000D+00 E=-2.473245D+01
# MO Center= -6.3D-01, -1.6D+00, 1.7D-01, r^2= 1.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.548709 1 F s 2 0.466971 1 F s
#
# Vector 3 Occ=2.000000D+00 E=-1.921095D+01
# MO Center= 1.7D-01, 1.2D-01, -1.7D+00, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 117 0.552671 5 O s 118 0.463394 5 O s
# 126 0.032173 5 O s
#
# Vector 4 Occ=2.000000D+00 E=-1.916539D+01
# MO Center= 1.4D+00, 1.2D+00, -1.9D-01, r^2= 1.5D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 0.552649 4 O s 89 0.463405 4 O s
# 97 0.037627 4 O s
#
# Vector 5 Occ=2.000000D+00 E=-1.037521D+01
# MO Center= -5.7D-02, -4.3D-01, 6.8D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565402 2 C s 31 0.453254 2 C s
# 39 0.083668 2 C s
#
# Vector 6 Occ=2.000000D+00 E=-1.035394D+01
# MO Center= 5.9D-01, 4.0D-01, -4.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565225 3 C s 60 0.453214 3 C s
# 68 0.079314 3 C s 64 0.026927 3 C s
#
# Vector 7 Occ=2.000000D+00 E=-1.296187D+00
# MO Center= -7.3D-01, -5.2D-01, 7.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 0.397003 6 F s 6 0.360223 1 F s
# 155 0.288684 6 F s 10 0.271649 1 F s
# 35 0.159102 2 C s 147 -0.132386 6 F s
# 2 -0.120601 1 F s 146 -0.086188 6 F s
# 1 -0.078543 1 F s 31 -0.066658 2 C s
#
# Vector 8 Occ=2.000000D+00 E=-1.238644D+00
# MO Center= -7.3D-01, -6.7D-01, 6.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.433408 1 F s 151 -0.401903 6 F s
# 10 0.300425 1 F s 155 -0.270382 6 F s
# 2 -0.142866 1 F s 147 0.132003 6 F s
# 1 -0.092952 1 F s 146 0.085890 6 F s
# 37 -0.069657 2 C py 33 -0.053351 2 C py
#
# Vector 9 Occ=2.000000D+00 E=-1.147961D+00
# MO Center= 5.8D-01, 4.4D-01, -9.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 0.381253 5 O s 93 0.294387 4 O s
# 64 0.240147 3 C s 126 0.225991 5 O s
# 97 0.165596 4 O s 118 -0.127553 5 O s
# 68 0.105841 3 C s 60 -0.102165 3 C s
# 89 -0.100319 4 O s 117 -0.082752 5 O s
#
# Vector 10 Occ=2.000000D+00 E=-1.074518D+00
# MO Center= 7.2D-01, 5.7D-01, -7.7D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 0.386816 4 O s 122 -0.361342 5 O s
# 97 0.263329 4 O s 126 -0.214682 5 O s
# 89 -0.132612 4 O s 118 0.120411 5 O s
# 65 0.085811 3 C px 88 -0.086134 4 O s
# 66 0.080372 3 C py 117 0.078020 5 O s
#
# Vector 11 Occ=2.000000D+00 E=-7.714492D-01
# MO Center= -6.9D-02, -2.8D-01, 4.1D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.427774 2 C s 64 0.192291 3 C s
# 151 -0.166785 6 F s 6 -0.162092 1 F s
# 155 -0.154528 6 F s 10 -0.148124 1 F s
# 31 -0.138217 2 C s 93 -0.115518 4 O s
# 43 -0.108639 2 C s 8 0.097974 1 F py
#
# Vector 12 Occ=2.000000D+00 E=-6.578501D-01
# MO Center= 1.4D-01, 6.5D-02, -9.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.273715 3 C s 125 0.182715 5 O pz
# 123 0.159015 5 O px 124 0.155911 5 O py
# 93 -0.149107 4 O s 97 -0.146486 4 O s
# 186 -0.128016 8 H s 129 0.125897 5 O pz
# 121 0.124605 5 O pz 185 -0.122855 8 H s
#
# Vector 13 Occ=2.000000D+00 E=-6.232553D-01
# MO Center= -1.5D-01, -2.6D-01, 2.6D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.166113 1 F pz 153 -0.158097 6 F py
# 67 -0.154740 3 C pz 38 0.138784 2 C pz
# 13 0.137748 1 F pz 157 -0.126347 6 F py
# 37 -0.118730 2 C py 124 0.117627 5 O py
# 5 0.115503 1 F pz 123 0.109610 5 O px
#
# Vector 14 Occ=2.000000D+00 E=-5.921249D-01
# MO Center= -4.9D-01, -2.9D-01, 8.7D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.208741 6 F pz 36 0.185116 2 C px
# 7 0.166590 1 F px 158 0.165196 6 F pz
# 152 -0.147649 6 F px 37 -0.145819 2 C py
# 150 0.144796 6 F pz 11 0.132963 1 F px
# 32 0.126728 2 C px 153 0.125227 6 F py
#
# Vector 15 Occ=2.000000D+00 E=-5.881947D-01
# MO Center= -4.6D-01, -7.7D-01, 5.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.277488 1 F py 12 0.217485 1 F py
# 4 0.192013 1 F py 152 -0.191643 6 F px
# 38 -0.168285 2 C pz 156 -0.147712 6 F px
# 148 -0.132558 6 F px 10 -0.128619 1 F s
# 43 -0.128742 2 C s 37 -0.122185 2 C py
#
# Vector 16 Occ=2.000000D+00 E=-5.082799D-01
# MO Center= 1.1D+00, 9.1D-01, -2.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 0.268993 4 O s 93 0.232436 4 O s
# 95 0.221321 4 O py 94 0.210848 4 O px
# 91 0.158991 4 O py 99 0.155284 4 O py
# 90 0.151586 4 O px 98 0.146566 4 O px
# 64 -0.131383 3 C s 65 -0.125749 3 C px
#
# Vector 17 Occ=2.000000D+00 E=-4.934005D-01
# MO Center= 6.0D-02, 2.1D-01, -2.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 153 0.201109 6 F py 124 0.168681 5 O py
# 157 0.169252 6 F py 66 0.144215 3 C py
# 149 0.139950 6 F py 128 0.136538 5 O py
# 7 0.118644 1 F px 94 -0.118832 4 O px
# 65 -0.118235 3 C px 95 0.118118 4 O py
#
# Vector 18 Occ=2.000000D+00 E=-4.740617D-01
# MO Center= -1.7D-01, -1.5D-01, -1.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.178906 1 F px 123 0.158135 5 O px
# 11 0.156871 1 F px 125 -0.153574 5 O pz
# 152 0.148328 6 F px 65 0.142931 3 C px
# 9 -0.137446 1 F pz 127 0.131961 5 O px
# 154 -0.130030 6 F pz 3 0.124659 1 F px
#
# Vector 19 Occ=2.000000D+00 E=-4.663220D-01
# MO Center= -4.3D-01, -2.9D-01, 4.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 154 0.254815 6 F pz 9 -0.222345 1 F pz
# 158 0.222426 6 F pz 13 -0.196540 1 F pz
# 150 0.178165 6 F pz 5 -0.156011 1 F pz
# 8 0.147900 1 F py 152 0.143985 6 F px
# 12 0.131311 1 F py 94 -0.124809 4 O px
#
# Vector 20 Occ=2.000000D+00 E=-4.469045D-01
# MO Center= -4.6D-01, -7.7D-01, 1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 0.296975 1 F px 11 0.268400 1 F px
# 3 0.208035 1 F px 8 -0.199529 1 F py
# 153 -0.181594 6 F py 12 -0.172305 1 F py
# 157 -0.160563 6 F py 4 -0.139023 1 F py
# 149 -0.125844 6 F py 126 -0.124878 5 O s
#
# Vector 21 Occ=2.000000D+00 E=-4.379720D-01
# MO Center= -3.8D-01, -1.9D-01, -2.6D-03, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.234726 1 F pz 13 0.204978 1 F pz
# 152 0.200091 6 F px 153 0.191042 6 F py
# 156 0.180677 6 F px 124 -0.173609 5 O py
# 157 0.170519 6 F py 5 0.163401 1 F pz
# 125 0.143115 5 O pz 148 0.139825 6 F px
#
# Vector 22 Occ=2.000000D+00 E=-4.015478D-01
# MO Center= 1.1D-01, -3.4D-02, 3.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.193932 4 O pz 154 0.184278 6 F pz
# 100 0.170765 4 O pz 158 0.167102 6 F pz
# 176 -0.161074 7 H s 38 -0.134153 2 C pz
# 92 0.133211 4 O pz 150 0.129428 6 F pz
# 9 0.125254 1 F pz 175 -0.123505 7 H s
#
# Vector 23 Occ=2.000000D+00 E=-3.672429D-01
# MO Center= 6.9D-01, 5.9D-01, -9.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 0.251349 5 O px 127 0.228714 5 O px
# 124 -0.216995 5 O py 94 -0.207790 4 O px
# 95 0.204013 4 O py 128 -0.194132 5 O py
# 98 -0.180281 4 O px 99 0.175002 4 O py
# 119 0.171007 5 O px 120 -0.147885 5 O py
#
# Vector 24 Occ=2.000000D+00 E=-3.280240D-01
# MO Center= 8.8D-01, 7.0D-01, -1.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 96 0.341411 4 O pz 100 0.311303 4 O pz
# 92 0.236785 4 O pz 125 0.148180 5 O pz
# 38 0.126744 2 C pz 129 0.106695 5 O pz
# 95 -0.103361 4 O py 121 0.101552 5 O pz
# 35 -0.099532 2 C s 84 0.098975 3 C dxz
#
# Vector 25 Occ=0.000000D+00 E=-5.558966D-02
# MO Center= 5.7D-01, 4.1D-01, -2.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 0.383005 3 C px 70 -0.322759 3 C py
# 178 -0.261627 7 H s 65 0.255974 3 C px
# 66 -0.238991 3 C py 98 -0.202650 4 O px
# 99 0.203025 4 O py 43 0.185962 2 C s
# 44 0.175891 2 C px 94 -0.175019 4 O px
#
# Vector 26 Occ=0.000000D+00 E=-6.457492D-03
# MO Center= 6.7D-02, -6.3D-01, -6.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 1.371911 7 H s 43 -0.946554 2 C s
# 188 0.918965 8 H s 44 -0.549521 2 C px
# 101 -0.515742 4 O s 73 0.482430 3 C px
# 74 0.423291 3 C py 68 0.360308 3 C s
# 46 -0.334857 2 C pz 72 0.281440 3 C s
#
# Vector 27 Occ=0.000000D+00 E= 2.065993D-02
# MO Center= 7.2D-01, -8.3D-01, 6.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.253736 2 C s 178 -3.217391 7 H s
# 72 -2.045108 3 C s 188 1.282466 8 H s
# 44 0.958040 2 C px 74 0.456459 3 C py
# 46 0.403714 2 C pz 177 -0.384162 7 H s
# 75 -0.381278 3 C pz 14 -0.322206 1 F s
#
# Vector 28 Occ=0.000000D+00 E= 2.823110D-02
# MO Center= 7.1D-01, 3.9D-01, -5.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.916035 2 C s 72 -2.999693 3 C s
# 101 -1.621454 4 O s 74 1.560147 3 C py
# 75 -1.313690 3 C pz 68 1.279479 3 C s
# 73 1.240324 3 C px 45 1.179019 2 C py
# 44 0.976139 2 C px 46 -0.799266 2 C pz
#
# Vector 29 Occ=0.000000D+00 E= 4.110442D-02
# MO Center= -3.0D-01, 1.8D-01, 7.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.270246 3 C s 39 1.725023 2 C s
# 159 -1.481238 6 F s 44 -0.949602 2 C px
# 75 0.923745 3 C pz 46 0.823361 2 C pz
# 43 -0.631585 2 C s 73 -0.617499 3 C px
# 178 -0.449252 7 H s 101 -0.408330 4 O s
#
# Vector 30 Occ=0.000000D+00 E= 6.576877D-02
# MO Center= 1.0D-01, -1.5D-01, -4.8D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.176579 2 C s 188 -2.135041 8 H s
# 75 -1.416695 3 C pz 74 1.234242 3 C py
# 178 -1.207999 7 H s 45 -1.135214 2 C py
# 14 -1.067185 1 F s 101 -0.923004 4 O s
# 39 0.890936 2 C s 72 0.866580 3 C s
#
# Vector 31 Occ=0.000000D+00 E= 7.461665D-02
# MO Center= 2.4D-01, 2.2D-01, -2.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 75 2.721634 3 C pz 73 2.489968 3 C px
# 130 2.163947 5 O s 44 -1.983964 2 C px
# 46 -1.571295 2 C pz 101 -1.486838 4 O s
# 188 0.982407 8 H s 72 -0.836730 3 C s
# 43 -0.693176 2 C s 74 0.602430 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 7.964786D-02
# MO Center= 4.5D-01, 4.7D-01, -2.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.956283 2 C s 72 -3.897074 3 C s
# 75 -2.688118 3 C pz 73 2.025577 3 C px
# 45 1.136483 2 C py 101 0.900594 4 O s
# 44 -0.784872 2 C px 46 0.742667 2 C pz
# 102 -0.469349 4 O px 131 -0.401730 5 O px
#
# Vector 33 Occ=0.000000D+00 E= 8.806150D-02
# MO Center= 5.4D-01, -2.0D-01, -6.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.231252 3 C s 43 -6.220970 2 C s
# 74 -3.993926 3 C py 130 -2.885423 5 O s
# 188 -2.185132 8 H s 73 -1.930062 3 C px
# 46 1.079095 2 C pz 44 -1.062839 2 C px
# 159 -0.958314 6 F s 75 0.893710 3 C pz
#
# Vector 34 Occ=0.000000D+00 E= 1.073950D-01
# MO Center= 1.1D-01, -2.7D-01, 9.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 -6.865776 7 H s 72 6.307627 3 C s
# 46 4.560763 2 C pz 75 2.566423 3 C pz
# 101 -1.983482 4 O s 44 1.698601 2 C px
# 45 -1.604265 2 C py 188 1.413116 8 H s
# 130 1.210429 5 O s 177 -1.173140 7 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.216617D-01
# MO Center= -7.7D-03, -4.5D-01, 5.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 20.833960 3 C s 43 -17.963964 2 C s
# 46 5.398995 2 C pz 75 4.819000 3 C pz
# 45 -4.603043 2 C py 73 -3.042648 3 C px
# 74 -2.866740 3 C py 178 -2.459241 7 H s
# 44 -1.502219 2 C px 68 -1.190679 3 C s
#
# Vector 36 Occ=0.000000D+00 E= 1.295484D-01
# MO Center= 7.3D-01, -5.6D-01, 6.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.219880 2 C s 72 -22.141630 3 C s
# 75 -5.115401 3 C pz 44 4.399635 2 C px
# 46 -3.924696 2 C pz 178 -3.844386 7 H s
# 74 3.519853 3 C py 68 -2.972469 3 C s
# 45 2.653889 2 C py 39 2.623814 2 C s
#
# Vector 37 Occ=0.000000D+00 E= 1.432318D-01
# MO Center= -5.6D-01, -6.7D-01, -1.3D+00, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.441516 2 C s 72 -4.935088 3 C s
# 187 -2.688718 8 H s 39 2.102212 2 C s
# 188 1.856919 8 H s 130 1.293024 5 O s
# 159 -1.099720 6 F s 74 1.052528 3 C py
# 46 -1.043646 2 C pz 44 0.995586 2 C px
#
# Vector 38 Occ=0.000000D+00 E= 1.520983D-01
# MO Center= 2.1D-01, -7.1D-01, 6.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.923423 2 C s 43 -3.309873 2 C s
# 178 2.089217 7 H s 72 2.059749 3 C s
# 177 -1.723819 7 H s 73 -1.039746 3 C px
# 187 0.892303 8 H s 130 -0.869304 5 O s
# 188 -0.756173 8 H s 42 0.684417 2 C pz
#
# Vector 39 Occ=0.000000D+00 E= 1.728671D-01
# MO Center= 6.3D-02, -5.1D-02, 5.9D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.731104 2 C s 43 2.697245 2 C s
# 177 -1.616715 7 H s 68 -1.557354 3 C s
# 130 -1.067502 5 O s 159 -0.972354 6 F s
# 35 -0.908572 2 C s 46 0.881577 2 C pz
# 187 0.786099 8 H s 75 -0.781341 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 1.952540D-01
# MO Center= 2.8D-01, 2.5D-01, -4.9D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.382189 3 C s 43 -7.980876 2 C s
# 39 3.320975 2 C s 130 -2.773384 5 O s
# 46 2.253147 2 C pz 45 -2.118092 2 C py
# 101 -1.705074 4 O s 75 1.650324 3 C pz
# 73 -1.545279 3 C px 133 -1.539654 5 O pz
#
# Vector 41 Occ=0.000000D+00 E= 1.980593D-01
# MO Center= 1.0D-01, 5.9D-03, -1.3D+00, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.487702 2 C s 72 -13.132732 3 C s
# 68 4.881180 3 C s 46 -4.187535 2 C pz
# 75 -2.370404 3 C pz 133 -2.057549 5 O pz
# 74 1.822037 3 C py 45 1.798612 2 C py
# 188 -1.651420 8 H s 73 1.428128 3 C px
#
# Vector 42 Occ=0.000000D+00 E= 2.041737D-01
# MO Center= 4.0D-01, 3.2D-01, 1.8D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.665615 3 C s 72 3.829008 3 C s
# 101 -3.556496 4 O s 102 1.821862 4 O px
# 103 1.814975 4 O py 178 -1.505446 7 H s
# 159 -1.437796 6 F s 73 -1.288465 3 C px
# 70 1.185003 3 C py 39 1.108979 2 C s
#
# Vector 43 Occ=0.000000D+00 E= 2.194271D-01
# MO Center= 5.7D-01, 1.8D-01, -1.1D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.342497 2 C s 72 -10.358988 3 C s
# 177 -3.395926 7 H s 44 2.986067 2 C px
# 178 -2.480765 7 H s 39 2.248098 2 C s
# 75 -1.783009 3 C pz 45 1.240747 2 C py
# 101 1.211594 4 O s 74 0.948388 3 C py
#
# Vector 44 Occ=0.000000D+00 E= 2.269382D-01
# MO Center= 6.9D-02, 5.9D-01, 1.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.034673 2 C s 72 -4.905291 3 C s
# 75 -3.437124 3 C pz 130 2.264768 5 O s
# 45 1.839951 2 C py 39 -1.676534 2 C s
# 159 1.603064 6 F s 133 1.552465 5 O pz
# 104 1.532845 4 O pz 103 1.475440 4 O py
#
# Vector 45 Occ=0.000000D+00 E= 2.503556D-01
# MO Center= 7.8D-01, 1.3D-01, -3.9D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.219624 2 C s 39 -4.540066 2 C s
# 72 -4.419463 3 C s 73 3.176554 3 C px
# 102 -1.823122 4 O px 131 -1.676252 5 O px
# 159 1.533352 6 F s 14 1.497733 1 F s
# 16 1.248510 1 F py 35 1.083125 2 C s
#
# Vector 46 Occ=0.000000D+00 E= 2.589883D-01
# MO Center= 7.7D-01, 1.2D+00, -1.2D+00, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.017506 2 C s 72 -7.060661 3 C s
# 74 3.840535 3 C py 75 -3.567062 3 C pz
# 101 -2.831027 4 O s 132 -2.584557 5 O py
# 73 2.142660 3 C px 187 -1.872637 8 H s
# 131 -1.827210 5 O px 46 -1.798252 2 C pz
#
# Vector 47 Occ=0.000000D+00 E= 2.771868D-01
# MO Center= -3.8D-01, -5.1D-01, -3.2D-02, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.225078 2 C s 72 4.826971 3 C s
# 43 -4.688591 2 C s 14 -3.190741 1 F s
# 74 -2.516068 3 C py 44 -2.345868 2 C px
# 16 -1.893935 1 F py 177 1.739978 7 H s
# 35 -1.729956 2 C s 188 -1.626908 8 H s
#
# Vector 48 Occ=0.000000D+00 E= 2.852624D-01
# MO Center= 2.4D-01, 4.9D-01, -5.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.921056 3 C s 43 -8.400295 2 C s
# 75 3.866128 3 C pz 74 -3.025050 3 C py
# 39 -2.970469 2 C s 73 -2.229521 3 C px
# 133 -2.075718 5 O pz 104 -2.006022 4 O pz
# 68 1.605718 3 C s 130 -1.509565 5 O s
#
# Vector 49 Occ=0.000000D+00 E= 2.862792D-01
# MO Center= 1.8D-01, 4.6D-01, -4.7D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.647454 3 C s 43 -11.086084 2 C s
# 101 -5.920258 4 O s 75 4.118332 3 C pz
# 68 3.916396 3 C s 130 -2.928508 5 O s
# 187 2.823773 8 H s 132 2.096786 5 O py
# 74 -1.829989 3 C py 131 1.712413 5 O px
#
# Vector 50 Occ=0.000000D+00 E= 3.001813D-01
# MO Center= -3.0D-01, -1.2D-01, 2.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -5.025777 3 C s 43 4.901947 2 C s
# 101 3.307168 4 O s 187 -3.311054 8 H s
# 44 2.677661 2 C px 132 -2.572102 5 O py
# 130 1.668394 5 O s 68 -1.562697 3 C s
# 39 1.525268 2 C s 74 1.448060 3 C py
#
# Vector 51 Occ=0.000000D+00 E= 3.102177D-01
# MO Center= 3.9D-01, 8.7D-02, -7.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.106332 3 C s 130 -11.559246 5 O s
# 43 -7.147966 2 C s 68 5.576472 3 C s
# 187 4.425148 8 H s 74 -3.723682 3 C py
# 73 -3.627377 3 C px 46 2.465450 2 C pz
# 75 -2.108082 3 C pz 188 -2.089452 8 H s
#
# Vector 52 Occ=0.000000D+00 E= 3.320342D-01
# MO Center= -6.6D-01, -6.0D-01, 6.1D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.183039 2 C s 46 -2.836224 2 C pz
# 130 -2.056220 5 O s 14 -1.705937 1 F s
# 39 -1.713887 2 C s 72 -1.700990 3 C s
# 160 1.590456 6 F px 16 1.409931 1 F py
# 74 1.171151 3 C py 133 -1.164692 5 O pz
#
# Vector 53 Occ=0.000000D+00 E= 3.408512D-01
# MO Center= -6.6D-01, -9.8D-03, 3.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 6.661575 5 O s 101 -3.356045 4 O s
# 43 -2.732902 2 C s 45 -2.333154 2 C py
# 133 2.082739 5 O pz 39 1.989597 2 C s
# 159 1.932042 6 F s 187 -1.680567 8 H s
# 15 -1.648609 1 F px 44 1.605146 2 C px
#
# Vector 54 Occ=0.000000D+00 E= 3.467858D-01
# MO Center= -2.5D-01, -6.0D-01, -5.2D-02, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.714403 2 C s 130 -3.732474 5 O s
# 187 3.142632 8 H s 159 -3.067885 6 F s
# 101 -2.242810 4 O s 17 1.935006 1 F pz
# 45 1.900643 2 C py 43 1.851651 2 C s
# 74 -1.626461 3 C py 73 -1.527541 3 C px
#
# Vector 55 Occ=0.000000D+00 E= 3.634689D-01
# MO Center= -3.7D-02, -3.1D-01, 1.2D+00, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 178 7.215870 7 H s 43 -6.376597 2 C s
# 72 -5.669963 3 C s 46 -5.020798 2 C pz
# 39 -4.125772 2 C s 101 3.763282 4 O s
# 177 3.694095 7 H s 44 -2.757951 2 C px
# 68 -2.507053 3 C s 159 2.423428 6 F s
#
# Vector 56 Occ=0.000000D+00 E= 3.729593D-01
# MO Center= -1.4D-01, -1.7D-01, 3.1D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.796782 2 C s 72 -18.505079 3 C s
# 39 7.377631 2 C s 130 6.925119 5 O s
# 68 -6.049811 3 C s 159 -5.857392 6 F s
# 75 -3.842298 3 C pz 74 3.578352 3 C py
# 14 -3.194879 1 F s 187 -3.105116 8 H s
#
# Vector 57 Occ=0.000000D+00 E= 4.038162D-01
# MO Center= -5.1D-01, -8.7D-01, -1.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.471704 2 C s 14 -6.987447 1 F s
# 72 -6.162157 3 C s 68 -4.101281 3 C s
# 187 3.615332 8 H s 39 2.572251 2 C s
# 16 -2.360469 1 F py 159 2.203239 6 F s
# 10 1.984930 1 F s 178 -1.699661 7 H s
#
# Vector 58 Occ=0.000000D+00 E= 4.189046D-01
# MO Center= 5.1D-01, 2.0D-01, 6.0D-02, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.766404 3 C s 39 -8.334171 2 C s
# 101 -6.011116 4 O s 177 2.513385 7 H s
# 159 2.413480 6 F s 71 2.170767 3 C pz
# 35 2.156090 2 C s 64 -2.094161 3 C s
# 41 -2.081692 2 C py 43 -1.792203 2 C s
#
# Vector 59 Occ=0.000000D+00 E= 4.787595D-01
# MO Center= 2.3D-01, -3.9D-01, 6.3D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.555505 2 C s 130 -3.949898 5 O s
# 14 -3.869689 1 F s 35 -3.668178 2 C s
# 101 -3.320851 4 O s 177 -3.274538 7 H s
# 72 3.065397 3 C s 42 -2.785209 2 C pz
# 187 2.477437 8 H s 68 2.237228 3 C s
#
# Vector 60 Occ=0.000000D+00 E= 5.018905D-01
# MO Center= -3.0D-01, -5.4D-01, -9.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 187 5.792370 8 H s 72 -2.581234 3 C s
# 41 -2.444286 2 C py 43 2.377652 2 C s
# 130 -2.060479 5 O s 71 1.790825 3 C pz
# 132 1.725132 5 O py 131 1.687605 5 O px
# 186 -1.554091 8 H s 39 -1.204290 2 C s
#
# Vector 61 Occ=0.000000D+00 E= 5.251359D-01
# MO Center= 4.0D-02, -1.6D-01, -3.5D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.615901 2 C s 68 14.925072 3 C s
# 72 -13.978526 3 C s 14 -4.390808 1 F s
# 64 -3.740633 3 C s 75 -3.643229 3 C pz
# 41 -3.565753 2 C py 46 -3.351264 2 C pz
# 130 -3.010184 5 O s 69 -2.746716 3 C px
#
# Vector 62 Occ=0.000000D+00 E= 5.442693D-01
# MO Center= 5.0D-01, -2.6D-01, -7.7D-03, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.749590 3 C s 43 -8.641931 2 C s
# 72 8.396466 3 C s 130 -7.389222 5 O s
# 187 5.686802 8 H s 64 -4.053940 3 C s
# 101 -3.454971 4 O s 74 -2.449737 3 C py
# 87 -2.296282 3 C dzz 132 2.213875 5 O py
#
# Vector 63 Occ=0.000000D+00 E= 5.701762D-01
# MO Center= 4.6D-01, -1.0D-01, 1.3D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.875962 3 C s 42 4.142281 2 C pz
# 39 3.798171 2 C s 159 -3.030721 6 F s
# 70 -2.109961 3 C py 177 -2.066931 7 H s
# 43 1.545662 2 C s 40 -1.465782 2 C px
# 126 -1.380745 5 O s 41 1.364802 2 C py
#
# Vector 64 Occ=0.000000D+00 E= 5.788253D-01
# MO Center= 2.9D-01, -2.1D-01, 1.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.438122 2 C s 72 -9.541673 3 C s
# 177 -5.245201 7 H s 42 3.990289 2 C pz
# 39 -2.938150 2 C s 40 2.873070 2 C px
# 44 2.607021 2 C px 69 -2.351230 3 C px
# 75 -1.763199 3 C pz 74 1.572626 3 C py
#
# Vector 65 Occ=0.000000D+00 E= 6.113562D-01
# MO Center= 1.8D-01, -1.3D-01, -2.2D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 15.049704 3 C s 39 -9.874520 2 C s
# 130 -8.096942 5 O s 72 6.140092 3 C s
# 14 5.187013 1 F s 101 -4.267638 4 O s
# 41 4.212911 2 C py 64 -4.183639 3 C s
# 71 -3.402225 3 C pz 35 3.190300 2 C s
#
# Vector 66 Occ=0.000000D+00 E= 6.232347D-01
# MO Center= -2.1D-01, -3.9D-02, 4.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.999855 2 C s 159 -7.368051 6 F s
# 35 -4.540399 2 C s 40 -3.866988 2 C px
# 58 -2.523390 2 C dzz 72 2.522105 3 C s
# 56 -2.486514 2 C dyy 71 2.441720 3 C pz
# 53 -2.192529 2 C dxx 160 -2.142244 6 F px
#
# Vector 67 Occ=0.000000D+00 E= 6.591258D-01
# MO Center= 6.7D-01, 4.7D-01, -1.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.582483 3 C s 101 -5.479044 4 O s
# 130 5.060513 5 O s 43 4.456604 2 C s
# 39 4.300817 2 C s 70 3.969834 3 C py
# 69 3.739066 3 C px 97 -3.512494 4 O s
# 187 -3.110841 8 H s 71 2.731488 3 C pz
#
# Vector 68 Occ=0.000000D+00 E= 6.710248D-01
# MO Center= 3.6D-01, -4.4D-01, 1.9D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 23.588237 2 C s 71 -6.722752 3 C pz
# 35 -5.388571 2 C s 68 -4.978281 3 C s
# 14 -3.795700 1 F s 130 -3.456805 5 O s
# 40 2.912072 2 C px 53 -2.869725 2 C dxx
# 72 2.855083 3 C s 126 -2.793183 5 O s
#
# Vector 69 Occ=0.000000D+00 E= 6.822810D-01
# MO Center= 2.2D-01, 4.1D-01, -7.5D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.337851 3 C s 69 2.599017 3 C px
# 71 -2.360894 3 C pz 43 2.338421 2 C s
# 72 -2.343424 3 C s 70 2.082971 3 C py
# 97 -1.995587 4 O s 42 -1.922451 2 C pz
# 39 1.783757 2 C s 75 -1.698478 3 C pz
#
# Vector 70 Occ=0.000000D+00 E= 7.827579D-01
# MO Center= -3.2D-01, -3.6D-01, -8.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.496119 2 C s 14 -5.212020 1 F s
# 43 3.893259 2 C s 35 -3.729628 2 C s
# 42 -3.416913 2 C pz 69 3.122669 3 C px
# 68 -2.911396 3 C s 40 -2.675906 2 C px
# 159 -2.488655 6 F s 101 -2.331508 4 O s
#
# Vector 71 Occ=0.000000D+00 E= 8.078388D-01
# MO Center= -7.3D-02, -3.8D-02, -8.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.553744 2 C s 72 -4.963080 3 C s
# 130 2.977316 5 O s 14 -2.886515 1 F s
# 70 2.594077 3 C py 71 2.528163 3 C pz
# 101 -2.504186 4 O s 41 -2.455760 2 C py
# 97 -2.458491 4 O s 159 2.305094 6 F s
#
# Vector 72 Occ=0.000000D+00 E= 8.375660D-01
# MO Center= -5.3D-02, -1.5D-01, -3.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.937373 2 C s 35 -3.566547 2 C s
# 159 -3.527684 6 F s 40 -3.345000 2 C px
# 14 -2.861294 1 F s 42 -2.640582 2 C pz
# 68 -2.478244 3 C s 58 -2.039034 2 C dzz
# 53 -1.843796 2 C dxx 56 -1.799798 2 C dyy
#
# Vector 73 Occ=0.000000D+00 E= 9.018537D-01
# MO Center= 4.3D-01, -2.3D-01, 2.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 130 -6.357151 5 O s 68 6.103619 3 C s
# 69 -3.997962 3 C px 101 3.563698 4 O s
# 70 -3.413971 3 C py 71 -3.375288 3 C pz
# 97 2.880390 4 O s 64 -2.402361 3 C s
# 133 -2.195783 5 O pz 42 2.101246 2 C pz
#
# Vector 74 Occ=0.000000D+00 E= 9.498044D-01
# MO Center= 5.6D-01, 4.1D-01, -1.3D+00, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 4.563774 4 O s 101 3.485077 4 O s
# 68 -3.465546 3 C s 130 3.420727 5 O s
# 70 -3.226320 3 C py 43 -3.041647 2 C s
# 69 -2.597244 3 C px 71 2.501209 3 C pz
# 129 2.325532 5 O pz 99 -2.239640 4 O py
#
# Vector 75 Occ=0.000000D+00 E= 9.767825D-01
# MO Center= 4.0D-01, 1.3D-01, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.312394 3 C s 43 -9.184745 2 C s
# 130 -7.287285 5 O s 126 5.359099 5 O s
# 97 5.292959 4 O s 39 -5.149482 2 C s
# 68 3.903856 3 C s 187 3.217178 8 H s
# 64 -2.770823 3 C s 74 -2.726156 3 C py
#
# Vector 76 Occ=0.000000D+00 E= 1.007825D+00
# MO Center= 4.3D-01, 2.1D-01, -6.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.088620 2 C s 68 -8.825516 3 C s
# 130 3.965212 5 O s 43 2.851628 2 C s
# 70 2.777325 3 C py 69 2.752577 3 C px
# 97 -2.610107 4 O s 72 -2.523797 3 C s
# 64 2.220357 3 C s 14 -1.898025 1 F s
#
# Vector 77 Occ=0.000000D+00 E= 1.012084D+00
# MO Center= 7.2D-01, 6.0D-01, -8.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.245719 5 O s 72 1.886934 3 C s
# 97 1.577085 4 O s 128 -1.522123 5 O py
# 68 1.449003 3 C s 101 -1.451575 4 O s
# 41 -1.439395 2 C py 98 -1.383896 4 O px
# 42 -1.227312 2 C pz 85 -1.223291 3 C dyy
#
# Vector 78 Occ=0.000000D+00 E= 1.039271D+00
# MO Center= 9.9D-01, 5.9D-01, -8.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 101 -4.429358 4 O s 97 4.054132 4 O s
# 68 3.193794 3 C s 39 -2.645431 2 C s
# 130 2.265980 5 O s 43 -1.996760 2 C s
# 159 1.862961 6 F s 41 -1.595417 2 C py
# 64 -1.465404 3 C s 85 -1.446587 3 C dyy
#
# Vector 79 Occ=0.000000D+00 E= 1.049981D+00
# MO Center= 6.0D-01, 5.7D-01, -3.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.593275 5 O s 72 5.859619 3 C s
# 39 5.287539 2 C s 43 -4.728805 2 C s
# 101 -3.745688 4 O s 70 3.433635 3 C py
# 129 3.363859 5 O pz 68 -3.313640 3 C s
# 69 3.258449 3 C px 71 2.844947 3 C pz
#
# Vector 80 Occ=0.000000D+00 E= 1.069603D+00
# MO Center= 9.7D-01, 7.9D-01, -1.7D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.431381 5 O s 101 3.541042 4 O s
# 68 -3.015717 3 C s 130 -2.826575 5 O s
# 41 -2.405555 2 C py 97 -1.864841 4 O s
# 14 -1.765866 1 F s 75 -1.730836 3 C pz
# 42 -1.674622 2 C pz 99 -1.611036 4 O py
#
# Vector 81 Occ=0.000000D+00 E= 1.090183D+00
# MO Center= 2.6D-01, 4.2D-01, -2.9D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 -4.846913 4 O s 68 4.509511 3 C s
# 126 -3.419647 5 O s 72 -3.048719 3 C s
# 130 2.988493 5 O s 155 2.259623 6 F s
# 55 2.061040 2 C dxz 41 -1.960473 2 C py
# 98 1.740740 4 O px 70 1.479058 3 C py
#
# Vector 82 Occ=0.000000D+00 E= 1.106898D+00
# MO Center= 1.1D+00, 8.0D-02, -5.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 7.666683 3 C s 126 6.151640 5 O s
# 43 -5.677373 2 C s 68 -5.004045 3 C s
# 97 3.991253 4 O s 39 3.576042 2 C s
# 130 -2.206642 5 O s 41 2.190678 2 C py
# 74 -1.955097 3 C py 101 -1.779825 4 O s
#
# Vector 83 Occ=0.000000D+00 E= 1.119346D+00
# MO Center= 1.8D-01, 9.7D-02, 5.5D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.568789 4 O s 39 -4.663880 2 C s
# 42 2.913511 2 C pz 69 -2.630861 3 C px
# 43 -2.461729 2 C s 68 -2.354358 3 C s
# 72 2.261261 3 C s 70 -2.194105 3 C py
# 176 -2.186628 7 H s 53 1.859129 2 C dxx
#
# Vector 84 Occ=0.000000D+00 E= 1.136791D+00
# MO Center= 4.8D-01, 3.0D-01, -3.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.641421 5 O s 39 -4.718531 2 C s
# 43 -4.560151 2 C s 72 4.173985 3 C s
# 71 3.658216 3 C pz 14 2.553830 1 F s
# 129 1.999318 5 O pz 97 1.806554 4 O s
# 122 -1.491530 5 O s 100 -1.372782 4 O pz
#
# Vector 85 Occ=0.000000D+00 E= 1.167260D+00
# MO Center= 3.6D-01, 1.4D-01, -2.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 5.783496 3 C s 43 -5.115688 2 C s
# 39 4.153477 2 C s 101 -3.247616 4 O s
# 69 2.830494 3 C px 97 -2.600778 4 O s
# 70 2.573432 3 C py 42 -2.479993 2 C pz
# 57 -2.449005 2 C dyz 10 2.407078 1 F s
#
# Vector 86 Occ=0.000000D+00 E= 1.210615D+00
# MO Center= 1.2D-01, -4.1D-01, 8.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.189410 1 F s 41 4.844053 2 C py
# 159 -3.373388 6 F s 42 3.090964 2 C pz
# 68 2.912629 3 C s 39 -2.570650 2 C s
# 43 -2.505296 2 C s 72 2.354859 3 C s
# 10 1.613250 1 F s 54 -1.528764 2 C dxy
#
# Vector 87 Occ=0.000000D+00 E= 1.239524D+00
# MO Center= 4.1D-02, -4.0D-01, 3.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.824381 3 C s 40 -4.774484 2 C px
# 39 -4.702770 2 C s 42 4.359692 2 C pz
# 159 -3.384368 6 F s 126 -2.868803 5 O s
# 54 -2.263259 2 C dxy 155 -2.171031 6 F s
# 70 -2.075973 3 C py 43 1.549592 2 C s
#
# Vector 88 Occ=0.000000D+00 E= 1.261172D+00
# MO Center= 2.9D-01, -1.7D-02, 9.2D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 9.852953 4 O s 68 -8.599127 3 C s
# 126 -4.715464 5 O s 69 -4.010912 3 C px
# 71 -3.922961 3 C pz 39 3.736044 2 C s
# 70 -3.537222 3 C py 101 2.804586 4 O s
# 99 -2.124405 4 O py 83 -2.007809 3 C dxy
#
# Vector 89 Occ=0.000000D+00 E= 1.307030D+00
# MO Center= -7.5D-01, -6.1D-01, 2.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.686432 3 C s 14 3.785070 1 F s
# 43 -3.182622 2 C s 10 -2.949567 1 F s
# 71 -2.835367 3 C pz 155 2.777245 6 F s
# 126 -2.231345 5 O s 40 1.988196 2 C px
# 68 -1.902030 3 C s 130 -1.462706 5 O s
#
# Vector 90 Occ=0.000000D+00 E= 1.321865D+00
# MO Center= -4.4D-01, -9.6D-01, 5.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.476165 2 C s 72 -5.653407 3 C s
# 68 -4.871863 3 C s 14 -4.148181 1 F s
# 10 2.676773 1 F s 178 -2.022960 7 H s
# 159 -1.869847 6 F s 155 1.632060 6 F s
# 53 1.498623 2 C dxx 12 -1.344507 1 F py
#
# Vector 91 Occ=0.000000D+00 E= 1.326142D+00
# MO Center= -5.6D-01, -2.3D-01, 8.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.077356 2 C s 72 -5.452544 3 C s
# 155 5.425204 6 F s 159 -3.675525 6 F s
# 10 -3.020878 1 F s 68 2.981841 3 C s
# 41 -2.895007 2 C py 71 2.322531 3 C pz
# 126 2.277792 5 O s 45 1.777542 2 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.348991D+00
# MO Center= -2.9D-01, -6.7D-02, 2.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.919522 3 C s 39 -4.180595 2 C s
# 64 -3.761755 3 C s 82 -2.628136 3 C dxx
# 87 -2.580239 3 C dzz 85 -2.500030 3 C dyy
# 10 2.425654 1 F s 41 2.314261 2 C py
# 43 1.662487 2 C s 35 1.619445 2 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.384154D+00
# MO Center= -1.0D+00, -1.8D-01, 7.0D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.554597 3 C s 72 -2.694532 3 C s
# 43 2.278698 2 C s 46 -1.956004 2 C pz
# 178 1.437232 7 H s 158 -1.308309 6 F pz
# 42 1.123711 2 C pz 187 -1.107281 8 H s
# 69 -1.099286 3 C px 159 -1.102940 6 F s
#
# Vector 94 Occ=0.000000D+00 E= 1.398460D+00
# MO Center= -5.3D-01, -9.0D-01, 8.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.203273 3 C s 40 2.591934 2 C px
# 187 2.361943 8 H s 130 -2.130536 5 O s
# 72 1.976241 3 C s 39 -1.875289 2 C s
# 101 -1.677836 4 O s 155 1.611709 6 F s
# 71 -1.436915 3 C pz 126 -1.427804 5 O s
#
# Vector 95 Occ=0.000000D+00 E= 1.412666D+00
# MO Center= -3.5D-01, -2.8D-01, 2.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 11.273568 3 C s 39 3.857958 2 C s
# 64 -3.343760 3 C s 82 -2.780642 3 C dxx
# 40 -2.758123 2 C px 85 -2.651285 3 C dyy
# 87 -2.494824 3 C dzz 130 -2.466379 5 O s
# 159 -1.959611 6 F s 97 1.899927 4 O s
#
# Vector 96 Occ=0.000000D+00 E= 1.436222D+00
# MO Center= -4.1D-01, -5.5D-01, 4.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.930923 1 F s 155 2.938882 6 F s
# 35 -2.184073 2 C s 56 -1.899197 2 C dyy
# 64 1.905533 3 C s 68 -1.899374 3 C s
# 72 1.892824 3 C s 87 1.739057 3 C dzz
# 126 -1.686799 5 O s 176 1.616972 7 H s
#
# Vector 97 Occ=0.000000D+00 E= 1.451135D+00
# MO Center= 1.1D-01, -2.4D-01, -1.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.964756 2 C s 68 9.340023 3 C s
# 101 -3.946583 4 O s 130 -3.165922 5 O s
# 64 -3.110767 3 C s 87 -3.121576 3 C dzz
# 72 3.004583 3 C s 69 2.555173 3 C px
# 82 -2.521887 3 C dxx 10 -2.340119 1 F s
#
# Vector 98 Occ=0.000000D+00 E= 1.472775D+00
# MO Center= 3.6D-01, -6.7D-01, 1.2D+00, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.197442 2 C s 72 -6.337992 3 C s
# 177 -5.221721 7 H s 176 -4.800161 7 H s
# 42 4.322429 2 C pz 55 2.895124 2 C dxz
# 68 2.838936 3 C s 40 2.730318 2 C px
# 35 2.343871 2 C s 44 2.327190 2 C px
#
# Vector 99 Occ=0.000000D+00 E= 1.495566D+00
# MO Center= 1.8D-01, 8.3D-02, -1.7D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.716353 2 C s 68 -8.670845 3 C s
# 97 -4.039154 4 O s 10 -3.227133 1 F s
# 42 -3.132333 2 C pz 87 3.140650 3 C dzz
# 69 3.085337 3 C px 64 2.976834 3 C s
# 70 2.906853 3 C py 40 -1.841872 2 C px
#
# Vector 100 Occ=0.000000D+00 E= 1.518462D+00
# MO Center= -2.0D-01, -2.0D-01, 3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 19.203070 2 C s 35 -6.745697 2 C s
# 58 -5.030625 2 C dzz 53 -4.923402 2 C dxx
# 68 -4.654289 3 C s 56 -4.457547 2 C dyy
# 14 -4.120051 1 F s 159 -2.906005 6 F s
# 10 1.837429 1 F s 176 1.830532 7 H s
#
# Vector 101 Occ=0.000000D+00 E= 1.533581D+00
# MO Center= 1.7D-01, -4.0D-02, -5.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.559402 2 C s 68 6.648820 3 C s
# 130 -4.596015 5 O s 187 2.915008 8 H s
# 85 -2.242198 3 C dyy 126 -2.226042 5 O s
# 159 -2.020312 6 F s 71 -2.009095 3 C pz
# 56 -1.975508 2 C dyy 10 1.884473 1 F s
#
# Vector 102 Occ=0.000000D+00 E= 1.591760D+00
# MO Center= 1.5D-01, 6.7D-02, -2.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 21.065261 2 C s 68 -7.988943 3 C s
# 35 -5.977266 2 C s 58 -4.457848 2 C dzz
# 53 -4.076773 2 C dxx 56 -3.836620 2 C dyy
# 159 -3.287039 6 F s 14 -3.167810 1 F s
# 97 -2.769352 4 O s 40 -2.720128 2 C px
#
# Vector 103 Occ=0.000000D+00 E= 1.658608D+00
# MO Center= 1.2D-01, 2.8D-01, -1.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 3.763215 6 F s 10 2.373222 1 F s
# 42 1.954459 2 C pz 68 -1.952031 3 C s
# 72 -1.919783 3 C s 43 1.863161 2 C s
# 58 -1.807176 2 C dzz 39 1.649830 2 C s
# 130 1.614084 5 O s 56 -1.498665 2 C dyy
#
# Vector 104 Occ=0.000000D+00 E= 1.736366D+00
# MO Center= 3.2D-01, 3.0D-01, -1.0D+00, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.986182 3 C s 39 -1.236015 2 C s
# 87 -1.167578 3 C dzz 64 -1.094276 3 C s
# 97 1.058767 4 O s 155 -1.013230 6 F s
# 69 -0.854460 3 C px 142 0.732284 5 O dxz
# 53 0.717131 2 C dxx 127 0.670753 5 O px
#
# Vector 105 Occ=0.000000D+00 E= 1.783359D+00
# MO Center= 7.8D-01, 5.6D-01, -2.5D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.766671 2 C s 68 -4.625782 3 C s
# 35 -4.052855 2 C s 97 -3.315290 4 O s
# 87 3.043377 3 C dzz 58 -2.873635 2 C dzz
# 56 -2.690182 2 C dyy 64 2.572202 3 C s
# 53 -2.388125 2 C dxx 159 -2.207346 6 F s
#
# Vector 106 Occ=0.000000D+00 E= 1.931728D+00
# MO Center= 7.6D-02, 1.4D-01, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.920273 2 C s 40 -1.318645 2 C px
# 10 -1.052803 1 F s 70 1.030204 3 C py
# 126 1.009122 5 O s 159 -0.978851 6 F s
# 42 -0.971854 2 C pz 84 0.899795 3 C dxz
# 86 -0.874727 3 C dyz 142 0.844599 5 O dxz
#
# Vector 107 Occ=0.000000D+00 E= 1.943034D+00
# MO Center= -1.2D-01, -3.4D-01, -4.8D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.730069 2 C s 68 -1.714610 3 C s
# 10 -1.365201 1 F s 70 1.304006 3 C py
# 176 -1.195408 7 H s 40 1.158380 2 C px
# 144 1.086898 5 O dyz 71 -1.044633 3 C pz
# 72 0.890857 3 C s 85 0.894759 3 C dyy
#
# Vector 108 Occ=0.000000D+00 E= 2.011127D+00
# MO Center= -6.1D-01, -4.6D-01, 5.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 1.263832 4 O s 71 -0.967966 3 C pz
# 72 0.953658 3 C s 26 0.801200 1 F dxz
# 41 0.669698 2 C py 69 -0.667345 3 C px
# 28 -0.656874 1 F dyz 87 -0.640527 3 C dzz
# 43 -0.631675 2 C s 130 -0.571397 5 O s
#
# Vector 109 Occ=0.000000D+00 E= 2.050288D+00
# MO Center= -1.9D-01, 1.8D-01, 6.4D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.381486 2 C s 186 2.497312 8 H s
# 126 -2.406946 5 O s 68 -2.088217 3 C s
# 43 1.292452 2 C s 187 -1.297273 8 H s
# 128 1.202800 5 O py 130 1.032114 5 O s
# 71 -0.898699 3 C pz 192 0.849121 8 H px
#
# Vector 110 Occ=0.000000D+00 E= 2.100117D+00
# MO Center= -3.5D-03, 9.7D-02, 6.7D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.268680 3 C s 82 -1.063078 3 C dxx
# 84 -0.909914 3 C dxz 142 -0.858610 5 O dxz
# 71 0.830588 3 C pz 126 0.823553 5 O s
# 86 0.792210 3 C dyz 127 -0.724028 5 O px
# 26 0.718108 1 F dxz 114 0.700245 4 O dyy
#
# Vector 111 Occ=0.000000D+00 E= 2.129364D+00
# MO Center= 1.2D-02, -2.7D-01, -3.9D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 -4.531268 8 H s 126 4.119822 5 O s
# 39 3.296533 2 C s 128 -2.177274 5 O py
# 127 -2.064111 5 O px 130 -1.801390 5 O s
# 72 1.632020 3 C s 187 1.630212 8 H s
# 193 -1.626674 8 H py 141 1.392295 5 O dxy
#
# Vector 112 Occ=0.000000D+00 E= 2.155339D+00
# MO Center= -3.9D-01, -5.1D-01, 1.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 2.170993 8 H s 130 2.056025 5 O s
# 187 -1.574367 8 H s 68 -1.483662 3 C s
# 39 -1.273182 2 C s 71 1.265493 3 C pz
# 129 1.108662 5 O pz 54 -1.053445 2 C dxy
# 128 1.018538 5 O py 72 -1.000814 3 C s
#
# Vector 113 Occ=0.000000D+00 E= 2.212648D+00
# MO Center= -3.7D-01, -1.3D-01, 5.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.821631 3 C s 57 -1.612457 2 C dyz
# 82 -1.330040 3 C dxx 58 1.274642 2 C dzz
# 83 -1.253619 3 C dxy 176 -1.181712 7 H s
# 126 -1.063472 5 O s 54 -0.978600 2 C dxy
# 39 -0.930798 2 C s 10 0.835060 1 F s
#
# Vector 114 Occ=0.000000D+00 E= 2.286259D+00
# MO Center= 1.2D-01, 5.9D-02, -9.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 9.303379 5 O s 39 -4.838085 2 C s
# 129 3.994402 5 O pz 43 -3.887797 2 C s
# 72 3.821911 3 C s 71 3.738357 3 C pz
# 64 -2.680188 3 C s 87 -2.383912 3 C dzz
# 84 -1.789728 3 C dxz 101 -1.751470 4 O s
#
# Vector 115 Occ=0.000000D+00 E= 2.359363D+00
# MO Center= -5.9D-02, -2.4D-01, -1.0D+00, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 7.087782 5 O s 186 -5.670728 8 H s
# 72 3.374920 3 C s 128 -3.363823 5 O py
# 43 -3.131230 2 C s 127 -2.660941 5 O px
# 39 1.956191 2 C s 70 1.849948 3 C py
# 101 -1.763039 4 O s 141 1.770735 5 O dxy
#
# Vector 116 Occ=0.000000D+00 E= 2.468742D+00
# MO Center= 1.4D-02, 1.4D-01, 3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.027990 4 O s 70 -2.259970 3 C py
# 55 2.155983 2 C dxz 39 -2.135343 2 C s
# 99 -2.131735 4 O py 69 -1.878554 3 C px
# 101 1.854454 4 O s 41 -1.842390 2 C py
# 83 -1.647656 3 C dxy 176 -1.646678 7 H s
#
# Vector 117 Occ=0.000000D+00 E= 2.484480D+00
# MO Center= -3.0D-01, -3.5D-01, 5.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 3.080561 4 O s 54 2.381789 2 C dxy
# 68 -2.298632 3 C s 41 -1.828827 2 C py
# 39 -1.748069 2 C s 69 -1.714491 3 C px
# 155 1.649516 6 F s 101 1.604635 4 O s
# 10 -1.534880 1 F s 159 1.532427 6 F s
#
# Vector 118 Occ=0.000000D+00 E= 2.539307D+00
# MO Center= 5.5D-01, 4.4D-01, -1.7D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 7.632125 4 O s 39 -4.083626 2 C s
# 43 -3.684600 2 C s 72 3.686254 3 C s
# 69 -3.117266 3 C px 70 -3.072805 3 C py
# 64 -2.795533 3 C s 98 -2.798652 4 O px
# 99 -2.594427 4 O py 130 -2.377583 5 O s
#
# Vector 119 Occ=0.000000D+00 E= 2.552185D+00
# MO Center= 6.4D-01, 5.1D-01, -5.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.096769 4 O s 68 -2.572405 3 C s
# 86 2.366202 3 C dyz 186 -2.219148 8 H s
# 84 1.919691 3 C dxz 100 -1.716372 4 O pz
# 64 -1.695535 3 C s 98 -1.651553 4 O px
# 99 -1.528368 4 O py 130 -1.535028 5 O s
#
# Vector 120 Occ=0.000000D+00 E= 2.600163D+00
# MO Center= -3.2D-01, -5.1D-01, 2.4D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 2.644360 7 H s 155 1.620065 6 F s
# 58 -1.586458 2 C dzz 83 1.539317 3 C dxy
# 42 -1.489137 2 C pz 55 -1.359607 2 C dxz
# 54 1.344568 2 C dxy 159 1.255294 6 F s
# 82 1.228714 3 C dxx 84 1.182694 3 C dxz
#
# Vector 121 Occ=0.000000D+00 E= 2.642008D+00
# MO Center= -3.1D-01, -3.7D-01, 1.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 2.781041 5 O s 155 -2.185964 6 F s
# 10 -2.025263 1 F s 40 -2.002530 2 C px
# 43 1.841747 2 C s 129 1.727145 5 O pz
# 57 1.621050 2 C dyz 56 1.485793 2 C dyy
# 71 1.411275 3 C pz 14 -1.229653 1 F s
#
# Vector 122 Occ=0.000000D+00 E= 2.737979D+00
# MO Center= -8.4D-02, -1.8D-01, -1.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.500566 5 O s 10 -1.844740 1 F s
# 86 1.639322 3 C dyz 87 -1.611763 3 C dzz
# 70 1.463389 3 C py 35 1.425354 2 C s
# 42 -1.340579 2 C pz 53 1.252137 2 C dxx
# 130 -1.249535 5 O s 101 -1.224872 4 O s
#
# Vector 123 Occ=0.000000D+00 E= 2.763661D+00
# MO Center= 1.1D-01, -5.0D-01, 6.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.044603 2 C s 176 -4.061242 7 H s
# 68 -2.728241 3 C s 43 -2.519504 2 C s
# 72 2.370257 3 C s 40 2.179444 2 C px
# 126 1.841252 5 O s 84 -1.626369 3 C dxz
# 186 -1.497090 8 H s 57 -1.402220 2 C dyz
#
# Vector 124 Occ=0.000000D+00 E= 2.841396D+00
# MO Center= 2.9D-01, -2.5D-01, 3.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 176 3.857612 7 H s 35 -2.095393 2 C s
# 84 -1.807073 3 C dxz 58 -1.729606 2 C dzz
# 42 -1.554447 2 C pz 155 1.439176 6 F s
# 182 -1.305324 7 H px 86 -1.216072 3 C dyz
# 54 1.157086 2 C dxy 68 -1.156659 3 C s
#
# Vector 125 Occ=0.000000D+00 E= 2.890966D+00
# MO Center= 3.0D-01, 9.2D-02, -7.8D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.399207 2 C s 126 1.319044 5 O s
# 68 -1.257977 3 C s 65 -1.244274 3 C px
# 66 1.137144 3 C py 97 1.016862 4 O s
# 53 0.890390 2 C dxx 72 0.867455 3 C s
# 71 -0.839433 3 C pz 69 0.830090 3 C px
#
# Vector 126 Occ=0.000000D+00 E= 3.002244D+00
# MO Center= 2.5D-01, -5.8D-02, 9.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.450200 5 O s 97 3.197490 4 O s
# 68 -2.165337 3 C s 72 2.117121 3 C s
# 83 -1.801626 3 C dxy 43 -1.556980 2 C s
# 130 -1.543911 5 O s 10 1.413187 1 F s
# 155 1.255245 6 F s 64 -1.104615 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.105070D+00
# MO Center= 8.9D-01, 7.7D-01, -7.1D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 8.370861 4 O s 126 -5.950273 5 O s
# 130 2.956112 5 O s 114 -2.308125 4 O dyy
# 111 -2.295075 4 O dxx 116 -2.131068 4 O dzz
# 101 -1.989650 4 O s 143 1.810485 5 O dyy
# 140 1.784902 5 O dxx 93 -1.737336 4 O s
#
# Vector 128 Occ=0.000000D+00 E= 3.157070D+00
# MO Center= 6.9D-01, 5.3D-01, -8.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.858346 4 O s 72 4.001001 3 C s
# 126 3.966732 5 O s 43 -2.907122 2 C s
# 130 -2.745957 5 O s 39 -2.149760 2 C s
# 101 -2.119518 4 O s 116 -1.790626 4 O dzz
# 111 -1.663041 4 O dxx 114 -1.666803 4 O dyy
#
# Vector 129 Occ=0.000000D+00 E= 3.261171D+00
# MO Center= 2.9D-01, -3.8D-02, 1.1D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.443230 3 C s 155 -1.510944 6 F s
# 41 1.362383 2 C py 54 -1.221506 2 C dxy
# 80 1.177271 3 C dyz 86 -1.162309 3 C dyz
# 72 1.130437 3 C s 14 1.102304 1 F s
# 43 -1.082648 2 C s 97 -1.046590 4 O s
#
# Vector 130 Occ=0.000000D+00 E= 3.296125D+00
# MO Center= 2.7D-01, -3.4D-02, 1.9D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.480552 2 C s 176 2.295897 7 H s
# 35 -2.252949 2 C s 10 1.535456 1 F s
# 55 -1.469749 2 C dxz 56 -1.345153 2 C dyy
# 159 -1.334571 6 F s 58 -1.270757 2 C dzz
# 126 1.073929 5 O s 41 1.049866 2 C py
#
# Vector 131 Occ=0.000000D+00 E= 3.331524D+00
# MO Center= 5.2D-01, 3.3D-01, -3.1D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 1.091205 5 O s 39 -0.951702 2 C s
# 79 0.902540 3 C dyy 76 -0.894168 3 C dxx
# 82 0.808105 3 C dxx 84 -0.611937 3 C dxz
# 83 0.589374 3 C dxy 155 0.543010 6 F s
# 78 0.526540 3 C dxz 177 -0.517880 7 H s
#
# Vector 132 Occ=0.000000D+00 E= 3.370334D+00
# MO Center= 1.5D-01, -2.2D-01, 3.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.712904 2 C s 68 -3.140976 3 C s
# 176 2.153543 7 H s 42 -2.056007 2 C pz
# 55 -1.916296 2 C dxz 54 1.683046 2 C dxy
# 71 -1.444515 3 C pz 35 -1.267802 2 C s
# 38 -1.206204 2 C pz 87 -1.166329 3 C dzz
#
# Vector 133 Occ=0.000000D+00 E= 3.417349D+00
# MO Center= 2.4D-01, -4.8D-02, 1.9D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.299872 3 C s 126 2.299816 5 O s
# 86 -1.967182 3 C dyz 72 1.785741 3 C s
# 58 -1.605773 2 C dzz 35 -1.583876 2 C s
# 130 -1.401955 5 O s 43 -1.252966 2 C s
# 57 -1.166461 2 C dyz 67 1.128208 3 C pz
#
# Vector 134 Occ=0.000000D+00 E= 3.446470D+00
# MO Center= 1.7D-01, -1.5D-01, 1.5D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 2.190426 2 C px 126 -2.046111 5 O s
# 68 1.795111 3 C s 64 -1.784072 3 C s
# 155 1.352345 6 F s 54 1.338790 2 C dxy
# 85 -1.327448 3 C dyy 176 -1.291287 7 H s
# 97 1.242442 4 O s 159 1.208214 6 F s
#
# Vector 135 Occ=0.000000D+00 E= 3.495922D+00
# MO Center= 2.3D-01, -4.4D-02, 1.8D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 4.209233 5 O s 97 -2.708504 4 O s
# 67 2.029334 3 C pz 71 1.936429 3 C pz
# 84 -1.849358 3 C dxz 83 1.827565 3 C dxy
# 57 1.793648 2 C dyz 43 1.783462 2 C s
# 58 -1.542824 2 C dzz 129 1.374794 5 O pz
#
# Vector 136 Occ=0.000000D+00 E= 3.539796D+00
# MO Center= 2.4D-01, 1.8D-03, 1.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.860860 3 C s 57 2.110985 2 C dyz
# 41 -2.023406 2 C py 72 -2.002706 3 C s
# 53 -1.943685 2 C dxx 176 1.912586 7 H s
# 40 -1.814023 2 C px 43 1.822458 2 C s
# 35 -1.729828 2 C s 86 -1.670564 3 C dyz
#
# Vector 137 Occ=0.000000D+00 E= 3.564969D+00
# MO Center= 7.9D-02, -2.2D-01, 2.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 5.496189 5 O s 97 -3.341014 4 O s
# 69 2.149143 3 C px 70 2.099650 3 C py
# 43 -1.994313 2 C s 186 -1.851914 8 H s
# 72 1.773684 3 C s 129 1.681103 5 O pz
# 71 1.453111 3 C pz 58 1.434060 2 C dzz
#
# Vector 138 Occ=0.000000D+00 E= 3.649069D+00
# MO Center= 2.2D-01, -3.5D-02, 4.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.659497 3 C s 176 3.616698 7 H s
# 97 -3.213048 4 O s 155 -2.914696 6 F s
# 55 -2.629388 2 C dxz 40 -2.178172 2 C px
# 36 -1.897204 2 C px 83 1.732219 3 C dxy
# 39 1.626450 2 C s 84 1.533364 3 C dxz
#
# Vector 139 Occ=0.000000D+00 E= 3.687839D+00
# MO Center= 1.8D-01, -1.4D-01, -1.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.193473 2 C s 72 -3.026103 3 C s
# 176 -2.956820 7 H s 39 -2.312222 2 C s
# 42 2.136880 2 C pz 10 1.996740 1 F s
# 68 1.991786 3 C s 54 -1.671543 2 C dxy
# 38 1.575808 2 C pz 36 1.567609 2 C px
#
# Vector 140 Occ=0.000000D+00 E= 3.781994D+00
# MO Center= -3.3D-01, -4.7D-01, -1.5D+00, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.472138 2 C s 43 1.323378 2 C s
# 72 -0.961952 3 C s 189 -0.896911 8 H px
# 190 0.736150 8 H py 155 0.669798 6 F s
# 42 -0.568849 2 C pz 159 -0.549293 6 F s
# 83 0.513485 3 C dxy 193 -0.500634 8 H py
#
# Vector 141 Occ=0.000000D+00 E= 3.822469D+00
# MO Center= 3.6D-01, 8.3D-02, -8.8D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.423499 1 F s 68 2.502125 3 C s
# 39 -1.853353 2 C s 83 1.589154 3 C dxy
# 42 1.515846 2 C pz 77 -1.245732 3 C dxy
# 38 1.217094 2 C pz 97 1.216243 4 O s
# 155 -1.193433 6 F s 12 1.156163 1 F py
#
# Vector 142 Occ=0.000000D+00 E= 3.973482D+00
# MO Center= -2.9D-01, -4.1D-01, 5.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 5.407847 6 F s 10 -3.689711 1 F s
# 39 -1.905384 2 C s 72 -1.757225 3 C s
# 43 1.436044 2 C s 14 1.378249 1 F s
# 174 -1.331343 6 F dzz 172 -1.263594 6 F dyy
# 37 -1.177574 2 C py 156 1.107339 6 F px
#
# Vector 143 Occ=0.000000D+00 E= 4.001442D+00
# MO Center= 3.5D-01, -7.4D-01, 8.7D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.749711 1 F s 14 -2.051057 1 F s
# 41 -1.528815 2 C py 43 1.473002 2 C s
# 126 1.387861 5 O s 72 -1.190997 3 C s
# 71 1.022030 3 C pz 180 -1.013595 7 H py
# 159 0.942808 6 F s 42 -0.923734 2 C pz
#
# Vector 144 Occ=0.000000D+00 E= 4.037841D+00
# MO Center= 3.5D-01, -5.2D-01, 7.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.177778 1 F s 72 1.252390 3 C s
# 155 -1.233023 6 F s 43 -1.222493 2 C s
# 41 1.166055 2 C py 40 0.808675 2 C px
# 24 -0.777926 1 F dxx 126 0.776446 5 O s
# 12 0.746740 1 F py 179 0.723808 7 H px
#
# Vector 145 Occ=0.000000D+00 E= 4.071979D+00
# MO Center= -3.5D-01, -4.2D-01, 6.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.268872 1 F s 155 4.967145 6 F s
# 39 -3.520029 2 C s 43 3.234779 2 C s
# 68 3.217333 3 C s 126 -1.935940 5 O s
# 159 -1.945542 6 F s 72 -1.717563 3 C s
# 97 1.635302 4 O s 42 1.608111 2 C pz
#
# Vector 146 Occ=0.000000D+00 E= 4.169773D+00
# MO Center= -3.4D-01, -4.4D-01, -8.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.580923 6 F s 39 1.982487 2 C s
# 187 1.965095 8 H s 97 -1.618247 4 O s
# 130 -1.617348 5 O s 70 1.336773 3 C py
# 14 -1.315684 1 F s 43 1.146215 2 C s
# 42 -1.058448 2 C pz 10 0.999163 1 F s
#
# Vector 147 Occ=0.000000D+00 E= 4.189338D+00
# MO Center= -1.7D-01, -4.4D-01, -1.2D+00, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.814927 2 C s 68 -1.879246 3 C s
# 42 -1.655024 2 C pz 10 -1.582920 1 F s
# 126 1.168189 5 O s 97 -1.147231 4 O s
# 87 1.054252 3 C dzz 14 -0.996165 1 F s
# 86 -0.939838 3 C dyz 141 -0.938272 5 O dxy
#
# Vector 148 Occ=0.000000D+00 E= 4.286665D+00
# MO Center= -5.8D-01, -7.1D-01, 5.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.159168 1 F s 37 -1.514428 2 C py
# 14 -1.484117 1 F s 68 -1.490919 3 C s
# 155 -1.364426 6 F s 27 -1.271132 1 F dyy
# 72 -1.168221 3 C s 159 1.134549 6 F s
# 48 1.025930 2 C dxy 43 0.992035 2 C s
#
# Vector 149 Occ=0.000000D+00 E= 4.313210D+00
# MO Center= -1.2D-01, -1.8D-01, 1.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.434882 2 C s 72 -2.356118 3 C s
# 68 -2.098835 3 C s 97 1.607694 4 O s
# 10 1.546090 1 F s 14 -1.459171 1 F s
# 155 1.335029 6 F s 38 1.303611 2 C pz
# 159 -1.284404 6 F s 39 1.244490 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 4.872884D+00
# MO Center= 3.5D-01, -5.4D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.488122 2 C s 72 -2.398911 3 C s
# 177 -1.222959 7 H s 49 -1.102468 2 C dxz
# 39 -1.079900 2 C s 38 -0.948921 2 C pz
# 36 -0.941566 2 C px 68 0.895218 3 C s
# 181 -0.876012 7 H pz 58 0.826581 2 C dzz
#
# Vector 151 Occ=0.000000D+00 E= 4.959854D+00
# MO Center= 3.7D-01, 3.0D-01, -1.4D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 123 1.066129 5 O px 124 -0.910859 5 O py
# 119 -0.866856 5 O px 127 -0.745370 5 O px
# 120 0.739867 5 O py 43 -0.583795 2 C s
# 128 0.568434 5 O py 94 -0.457184 4 O px
# 176 0.453312 7 H s 42 -0.431244 2 C pz
#
# Vector 152 Occ=0.000000D+00 E= 5.012813D+00
# MO Center= 1.2D+00, 1.0D+00, -4.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 94 1.048448 4 O px 95 -0.984566 4 O py
# 90 -0.841629 4 O px 91 0.792304 4 O py
# 98 -0.742008 4 O px 99 0.638908 4 O py
# 123 0.492397 5 O px 124 -0.442438 5 O py
# 127 -0.419506 5 O px 73 -0.403806 3 C px
#
# Vector 153 Occ=0.000000D+00 E= 5.157794D+00
# MO Center= 1.3D+00, 1.1D+00, -2.2D-01, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 1.870795 3 C pz 96 1.603030 4 O pz
# 126 1.588437 5 O s 39 -1.220523 2 C s
# 92 -1.215385 4 O pz 130 1.017040 5 O s
# 100 -0.921893 4 O pz 84 -0.870100 3 C dxz
# 86 -0.713972 3 C dyz 72 -0.708377 3 C s
#
# Vector 154 Occ=0.000000D+00 E= 5.565683D+00
# MO Center= 1.8D-01, 8.0D-02, -1.4D+00, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 125 1.592092 5 O pz 68 1.478643 3 C s
# 64 -1.229736 3 C s 186 -1.084097 8 H s
# 121 -1.061069 5 O pz 84 -0.966399 3 C dxz
# 87 -0.939550 3 C dzz 97 0.934837 4 O s
# 72 -0.914178 3 C s 67 0.844873 3 C pz
#
# Vector 155 Occ=0.000000D+00 E= 5.950522D+00
# MO Center= 4.4D-01, 3.1D-01, -1.1D+00, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 1.836300 3 C s 64 -1.560435 3 C s
# 124 1.115410 5 O py 186 1.084068 8 H s
# 123 1.037093 5 O px 141 -0.945134 5 O dxy
# 84 -0.907980 3 C dxz 95 -0.885205 4 O py
# 86 -0.876301 3 C dyz 94 -0.837139 4 O px
#
# Vector 156 Occ=0.000000D+00 E= 6.294286D+00
# MO Center= -3.7D-01, -2.9D-01, 3.8D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.555222 2 C s 43 1.541074 2 C s
# 65 0.914995 3 C px 7 -0.889377 1 F px
# 159 -0.876828 6 F s 66 0.870528 3 C py
# 83 0.821399 3 C dxy 97 -0.810445 4 O s
# 35 -0.790188 2 C s 64 0.788280 3 C s
#
# Vector 157 Occ=0.000000D+00 E= 6.309440D+00
# MO Center= -9.5D-02, -5.9D-02, 1.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 1.252438 3 C px 66 1.183996 3 C py
# 83 1.093541 3 C dxy 95 0.935140 4 O py
# 67 0.920984 3 C pz 94 0.914716 4 O px
# 112 -0.899672 4 O dxy 97 -0.814825 4 O s
# 64 0.760724 3 C s 43 -0.748955 2 C s
#
# Vector 158 Occ=0.000000D+00 E= 6.334000D+00
# MO Center= -8.5D-01, 3.3D-01, 1.0D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.993412 2 C s 154 -1.216559 6 F pz
# 150 0.968860 6 F pz 43 0.921646 2 C s
# 158 0.915913 6 F pz 152 -0.847518 6 F px
# 178 -0.814771 7 H s 14 -0.803745 1 F s
# 46 0.685175 2 C pz 148 0.688138 6 F px
#
# Vector 159 Occ=0.000000D+00 E= 6.343112D+00
# MO Center= -7.7D-01, -6.9D-01, 6.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 7 1.034025 1 F px 39 -0.977587 2 C s
# 153 -0.879310 6 F py 3 -0.827094 1 F px
# 11 -0.724558 1 F px 149 0.701132 6 F py
# 68 -0.651695 3 C s 159 0.636702 6 F s
# 157 0.590891 6 F py 72 -0.559394 3 C s
#
# Vector 160 Occ=0.000000D+00 E= 6.399866D+00
# MO Center= -4.1D-01, -1.1D+00, -3.6D-02, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 1.377800 1 F pz 72 -1.156594 3 C s
# 5 -1.088150 1 F pz 97 0.986221 4 O s
# 13 -0.932579 1 F pz 83 -0.868607 3 C dxy
# 65 -0.732499 3 C px 43 0.715327 2 C s
# 66 -0.708061 3 C py 187 0.691929 8 H s
#
# Vector 161 Occ=0.000000D+00 E= 6.521152D+00
# MO Center= -6.9D-01, -4.7D-01, 7.0D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.627662 2 C s 43 1.441892 2 C s
# 97 -0.991315 4 O s 68 -0.952219 3 C s
# 8 0.930752 1 F py 35 -0.916748 2 C s
# 14 -0.890224 1 F s 159 -0.868682 6 F s
# 152 0.843083 6 F px 70 0.817292 3 C py
#
# Vector 162 Occ=0.000000D+00 E= 6.694520D+00
# MO Center= -2.1D-01, -2.6D-01, 2.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -0.966675 3 C s 8 0.950199 1 F py
# 43 0.913099 2 C s 39 0.781689 2 C s
# 83 0.736510 3 C dxy 97 -0.725171 4 O s
# 4 -0.713473 1 F py 107 -0.656921 4 O dxz
# 64 0.606576 3 C s 152 -0.591014 6 F px
#
# Vector 163 Occ=0.000000D+00 E= 6.752438D+00
# MO Center= 7.5D-01, 7.4D-01, -3.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -1.114612 4 O dyz 107 1.026344 4 O dxz
# 115 0.569429 4 O dyz 113 -0.527448 4 O dxz
# 39 -0.516907 2 C s 134 0.452007 5 O dxx
# 152 -0.442923 6 F px 155 0.427769 6 F s
# 154 0.351808 6 F pz 84 0.349118 3 C dxz
#
# Vector 164 Occ=0.000000D+00 E= 6.820128D+00
# MO Center= 7.5D-01, 6.4D-01, -9.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.667029 4 O dxx 136 -0.614591 5 O dxz
# 110 -0.596920 4 O dzz 138 0.587293 5 O dyz
# 97 -0.581441 4 O s 126 0.581410 5 O s
# 137 -0.576738 5 O dyy 70 0.557038 3 C py
# 134 0.518714 5 O dxx 130 0.474569 5 O s
#
# Vector 165 Occ=0.000000D+00 E= 6.831338D+00
# MO Center= 9.3D-01, 8.3D-01, -6.0D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.500874 2 C s 110 0.779309 4 O dzz
# 136 -0.776777 5 O dxz 108 -0.616561 4 O dyy
# 106 0.590215 4 O dxy 69 -0.533209 3 C px
# 35 -0.517338 2 C s 130 -0.498980 5 O s
# 97 0.470326 4 O s 114 0.469589 4 O dyy
#
# Vector 166 Occ=0.000000D+00 E= 6.950009D+00
# MO Center= 4.3D-01, 3.6D-01, -1.3D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 138 0.989458 5 O dyz 136 -0.873391 5 O dxz
# 39 0.733132 2 C s 144 -0.694819 5 O dyz
# 107 0.680154 4 O dxz 134 -0.652051 5 O dxx
# 84 0.639429 3 C dxz 142 0.611316 5 O dxz
# 109 -0.588426 4 O dyz 137 0.506201 5 O dyy
#
# Vector 167 Occ=0.000000D+00 E= 7.056046D+00
# MO Center= 1.1D+00, 9.7D-01, -4.9D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 105 0.871350 4 O dxx 108 -0.875440 4 O dyy
# 114 0.710849 4 O dyy 136 0.701008 5 O dxz
# 82 -0.673018 3 C dxx 111 -0.647076 4 O dxx
# 176 -0.614349 7 H s 142 -0.555291 5 O dxz
# 39 0.447572 2 C s 57 -0.427713 2 C dyz
#
# Vector 168 Occ=0.000000D+00 E= 7.130821D+00
# MO Center= 8.8D-01, 7.3D-01, -6.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 1.312325 3 C dxy 97 -1.205702 4 O s
# 85 1.132393 3 C dyy 107 1.090702 4 O dxz
# 109 1.067141 4 O dyz 39 0.976400 2 C s
# 113 -0.929001 4 O dxz 138 -0.924794 5 O dyz
# 115 -0.914261 4 O dyz 82 0.838418 3 C dxx
#
# Vector 169 Occ=0.000000D+00 E= 7.174114D+00
# MO Center= 6.6D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.705519 5 O s 97 -2.766219 4 O s
# 69 1.480630 3 C px 70 1.406458 3 C py
# 129 1.326695 5 O pz 71 1.230603 3 C pz
# 106 1.142328 4 O dxy 101 -1.062987 4 O s
# 130 1.019159 5 O s 135 -1.012209 5 O dxy
#
# Vector 170 Occ=0.000000D+00 E= 7.251230D+00
# MO Center= 8.9D-01, 7.6D-01, -8.0D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 126 3.977827 5 O s 97 3.577426 4 O s
# 72 2.546210 3 C s 43 -2.408595 2 C s
# 87 -1.824244 3 C dzz 68 1.665677 3 C s
# 64 -1.635282 3 C s 82 -1.642197 3 C dxx
# 85 -1.595449 3 C dyy 186 -1.580913 8 H s
#
# Vector 171 Occ=0.000000D+00 E= 7.330722D+00
# MO Center= 4.3D-01, 3.5D-01, -1.4D+00, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.363902 2 C s 97 -2.065912 4 O s
# 87 1.671119 3 C dzz 128 -1.273168 5 O py
# 127 -1.264508 5 O px 142 -1.257745 5 O dxz
# 126 -1.211764 5 O s 68 -1.182757 3 C s
# 35 -1.171424 2 C s 186 -1.169439 8 H s
#
# Vector 172 Occ=0.000000D+00 E= 7.446899D+00
# MO Center= 3.9D-01, 3.2D-01, -1.4D+00, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 186 1.586349 8 H s 86 -1.548204 3 C dyz
# 126 -1.493516 5 O s 84 -1.412580 3 C dxz
# 135 1.400746 5 O dxy 141 -1.370233 5 O dxy
# 145 0.899137 5 O dzz 113 -0.720139 4 O dxz
# 128 0.704746 5 O py 130 0.684400 5 O s
#
# Vector 173 Occ=0.000000D+00 E= 8.688408D+00
# MO Center= -7.6D-02, -4.4D-01, 6.9D-01, r^2= 6.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.719176 2 C s 35 5.443218 2 C s
# 47 -3.145791 2 C dxx 52 -3.148813 2 C dzz
# 50 -3.129849 2 C dyy 58 -3.119129 2 C dzz
# 53 -3.101710 2 C dxx 56 -3.033119 2 C dyy
# 31 -1.781725 2 C s 68 -1.619815 3 C s
#
# Vector 174 Occ=0.000000D+00 E= 8.788083D+00
# MO Center= 5.9D-01, 3.9D-01, -4.0D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.830606 3 C s 64 5.715896 3 C s
# 76 -3.084852 3 C dxx 79 -3.091066 3 C dyy
# 81 -3.057866 3 C dzz 82 -2.884856 3 C dxx
# 85 -2.845377 3 C dyy 87 -2.767099 3 C dzz
# 60 -1.737884 3 C s 130 -1.468786 5 O s
#
# Vector 175 Occ=0.000000D+00 E= 9.013585D+00
# MO Center= -8.5D-01, -5.6D-01, 7.5D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 0.820468 1 F dxz 167 -0.755784 6 F dyz
# 97 -0.677236 4 O s 165 -0.590570 6 F dxz
# 166 0.567361 6 F dyy 126 0.547383 5 O s
# 19 -0.522968 1 F dxy 22 -0.475739 1 F dyz
# 168 -0.474254 6 F dzz 23 -0.404289 1 F dzz
#
# Vector 176 Occ=0.000000D+00 E= 9.063205D+00
# MO Center= -8.9D-01, -3.6D-01, 8.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 167 0.899987 6 F dyz 164 0.781470 6 F dxy
# 20 0.555195 1 F dxz 22 -0.508064 1 F dyz
# 163 0.498112 6 F dxx 168 -0.491895 6 F dzz
# 18 -0.484233 1 F dxx 173 -0.436875 6 F dyz
# 97 -0.415725 4 O s 64 0.408780 3 C s
#
# Vector 177 Occ=0.000000D+00 E= 9.122905D+00
# MO Center= -8.2D-01, -6.5D-01, 6.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 20 1.145129 1 F dxz 176 -0.895112 7 H s
# 164 -0.817572 6 F dxy 55 0.648775 2 C dxz
# 26 -0.590922 1 F dxz 165 0.581057 6 F dxz
# 97 0.568540 4 O s 68 0.483701 3 C s
# 168 0.477683 6 F dzz 19 -0.462040 1 F dxy
#
# Vector 178 Occ=0.000000D+00 E= 9.135145D+00
# MO Center= -7.4D-01, -9.5D-01, 5.0D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 0.958578 3 C s 167 0.782925 6 F dyz
# 18 0.752791 1 F dxx 126 0.695693 5 O s
# 165 0.693364 6 F dxz 23 -0.688297 1 F dzz
# 39 0.579596 2 C s 20 0.489043 1 F dxz
# 19 -0.449057 1 F dxy 173 -0.414426 6 F dyz
#
# Vector 179 Occ=0.000000D+00 E= 9.156211D+00
# MO Center= -8.4D-01, -6.1D-01, 7.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 19 0.859122 1 F dxy 22 -0.740504 1 F dyz
# 163 -0.681373 6 F dxx 167 0.634868 6 F dyz
# 68 -0.538334 3 C s 72 -0.515587 3 C s
# 166 0.511526 6 F dyy 25 -0.468873 1 F dxy
# 20 0.462413 1 F dxz 43 0.434017 2 C s
#
# Vector 180 Occ=0.000000D+00 E= 9.310278D+00
# MO Center= -8.8D-01, -3.3D-01, 8.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -0.756554 2 C s 165 0.749226 6 F dxz
# 22 0.716909 1 F dyz 168 -0.665593 6 F dzz
# 164 -0.598893 6 F dxy 64 0.566723 3 C s
# 68 0.554632 3 C s 42 0.501050 2 C pz
# 166 0.499503 6 F dyy 21 -0.475564 1 F dyy
#
# Vector 181 Occ=0.000000D+00 E= 9.369013D+00
# MO Center= -7.7D-01, -8.6D-01, 5.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 165 0.994624 6 F dxz 20 -0.855056 1 F dxz
# 22 -0.798663 1 F dyz 171 -0.645577 6 F dxz
# 21 0.612343 1 F dyy 164 -0.608360 6 F dxy
# 26 0.550468 1 F dxz 56 -0.536677 2 C dyy
# 58 0.530384 2 C dzz 28 0.513334 1 F dyz
#
# Vector 182 Occ=0.000000D+00 E= 9.520303D+00
# MO Center= -8.0D-01, -6.4D-01, 6.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.288716 2 C s 19 -1.118893 1 F dxy
# 58 -1.016081 2 C dzz 25 0.787980 1 F dxy
# 64 0.738253 3 C s 167 0.699661 6 F dyz
# 56 -0.675597 2 C dyy 163 -0.635364 6 F dxx
# 126 0.613590 5 O s 22 0.600958 1 F dyz
#
# Vector 183 Occ=0.000000D+00 E= 9.742425D+00
# MO Center= -1.0D+00, 2.6D-01, 1.2D+00, r^2= 4.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 155 2.346660 6 F s 39 1.769154 2 C s
# 164 1.377334 6 F dxy 170 -1.177702 6 F dxy
# 68 -1.085576 3 C s 165 1.087179 6 F dxz
# 53 -1.070686 2 C dxx 156 0.995328 6 F px
# 171 -0.921140 6 F dxz 167 -0.856891 6 F dyz
#
# Vector 184 Occ=0.000000D+00 E= 9.753461D+00
# MO Center= -6.3D-01, -1.5D+00, 2.1D-01, r^2= 5.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.424532 1 F s 39 1.975745 2 C s
# 56 -1.272686 2 C dyy 12 1.187952 1 F py
# 22 -1.154631 1 F dyz 19 -1.101187 1 F dxy
# 53 -1.053035 2 C dxx 72 1.015718 3 C s
# 28 0.977556 1 F dyz 43 -0.964099 2 C s
#
# Vector 185 Occ=0.000000D+00 E= 1.757493D+01
# MO Center= 5.5D-01, 4.7D-01, -1.2D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 6.558675 5 O s 126 4.494556 5 O s
# 93 4.316098 4 O s 97 3.424427 4 O s
# 134 -2.752522 5 O dxx 137 -2.751720 5 O dyy
# 139 -2.761690 5 O dzz 72 2.392519 3 C s
# 145 -2.201753 5 O dzz 140 -2.184854 5 O dxx
#
# Vector 186 Occ=0.000000D+00 E= 1.775633D+01
# MO Center= 1.0D+00, 9.0D-01, -6.5D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 93 6.352738 4 O s 97 5.896188 4 O s
# 122 -4.230603 5 O s 126 -3.821715 5 O s
# 105 -2.766003 4 O dxx 108 -2.765489 4 O dyy
# 110 -2.762348 4 O dzz 116 -2.325049 4 O dzz
# 111 -2.275611 4 O dxx 114 -2.275657 4 O dyy
#
# Vector 187 Occ=0.000000D+00 E= 2.287720D+01
# MO Center= -8.9D-01, -4.1D-01, 8.5D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 6.659830 6 F s 6 -5.244715 1 F s
# 155 4.229834 6 F s 10 -3.303862 1 F s
# 163 -2.637566 6 F dxx 166 -2.643826 6 F dyy
# 168 -2.639679 6 F dzz 169 -2.154579 6 F dxx
# 174 -2.152729 6 F dzz 172 -2.141590 6 F dyy
#
# Vector 188 Occ=0.000000D+00 E= 2.309145D+01
# MO Center= -8.0D-01, -8.5D-01, 5.9D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 6.631091 1 F s 151 5.226115 6 F s
# 10 4.682828 1 F s 43 3.826116 2 C s
# 155 3.675429 6 F s 18 -2.654660 1 F dxx
# 21 -2.647624 1 F dyy 23 -2.653425 1 F dzz
# 72 -2.259142 3 C s 27 -2.214891 1 F dyy
#
# Vector 189 Occ=0.000000D+00 E= 3.531137D+01
# MO Center= 3.5D-01, 7.9D-02, -4.0D-03, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.850490 3 C s 39 7.508861 2 C s
# 64 4.525063 3 C s 60 -3.571260 3 C s
# 35 3.196964 2 C s 31 -2.841814 2 C s
# 82 -2.318110 3 C dxx 85 -2.308490 3 C dyy
# 87 -2.297595 3 C dzz 79 -2.186447 3 C dyy
#
# Vector 190 Occ=0.000000D+00 E= 3.571971D+01
# MO Center= 2.0D-01, -1.1D-01, 2.5D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 10.516672 2 C s 68 -8.216878 3 C s
# 31 -3.609201 2 C s 35 3.323878 2 C s
# 53 -2.996671 2 C dxx 58 -3.010474 2 C dzz
# 56 -2.968041 2 C dyy 60 2.855129 3 C s
# 64 -2.632593 3 C s 87 2.410969 3 C dzz
#
# Vector 191 Occ=0.000000D+00 E= 6.678594D+01
# MO Center= 6.6D-01, 5.6D-01, -1.1D+00, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 122 4.243943 5 O s 126 4.030998 5 O s
# 97 3.867924 4 O s 118 -3.370555 5 O s
# 93 3.317818 4 O s 89 -2.694668 4 O s
# 72 2.676688 3 C s 117 2.114685 5 O s
# 130 -1.976343 5 O s 145 -1.858796 5 O dzz
#
# Vector 192 Occ=0.000000D+00 E= 6.723861D+01
# MO Center= 9.3D-01, 8.0D-01, -7.7D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 97 5.601872 4 O s 126 -4.247105 5 O s
# 93 4.063120 4 O s 89 -3.399197 4 O s
# 122 -3.287351 5 O s 118 2.721604 5 O s
# 88 2.120491 4 O s 116 -1.990351 4 O dzz
# 111 -1.960822 4 O dxx 114 -1.960188 4 O dyy
#
# Vector 193 Occ=0.000000D+00 E= 8.475204D+01
# MO Center= -8.9D-01, -4.2D-01, 8.4D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 4.057698 6 F s 155 3.564174 6 F s
# 147 -3.269867 6 F s 6 -3.232280 1 F s
# 10 -2.815670 1 F s 2 2.603796 1 F s
# 146 2.153949 6 F s 1 -1.715321 1 F s
# 169 -1.639516 6 F dxx 172 -1.628361 6 F dyy
#
# Vector 194 Occ=0.000000D+00 E= 8.546816D+01
# MO Center= -8.0D-01, -8.4D-01, 5.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 4.109221 1 F s 10 4.062414 1 F s
# 43 3.596725 2 C s 2 -3.310000 1 F s
# 151 3.280731 6 F s 155 3.221730 6 F s
# 147 -2.636585 6 F s 1 2.162496 1 F s
# 72 -2.134357 3 C s 27 -1.717952 1 F dyy
#
#
# center of mass
# --------------
# x = -0.00022251 y = -0.07966622 z = -0.00315636
#
# moments of inertia (a.u.)
# ------------------
# 596.032856526525 -156.236317376383 134.931701580116
# -156.236317376383 553.705116521355 37.611644981769
# 134.931701580116 37.611644981769 511.152613353480
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -24.000000 -24.000000 48.000000
#
# 1 1 0 0 -0.489855 -1.133547 -1.133547 1.777238
# 1 0 1 0 -1.318149 1.277055 1.277055 -3.872258
# 1 0 0 1 0.036370 0.878753 0.878753 -1.721136
#
# 2 2 0 0 -27.118476 -71.422648 -71.422648 115.726819
# 2 1 1 0 -3.130948 -39.861003 -39.861003 76.591059
# 2 1 0 1 3.305447 32.585051 32.585051 -61.864655
# 2 0 2 0 -27.033239 -81.373857 -81.373857 135.714474
# 2 0 1 1 1.120318 10.064765 10.064765 -19.009212
# 2 0 0 2 -23.590911 -94.507367 -94.507367 165.423822
#
#
# Task times cpu: 45.8s wall: 46.0s
#
#
# 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-103708.movecs
# Output is written to : homo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 24 is plotted
# max element 0.44815705576199127
#
# Task times cpu: 1.9s wall: 1.9s
#
#
# NWChem Input Module
# -------------------
#
#
#
# Limits (a.u.) specified for the density plot:
# ---------------------------------------------
#
# From To # of spacings
#X -28.34590 28.34590 96
#Y -28.34590 28.34590 96
#Z -28.34590 28.34590 96
#
# Total number of grid points = 912673
#
# 1-st set of MOs : dft-b3lyp-103708.movecs
# Output is written to : lumo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 25 is plotted
# max element 0.30589923320232815
#
# Task times cpu: 1.9s wall: 1.9s
#
#
# NWChem Input Module
# -------------------
#
#
# Summary of allocated global arrays
#-----------------------------------
# No active global arrays
#
#
#
# GA Statistics for process 0
# ------------------------------
#
# create destroy get put acc scatter gather read&inc
#calls: 7576 7576 2.15e+06 5.25e+04 6.14e+04 0 0 3.48e+04
#number of processes/call 2.36e+11 -4.55e+13 5.24e+12 0.00e+00 0.00e+00
#bytes total: 5.26e+09 4.61e+08 1.26e+09 0.00e+00 0.00e+00 2.78e+05
#bytes remote: 4.68e+09 3.48e+08 1.15e+09 0.00e+00 0.00e+00 0.00e+00
#Max memory consumed for GA by this process: 968832 bytes
#
#MA_summarize_allocated_blocks: starting scan ...
#MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
#MA usage statistics:
#
# allocation statistics:
# heap stack
# ---- -----
# current number of blocks 0 0
# maximum number of blocks 24 57
# current total bytes 0 0
# maximum total bytes 80120 33189176
# maximum total K-bytes 81 33190
# maximum total M-bytes 1 34
#
#
# CITATION
# --------
# Please cite the following reference when publishing
# results obtained with NWChem:
#
# M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
# T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
# E. Apra, T.L. Windus, W.A. de Jong
# "NWChem: a comprehensive and scalable open-source
# solution for large scale molecular simulations"
# Comput. Phys. Commun. 181, 1477 (2010)
# doi:10.1016/j.cpc.2010.04.018
#
# AUTHORS
# -------
# E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
# T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
# J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
# S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
# Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
# D. Mejia-Rodriguez, 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, L. Jensen, M. Swart,
# Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
# G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
# J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
# P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
# D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
# J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
# T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
# M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
#
# Total times cpu: 1972.7s wall: 1983.5s
#
#
## MYMACHINENAME: Eric Bylaska - arrow13.emsl.pnl.gov :MYMACHINENAME
#
title "swnc: e theory=ccsd(t) formula=C2F2H2O2 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:OC(=O)C(F)F:osmiles
echo
start ccsdt-xxx-183957
memory stack 800 mb heap 100 mb global 1000 mb
charge 0
geometry units angstroms print xyz noautosym
F -0.634880 -1.565741 0.172607
C -0.057074 -0.428216 0.684902
C 0.592144 0.395705 -0.442332
O 1.411897 1.227265 -0.192937
O 0.167874 0.122932 -1.683426
F -1.044785 0.306802 1.257436
H 0.668684 -0.711631 1.443086
H -0.459816 -0.613537 -1.668768
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 183957 ########################
================================================================================
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-pg0-15
program = /opt/nwchem/bin/nwchem
date = Sat Apr 20 02:07:54 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-183957/nwchemarrows-2024-4-20-2-7-183957.nw
prefix = ccsdt-xxx-183957.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-183957/ccsdt-xxx-183957.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 13107194 doubles = 100.0 Mbytes
stack = 104857599 doubles = 800.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-183957
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-183957
NWChem Input Module
-------------------
swnc: e theory=ccsd(t) formula=C2F2H2O2 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 F 9.0000 -0.65447315 -1.52305123 0.19158156
2 C 6.0000 -0.07666715 -0.38552623 0.70387656
3 C 6.0000 0.57255085 0.43839477 -0.42335744
4 O 8.0000 1.39230385 1.26995477 -0.17396244
5 O 8.0000 0.14828085 0.16562177 -1.66445144
6 F 9.0000 -1.06437815 0.34949177 1.27641056
7 H 1.0000 0.64909085 -0.66894123 1.46206056
8 H 1.0000 -0.47940915 -0.57084723 -1.64979344
Atomic Mass
-----------
F 18.998400
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 248.9975279777
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 1.37487
2 Stretch 2 3 1.53980
3 Stretch 2 6 1.35780
4 Stretch 2 7 1.08715
5 Stretch 3 4 1.19402
6 Stretch 3 5 1.33967
7 Stretch 5 8 0.96778
8 Bend 1 2 3 110.31167
9 Bend 1 2 6 107.41458
10 Bend 1 2 7 108.94919
11 Bend 2 3 4 120.61129
12 Bend 2 3 5 115.83112
13 Bend 3 2 6 109.00998
14 Bend 3 2 7 111.62760
15 Bend 3 5 8 110.26241
16 Bend 4 3 5 123.55455
17 Bend 6 2 7 109.43108
18 Torsion 1 2 3 4 -161.58775
19 Torsion 1 2 3 5 19.02560
20 Torsion 2 3 5 8 -3.68148
21 Torsion 4 3 2 6 80.69824
22 Torsion 4 3 2 7 -40.30646
23 Torsion 4 3 5 8 176.95195
24 Torsion 5 3 2 6 -98.68841
25 Torsion 5 3 2 7 140.30690
XYZ format geometry
-------------------
8
geometry
F -0.65447315 -1.52305123 0.19158156
C -0.07666715 -0.38552623 0.70387656
C 0.57255085 0.43839477 -0.42335744
O 1.39230385 1.26995477 -0.17396244
O 0.14828085 0.16562177 -1.66445144
F -1.06437815 0.34949177 1.27641056
H 0.64909085 -0.66894123 1.46206056
H -0.47940915 -0.57084723 -1.64979344
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 F | 2.59813 | 1.37487
3 C | 2 C | 2.90980 | 1.53980
4 O | 3 C | 2.25637 | 1.19402
5 O | 3 C | 2.53162 | 1.33967
6 F | 2 C | 2.56587 | 1.35780
7 H | 2 C | 2.05441 | 1.08715
8 H | 5 O | 1.82884 | 0.96778
------------------------------------------------------------------------------
number of included internuclear distances: 7
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 F | 2 C | 3 C | 110.31
1 F | 2 C | 6 F | 107.41
1 F | 2 C | 7 H | 108.95
3 C | 2 C | 6 F | 109.01
3 C | 2 C | 7 H | 111.63
6 F | 2 C | 7 H | 109.43
2 C | 3 C | 4 O | 120.61
2 C | 3 C | 5 O | 115.83
4 O | 3 C | 5 O | 123.55
3 C | 5 O | 8 H | 110.26
------------------------------------------------------------------------------
number of included internuclear angles: 10
==============================================================================
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=C2F2H2O2 charge=0 mult=1
ao basis = "ao basis"
functions = 194
atoms = 8
closed shells = 24
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = /anfhome/eric.bylaska/Work/SNWC/arrows-183957/ccsdt-xxx-183957.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: -424.70919017
Non-variational initial energy
------------------------------
Total energy = -426.884127
1-e energy = -1081.780362
2-e energy = 405.898707
HOMO = -0.348534
LUMO = 0.001776
Starting SCF solution at 2.6s
----------------------------------------------
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 -425.4533264431 1.92D+00 2.57D-01 2.2
2 -425.6280295443 4.71D-01 7.67D-02 2.5
3 -425.6464904846 1.92D-02 4.21D-03 3.1
4 -425.6465588447 2.26D-04 3.99D-05 3.8
5 -425.6465588492 1.35D-07 2.53D-08 5.0
Final RHF results
------------------
Total SCF energy = -425.646558849207
One-electron energy = -1083.008593908639
Two-electron energy = 408.364507081684
Nuclear repulsion energy = 248.997527977749
Time for solution = 3.1s
Final eigenvalues
-----------------
1
1 -26.3630
2 -26.3549
3 -20.6484
4 -20.5882
5 -11.4593
6 -11.4273
7 -1.7034
8 -1.6418
9 -1.4981
10 -1.4072
11 -1.0421
12 -0.8795
13 -0.8425
14 -0.8182
15 -0.7989
16 -0.7146
17 -0.7115
18 -0.6829
19 -0.6737
20 -0.6547
21 -0.6386
22 -0.5912
23 -0.5123
24 -0.4872
25 0.0407
26 0.0533
27 0.0884
28 0.0964
29 0.1170
30 0.1264
31 0.1298
32 0.1411
33 0.1444
34 0.1615
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 9 Occ=2.000000D+00 E=-1.498126D+00
MO Center= 4.9D-01, 4.3D-01, -1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.410623 5 O s 93 0.273520 4 O s
126 0.234822 5 O s 64 0.223033 3 C s
Vector 10 Occ=2.000000D+00 E=-1.407244D+00
MO Center= 7.8D-01, 6.9D-01, -6.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.410185 4 O s 122 -0.335731 5 O s
97 0.252776 4 O s 126 -0.184524 5 O s
Vector 11 Occ=2.000000D+00 E=-1.042108D+00
MO Center= -9.2D-02, -2.8D-01, 4.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.430642 2 C s 64 0.181137 3 C s
151 -0.154162 6 F s 6 -0.150444 1 F s
Vector 12 Occ=2.000000D+00 E=-8.795402D-01
MO Center= 2.3D-02, -9.0D-03, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.293455 3 C s 125 0.173529 5 O pz
97 -0.154638 4 O s 93 -0.150049 4 O s
Vector 13 Occ=2.000000D+00 E=-8.424685D-01
MO Center= -8.1D-02, -1.7D-01, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.188252 1 F pz 67 -0.166463 3 C pz
124 0.160770 5 O py 13 0.159467 1 F pz
123 0.155426 5 O px
Vector 14 Occ=2.000000D+00 E=-8.182461D-01
MO Center= -4.3D-01, -5.4D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225196 1 F py 154 -0.204455 6 F pz
36 -0.197254 2 C px 12 0.187116 1 F py
39 -0.167942 2 C s 158 -0.168299 6 F pz
Vector 15 Occ=2.000000D+00 E=-7.989054D-01
MO Center= -7.2D-01, -5.3D-01, 6.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.257028 6 F px 7 -0.211721 1 F px
156 0.199372 6 F px 8 -0.186801 1 F py
37 0.183110 2 C py 11 -0.171769 1 F px
148 0.166328 6 F px
Vector 16 Occ=2.000000D+00 E=-7.145747D-01
MO Center= -6.8D-01, -3.4D-01, 5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.262691 1 F pz 154 -0.262934 6 F pz
13 0.230227 1 F pz 158 -0.228645 6 F pz
153 0.179311 6 F py 5 0.173029 1 F pz
150 -0.173608 6 F pz 157 0.152416 6 F py
Vector 17 Occ=2.000000D+00 E=-7.115375D-01
MO Center= 1.0D-01, 2.2D-01, 2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.206853 1 F px 97 0.205596 4 O s
11 0.182487 1 F px 152 0.180956 6 F px
64 -0.176609 3 C s 95 0.176858 4 O py
93 0.162919 4 O s 156 0.151924 6 F px
Vector 18 Occ=2.000000D+00 E=-6.828923D-01
MO Center= 3.9D-01, 2.0D-01, -3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.196268 5 O pz 9 0.161246 1 F pz
94 0.159466 4 O px 97 0.154324 4 O s
129 0.150512 5 O pz
Vector 19 Occ=2.000000D+00 E=-6.737221D-01
MO Center= -7.3D-01, -4.6D-01, 6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.269527 6 F py 157 0.239828 6 F py
7 -0.222584 1 F px 11 -0.209960 1 F px
8 0.200879 1 F py 149 0.176288 6 F py
12 0.172812 1 F py 154 0.169186 6 F pz
158 0.151069 6 F pz
Vector 20 Occ=2.000000D+00 E=-6.546777D-01
MO Center= 2.9D-01, 2.2D-01, -6.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.253692 5 O px 127 0.215796 5 O px
119 0.161845 5 O px 94 0.158979 4 O px
Vector 21 Occ=2.000000D+00 E=-6.385624D-01
MO Center= -2.6D-02, -8.6D-03, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.234964 5 O py 152 -0.195077 6 F px
128 0.180416 5 O py 156 -0.177914 6 F px
9 -0.159959 1 F pz 120 0.151529 5 O py
126 0.151069 5 O s
Vector 22 Occ=2.000000D+00 E=-5.912072D-01
MO Center= 2.9D-01, 1.4D-01, 6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.210207 4 O pz 100 0.183149 4 O pz
176 -0.176298 7 H s 38 -0.156794 2 C pz
154 0.153606 6 F pz
Vector 23 Occ=2.000000D+00 E=-5.123325D-01
MO Center= 8.3D-01, 7.6D-01, -7.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.227302 4 O px 95 -0.225554 4 O py
123 -0.213432 5 O px 127 -0.200628 5 O px
98 0.199497 4 O px 99 -0.195649 4 O py
124 0.187152 5 O py 128 0.175012 5 O py
Vector 24 Occ=2.000000D+00 E=-4.872303D-01
MO Center= 8.8D-01, 7.6D-01, -1.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.351485 4 O pz 100 0.313905 4 O pz
92 0.227923 4 O pz 125 0.154640 5 O pz
Vector 25 Occ=0.000000D+00 E= 4.068740D-02
MO Center= 5.3D-01, -1.3D+00, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.471417 2 C s 178 -3.588154 7 H s
188 -1.241409 8 H s 44 1.173107 2 C px
46 0.575727 2 C pz 75 -0.475780 3 C pz
72 -0.457590 3 C s 73 -0.417718 3 C px
177 -0.258579 7 H s 159 -0.225590 6 F s
Vector 26 Occ=0.000000D+00 E= 5.331293D-02
MO Center= -1.7D-01, -1.3D+00, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.167090 2 C s 178 -3.587415 7 H s
188 2.588143 8 H s 72 -2.341041 3 C s
44 0.943528 2 C px 74 0.787153 3 C py
46 0.601548 2 C pz 73 0.540340 3 C px
130 0.485377 5 O s 68 -0.437032 3 C s
Vector 27 Occ=0.000000D+00 E= 8.844910D-02
MO Center= 7.6D-02, -3.6D-01, 7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.786104 3 C s 43 2.615701 2 C s
46 -1.432292 2 C pz 44 1.376552 2 C px
159 1.353176 6 F s 39 -1.271153 2 C s
75 -1.007747 3 C pz 73 0.795091 3 C px
74 0.363579 3 C py 68 0.323935 3 C s
Vector 28 Occ=0.000000D+00 E= 9.637372D-02
MO Center= 7.4D-01, 5.8D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.037310 2 C s 72 -4.111800 3 C s
101 -2.473193 4 O s 68 2.270892 3 C s
45 2.116524 2 C py 75 -2.082898 3 C pz
74 1.765184 3 C py 73 1.449134 3 C px
46 -1.233876 2 C pz 44 1.029129 2 C px
Vector 29 Occ=0.000000D+00 E= 1.170129D-01
MO Center= -2.4D-01, -1.4D-01, -5.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.093196 2 C s 39 2.353966 2 C s
72 2.078621 3 C s 188 -2.021145 8 H s
101 -1.711590 4 O s 14 -1.693649 1 F s
159 -1.300607 6 F s 45 -1.278801 2 C py
74 1.277056 3 C py 44 -1.147021 2 C px
Vector 30 Occ=0.000000D+00 E= 1.264279D-01
MO Center= 8.1D-01, 5.9D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.938131 2 C s 75 -2.922722 3 C pz
178 -1.921060 7 H s 46 1.750620 2 C pz
130 -0.984916 5 O s 73 0.949840 3 C px
101 0.779856 4 O s 188 -0.674567 8 H s
74 -0.638214 3 C py 159 0.564681 6 F s
Vector 31 Occ=0.000000D+00 E= 1.297621D-01
MO Center= 3.2D-01, 5.1D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.374772 2 C s 75 -2.910309 3 C pz
44 2.849136 2 C px 73 -2.582075 3 C px
130 -1.481019 5 O s 72 -1.393827 3 C s
101 1.359625 4 O s 74 1.254263 3 C py
46 1.229144 2 C pz 178 -1.143479 7 H s
Vector 32 Occ=0.000000D+00 E= 1.411252D-01
MO Center= 4.9D-01, -2.6D-02, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.319373 3 C s 43 -7.652758 2 C s
74 -4.382702 3 C py 46 3.764769 2 C pz
130 -3.039679 5 O s 73 -2.035931 3 C px
159 -1.246020 6 F s 39 1.036992 2 C s
178 -1.010838 7 H s 44 -0.968226 2 C px
Vector 33 Occ=0.000000D+00 E= 1.443616D-01
MO Center= 1.8D-02, 2.3D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.072664 3 C s 130 -3.903890 5 O s
73 -2.870715 3 C px 188 -2.568370 8 H s
74 -2.553420 3 C py 46 -1.516829 2 C pz
178 1.387887 7 H s 43 -1.341938 2 C s
45 1.037978 2 C py 187 1.033859 8 H s
Vector 34 Occ=0.000000D+00 E= 1.615065D-01
MO Center= 6.6D-01, -2.6D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.471691 3 C s 178 -8.031526 7 H s
46 5.736014 2 C pz 75 4.653763 3 C pz
43 -3.445171 2 C s 45 -3.234432 2 C py
101 -2.881152 4 O s 73 -2.051507 3 C px
44 1.983904 2 C px 39 1.942242 2 C s
Vector 35 Occ=0.000000D+00 E= 1.893071D-01
MO Center= 3.9D-01, 1.4D-01, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.497609 2 C s 72 -36.232708 3 C s
75 -8.052717 3 C pz 46 -6.672583 2 C pz
45 5.605368 2 C py 74 5.277121 3 C py
44 5.183787 2 C px 73 4.243746 3 C px
14 -2.704900 1 F s 178 -2.646179 7 H s
Vector 36 Occ=0.000000D+00 E= 2.330227D-01
MO Center= -6.5D-01, -7.5D-01, -1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.111911 2 C s 72 -3.398705 3 C s
187 -3.324983 8 H s 39 2.917403 2 C s
68 -2.114133 3 C s 188 1.731008 8 H s
130 1.483633 5 O s 159 -1.472867 6 F s
126 1.208509 5 O s 177 -0.921279 7 H s
Vector 37 Occ=0.000000D+00 E= 2.448370D-01
MO Center= 2.3D-01, -6.0D-01, 4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.220255 2 C s 177 -3.157809 7 H s
43 2.691772 2 C s 72 -1.497960 3 C s
44 1.440133 2 C px 14 -1.268988 1 F s
35 -1.261383 2 C s 187 1.108907 8 H s
75 -1.026376 3 C pz 16 -0.911205 1 F py
Vector 38 Occ=0.000000D+00 E= 2.847361D-01
MO Center= 1.7D-01, 2.5D-01, -8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.563802 3 C s 101 -2.553298 4 O s
133 -2.161601 5 O pz 64 -1.601257 3 C s
187 -1.387926 8 H s 46 -1.161900 2 C pz
87 -1.028197 3 C dzz 159 -1.001268 6 F s
82 -0.925832 3 C dxx 85 -0.926697 3 C dyy
Vector 39 Occ=0.000000D+00 E= 2.896796D-01
MO Center= 6.6D-02, -3.4D-01, -4.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.939631 2 C s 130 -2.899439 5 O s
133 -2.339441 5 O pz 39 2.322729 2 C s
177 -1.951044 7 H s 72 -1.940375 3 C s
101 1.559120 4 O s 71 -1.513561 3 C pz
41 1.371685 2 C py 188 -1.342682 8 H s
Vector 40 Occ=0.000000D+00 E= 3.070863D-01
MO Center= 5.5D-01, 2.1D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.386623 2 C s 68 3.483071 3 C s
72 -2.440517 3 C s 101 -2.184655 4 O s
39 -1.972199 2 C s 103 1.802584 4 O py
102 1.451134 4 O px 75 -1.187196 3 C pz
69 1.141468 3 C px 44 1.122830 2 C px
Vector 41 Occ=0.000000D+00 E= 3.082293D-01
MO Center= 2.9D-01, 4.1D-02, -5.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.596917 2 C s 43 3.726601 2 C s
177 -3.003129 7 H s 178 -2.475777 7 H s
44 1.833992 2 C px 46 1.831812 2 C pz
132 1.281555 5 O py 101 -1.231466 4 O s
131 -0.841087 5 O px 102 0.744054 4 O px
Vector 42 Occ=0.000000D+00 E= 3.249260D-01
MO Center= 3.0D-02, 7.1D-01, 3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.157083 2 C s 72 -7.155415 3 C s
130 3.738738 5 O s 39 -2.798089 2 C s
75 -2.747802 3 C pz 187 -2.364136 8 H s
159 1.955841 6 F s 45 1.608930 2 C py
104 1.430507 4 O pz 160 1.354490 6 F px
Vector 43 Occ=0.000000D+00 E= 3.414612D-01
MO Center= 5.2D-02, 6.5D-01, -1.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.043776 3 C s 39 6.514400 2 C s
43 -6.095696 2 C s 130 -3.830105 5 O s
101 -3.596398 4 O s 73 -2.835174 3 C px
46 2.227089 2 C pz 159 -2.156636 6 F s
102 1.883551 4 O px 42 -1.715873 2 C pz
Vector 44 Occ=0.000000D+00 E= 3.557090D-01
MO Center= 1.4D+00, 4.1D-01, -5.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.979009 3 C s 43 -6.486613 2 C s
101 -3.535583 4 O s 130 -3.258721 5 O s
177 1.434197 7 H s 71 -1.261609 3 C pz
97 1.148369 4 O s 44 -1.061553 2 C px
74 -1.039919 3 C py 131 -0.993429 5 O px
Vector 45 Occ=0.000000D+00 E= 3.619953D-01
MO Center= -6.1D-02, -2.6D-01, 5.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.108022 2 C s 72 -8.687669 3 C s
39 -4.555200 2 C s 177 -2.920519 7 H s
74 2.301962 3 C py 40 2.244605 2 C px
44 2.002294 2 C px 178 -1.700423 7 H s
73 1.657035 3 C px 14 1.623770 1 F s
Vector 46 Occ=0.000000D+00 E= 3.711367D-01
MO Center= 5.7D-01, 6.0D-01, -1.3D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.016281 2 C s 72 -14.743934 3 C s
130 5.277606 5 O s 187 -4.919935 8 H s
74 4.449182 3 C py 132 -4.149433 5 O py
75 -3.805703 3 C pz 68 -3.202154 3 C s
131 -3.000975 5 O px 46 -2.884532 2 C pz
Vector 47 Occ=0.000000D+00 E= 3.869623D-01
MO Center= 4.4D-02, 1.8D-01, -5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.563859 3 C s 39 4.670614 2 C s
14 -3.006027 1 F s 74 -2.869248 3 C py
43 -2.489502 2 C s 68 1.880855 3 C s
159 -1.684376 6 F s 103 1.525177 4 O py
188 -1.458698 8 H s 44 -1.442726 2 C px
Vector 48 Occ=0.000000D+00 E= 4.019169D-01
MO Center= -2.2D-01, 3.1D-01, 1.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.579810 3 C s 130 -8.273772 5 O s
43 -7.559245 2 C s 68 6.147199 3 C s
39 -4.397346 2 C s 73 -4.313078 3 C px
187 3.507893 8 H s 75 2.852425 3 C pz
101 -2.834246 4 O s 74 -2.765563 3 C py
Vector 49 Occ=0.000000D+00 E= 4.053644D-01
MO Center= -6.9D-01, 6.0D-02, 6.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.668697 5 O s 72 -4.520498 3 C s
187 -4.292442 8 H s 68 -2.464033 3 C s
74 2.394346 3 C py 43 2.021865 2 C s
132 -1.992235 5 O py 161 -1.387153 6 F py
44 1.320285 2 C px 131 -1.208109 5 O px
Vector 50 Occ=0.000000D+00 E= 4.178701D-01
MO Center= -3.1D-01, -1.1D-03, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.118485 4 O s 39 2.752708 2 C s
44 2.730793 2 C px 75 -2.269842 3 C pz
46 2.125848 2 C pz 73 -2.093604 3 C px
15 -1.746312 1 F px 178 -1.526369 7 H s
130 -1.331064 5 O s 74 -1.249564 3 C py
Vector 51 Occ=0.000000D+00 E= 4.241270D-01
MO Center= 2.4D-01, 8.5D-03, -4.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.205533 3 C s 130 -6.300718 5 O s
43 5.324181 2 C s 75 -3.492834 3 C pz
72 -2.532379 3 C s 39 -1.752927 2 C s
14 -1.729410 1 F s 41 -1.657711 2 C py
104 1.555755 4 O pz 187 1.501724 8 H s
Vector 52 Occ=0.000000D+00 E= 4.402650D-01
MO Center= -4.5D-01, -5.9D-01, 5.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.381116 5 O s 72 -5.488912 3 C s
43 5.253536 2 C s 187 -3.307351 8 H s
68 -2.892370 3 C s 74 2.610645 3 C py
39 2.163577 2 C s 46 -1.885331 2 C pz
45 -1.788522 2 C py 14 -1.450957 1 F s
Vector 53 Occ=0.000000D+00 E= 4.559212D-01
MO Center= -3.5D-01, 3.4D-02, 8.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.941818 7 H s 101 5.510042 4 O s
72 -4.913282 3 C s 46 -4.579949 2 C pz
130 -3.575340 5 O s 68 -3.133257 3 C s
75 -2.506172 3 C pz 43 -2.470689 2 C s
39 -2.233060 2 C s 45 2.204696 2 C py
Vector 54 Occ=0.000000D+00 E= 4.620156D-01
MO Center= -2.5D-01, -3.9D-01, 8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.292409 2 C s 43 5.644337 2 C s
72 -5.134517 3 C s 101 -4.019902 4 O s
159 -2.568267 6 F s 187 2.377376 8 H s
14 -2.297406 1 F s 133 2.109524 5 O pz
130 1.961102 5 O s 35 -1.829757 2 C s
Vector 55 Occ=0.000000D+00 E= 4.850400D-01
MO Center= -4.7D-02, -2.4D-01, 6.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.481267 2 C s 72 -13.956938 3 C s
39 9.520441 2 C s 68 -6.308762 3 C s
14 -6.186552 1 F s 159 -5.243732 6 F s
178 -3.739756 7 H s 177 -3.271667 7 H s
75 -3.153809 3 C pz 44 3.116960 2 C px
Vector 56 Occ=0.000000D+00 E= 5.263299D-01
MO Center= -7.7D-01, -2.5D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.149383 6 F s 14 -5.440530 1 F s
187 4.640631 8 H s 72 2.958549 3 C s
101 -2.796622 4 O s 43 -2.553960 2 C s
130 -2.370937 5 O s 16 -2.289238 1 F py
131 1.794028 5 O px 155 -1.737250 6 F s
center of mass
--------------
x = -0.03724831 y = 0.00100583 z = 0.03270063
moments of inertia (a.u.)
------------------
596.032995316831 -156.236389232698 134.931857058610
-156.236389232698 553.705322194178 37.611681376131
134.931857058610 37.611681376131 511.152836901279
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 F 9 9.37 1.08 0.92 1.14 1.06 2.42 0.77 1.80 0.02 0.02 0.04 0.11
2 C 6 5.35 1.10 0.89 0.53 0.77 1.35 -0.02 0.36 -0.03 0.04 0.08 0.27
3 C 6 5.55 1.10 0.89 0.55 0.73 1.33 0.19 0.24 0.06 0.05 0.09 0.31
4 O 8 8.43 1.08 0.91 0.92 1.00 2.07 0.73 1.48 0.03 0.03 0.03 0.13
5 O 8 8.36 1.08 0.91 0.93 1.00 2.14 0.65 1.48 -0.01 0.00 0.03 0.14
6 F 9 9.32 1.08 0.92 1.14 1.06 2.42 0.76 1.77 0.01 0.01 0.04 0.12
7 H 1 0.87 0.27 0.51 0.07 -0.01 0.01 0.03
8 H 1 0.74 0.25 0.35 0.07 0.00 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 48.000000
1 1 0 0 -0.326963 0.000000 -0.000000
1 0 1 0 -1.062728 0.000000 -0.000000
1 0 0 1 0.131624 0.000000 0.000000
2 2 0 0 -26.605472 0.000000 115.661086
2 1 1 0 -2.802232 0.000000 76.734469
2 1 0 1 2.973023 0.000000 -61.801004
2 0 2 0 -26.851812 0.000000 135.402128
2 0 1 1 0.775695 0.000000 -19.148077
2 0 0 2 -23.761308 0.000000 165.362135
Four-Index Transformation
-------------------------
Number of basis functions: 194
Number of shells: 78
Number of occupied orbitals: 24
Number of occ. correlated orbitals: 18
Block length: 16
Superscript MO index range: 7 - 24
Subscript MO index range: 7 - 194
MO coefficients read from: /anfhome/eric.bylaska/Wor
Number of operator matrices in core: 342
Half-transformed integrals produced
0 shell 1 out of 78 in 6.91 secs
0 shell 2 out of 78 in 6.91 secs
0 shell 3 out of 78 in 6.91 secs
0 shell 4 out of 78 in 6.91 secs
0 shell 5 out of 78 in 6.91 secs
0 shell 6 out of 78 in 6.91 secs
0 shell 7 out of 78 in 6.91 secs
0 shell 8 out of 78 in 6.91 secs
0 shell 9 out of 78 in 6.91 secs
0 shell 10 out of 78 in 6.91 secs
0 shell 11 out of 78 in 6.91 secs
0 shell 12 out of 78 in 6.91 secs
0 shell 13 out of 78 in 6.91 secs
0 shell 14 out of 78 in 6.91 secs
0 shell 15 out of 78 in 6.91 secs
0 shell 16 out of 78 in 6.95 secs
0 shell 17 out of 78 in 6.95 secs
0 shell 18 out of 78 in 6.95 secs
0 shell 19 out of 78 in 6.95 secs
0 shell 20 out of 78 in 6.95 secs
0 shell 21 out of 78 in 6.95 secs
0 shell 22 out of 78 in 6.95 secs
0 shell 23 out of 78 in 6.99 secs
0 shell 24 out of 78 in 6.99 secs
0 shell 25 out of 78 in 6.99 secs
0 shell 26 out of 78 in 6.99 secs
0 shell 27 out of 78 in 6.99 secs
0 shell 28 out of 78 in 6.99 secs
0 shell 29 out of 78 in 6.99 secs
0 shell 30 out of 78 in 6.99 secs
0 shell 31 out of 78 in 6.99 secs
0 shell 32 out of 78 in 6.99 secs
0 shell 33 out of 78 in 6.99 secs
0 shell 34 out of 78 in 7.00 secs
0 shell 35 out of 78 in 7.00 secs
0 shell 36 out of 78 in 7.00 secs
0 shell 37 out of 78 in 7.02 secs
0 shell 38 out of 78 in 7.02 secs
0 shell 39 out of 78 in 7.03 secs
0 shell 40 out of 78 in 7.03 secs
0 shell 41 out of 78 in 7.03 secs
0 shell 42 out of 78 in 7.03 secs
0 shell 43 out of 78 in 7.03 secs
0 shell 44 out of 78 in 7.04 secs
0 shell 45 out of 78 in 7.04 secs
0 shell 46 out of 78 in 7.06 secs
0 shell 47 out of 78 in 7.06 secs
0 shell 48 out of 78 in 7.06 secs
0 shell 49 out of 78 in 7.06 secs
0 shell 50 out of 78 in 7.08 secs
0 shell 51 out of 78 in 7.08 secs
0 shell 52 out of 78 in 7.09 secs
0 shell 53 out of 78 in 7.09 secs
0 shell 54 out of 78 in 7.09 secs
0 shell 55 out of 78 in 7.11 secs
0 shell 56 out of 78 in 7.11 secs
0 shell 57 out of 78 in 7.13 secs
0 shell 58 out of 78 in 7.13 secs
0 shell 59 out of 78 in 7.14 secs
0 shell 60 out of 78 in 7.15 secs
0 shell 61 out of 78 in 7.15 secs
0 shell 62 out of 78 in 7.16 secs
0 shell 63 out of 78 in 7.16 secs
0 shell 64 out of 78 in 7.17 secs
0 shell 65 out of 78 in 7.17 secs
0 shell 66 out of 78 in 7.17 secs
0 shell 67 out of 78 in 7.18 secs
0 shell 68 out of 78 in 7.18 secs
0 shell 69 out of 78 in 7.19 secs
0 shell 70 out of 78 in 7.19 secs
0 shell 71 out of 78 in 7.19 secs
0 shell 72 out of 78 in 7.20 secs
0 shell 73 out of 78 in 7.20 secs
0 shell 74 out of 78 in 7.21 secs
0 shell 75 out of 78 in 7.21 secs
0 shell 76 out of 78 in 7.21 secs
0 shell 77 out of 78 in 7.22 secs
0 shell 78 out of 78 in 7.22 secs
Pass: 1 Index range: 7 - 24 Time: 0.34
------------------------------------------
MP2 Energy (coupled cluster initial guess)
------------------------------------------
Reference energy: -425.646558849206713
MP2 Corr. energy: -1.179100648975517
Total MP2 energy: -426.825659498182233
****************************************************************************
the segmented parallel ccsd program: 119 nodes
****************************************************************************
level of theory ccsd(t)
number of core 6
number of occupied 18
number of virtual 170
number of deleted 0
total functions 194
number of shells 78
basis label 566
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 251
mxvec = 5
memory 117921956
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-183957/ccsdt-xxx-183957.t2
Failed reading restart vector from /anfhome/eric.bylaska/Work/SNWC/arrows-183957/ccsdt-xxx-183957.t2
Using MP2 initial guess vector
-------------------------------------------------------------------------
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
-------------------------------------------------------------------------
1 -1.1449876024 -1.145D+00 6.565D-02 2.66 0.09 1.63
2 -1.1799010645 -3.491D-02 1.409D-01 2.62 0.00 1.64
3 -1.1771525734 2.748D-03 1.390D-02 2.61 0.00 1.64
4 -1.1802418259 -3.089D-03 3.285D-03 2.61 0.00 1.65
5 -1.1810587496 -8.169D-04 2.859D-03 2.62 0.00 1.64
6 -1.1810388568 1.989D-05 8.666D-04 2.61 0.00 1.62
7 -1.1810218972 1.696D-05 6.737D-04 2.63 0.00 1.65
8 -1.1810289561 -7.059D-06 9.947D-05 2.62 0.00 1.65
9 -1.1810186968 1.026D-05 3.959D-05 2.63 0.00 1.65
10 -1.1810206889 -1.992D-06 1.730D-05 2.62 0.00 1.65
11 -1.1810217438 -1.055D-06 3.710D-06 2.62 0.00 1.65
12 -1.1810220585 -3.147D-07 4.418D-06 2.60 0.00 1.63
13 -1.1810222980 -2.395D-07 1.838D-06 2.65 0.00 1.65
14 -1.1810222719 2.609D-08 6.641D-07 2.64 0.00 1.65
*************converged*************
-------------------------------------------------------------------------
-----------
CCSD Energy
-----------
Reference energy: -425.646558849206713
CCSD corr. energy: -1.181022271930531
Total CCSD energy: -426.827581121137257
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -0.281782600189298
Same spin scaling factor: 1.130000000000000
Opposite spin contribution: -0.899239671741233
Opposite spin scaling fact.: 1.270000000000000
SCS-CCSD correlation energy: -1.460448721325273
Total SCS-CCSD energy: -427.107007570532005
memory 117921956
*********triples calculation*********
nkpass= 1; nvpass= 1; memdrv= 2325430; memtrn= 2225891; memavail= 117918884
memory available/node 117918884
total number of virtual orbitals 170
number of virtuals per integral pass 170
number of integral evaluations 1
number of occupied per triples pass 18
number of triples passes 1
commencing integral evaluation 1 at 61.42
symmetry use F
task 20 out of 3081 done 0% at 0.3 secs
task 203 out of 3081 done 6% at 0.4 secs
task 443 out of 3081 done 14% at 0.8 secs
task 659 out of 3081 done 21% at 0.9 secs
task 857 out of 3081 done 27% at 1.0 secs
task 1091 out of 3081 done 35% at 1.3 secs
task 1349 out of 3081 done 43% at 1.5 secs
task 1521 out of 3081 done 49% at 1.6 secs
task 1639 out of 3081 done 53% at 1.7 secs
task 1756 out of 3081 done 56% at 1.8 secs
task 1901 out of 3081 done 61% at 1.9 secs
task 2034 out of 3081 done 66% at 1.9 secs
task 2171 out of 3081 done 70% at 2.0 secs
task 2399 out of 3081 done 77% at 2.1 secs
task 2502 out of 3081 done 81% at 2.2 secs
task 2678 out of 3081 done 86% at 2.2 secs
task 2797 out of 3081 done 90% at 2.3 secs
task 3001 out of 3081 done 97% at 2.4 secs
commencing triples evaluation - blocking 1
ccsd(t): done 1 out of 170 progress: 0.6%
ccsd(t): done 2 out of 170 progress: 1.2%
ccsd(t): done 3 out of 170 progress: 1.8%
ccsd(t): done 4 out of 170 progress: 2.4%
ccsd(t): done 5 out of 170 progress: 2.9%
ccsd(t): done 6 out of 170 progress: 3.5%
ccsd(t): done 7 out of 170 progress: 4.1%
ccsd(t): done 8 out of 170 progress: 4.7%
ccsd(t): done 9 out of 170 progress: 5.3%
ccsd(t): done 10 out of 170 progress: 5.9%
ccsd(t): done 11 out of 170 progress: 6.5%
ccsd(t): done 12 out of 170 progress: 7.1%
ccsd(t): done 13 out of 170 progress: 7.6%
ccsd(t): done 14 out of 170 progress: 8.2%
ccsd(t): done 15 out of 170 progress: 8.8%
ccsd(t): done 16 out of 170 progress: 9.4%
ccsd(t): done 17 out of 170 progress: 10.0%
ccsd(t): done 18 out of 170 progress: 10.6%
ccsd(t): done 19 out of 170 progress: 11.2%
ccsd(t): done 20 out of 170 progress: 11.8%
ccsd(t): done 21 out of 170 progress: 12.4%
ccsd(t): done 22 out of 170 progress: 12.9%
ccsd(t): done 23 out of 170 progress: 13.5%
ccsd(t): done 24 out of 170 progress: 14.1%
ccsd(t): done 25 out of 170 progress: 14.7%
ccsd(t): done 26 out of 170 progress: 15.3%
ccsd(t): done 27 out of 170 progress: 15.9%
ccsd(t): done 28 out of 170 progress: 16.5%
ccsd(t): done 29 out of 170 progress: 17.1%
ccsd(t): done 30 out of 170 progress: 17.6%
ccsd(t): done 31 out of 170 progress: 18.2%
ccsd(t): done 32 out of 170 progress: 18.8%
ccsd(t): done 33 out of 170 progress: 19.4%
ccsd(t): done 34 out of 170 progress: 20.0%
ccsd(t): done 35 out of 170 progress: 20.6%
ccsd(t): done 36 out of 170 progress: 21.2%
ccsd(t): done 37 out of 170 progress: 21.8%
ccsd(t): done 38 out of 170 progress: 22.4%
ccsd(t): done 39 out of 170 progress: 22.9%
ccsd(t): done 40 out of 170 progress: 23.5%
ccsd(t): done 41 out of 170 progress: 24.1%
ccsd(t): done 42 out of 170 progress: 24.7%
ccsd(t): done 43 out of 170 progress: 25.3%
ccsd(t): done 44 out of 170 progress: 25.9%
ccsd(t): done 45 out of 170 progress: 26.5%
ccsd(t): done 46 out of 170 progress: 27.1%
ccsd(t): done 47 out of 170 progress: 27.6%
ccsd(t): done 48 out of 170 progress: 28.2%
ccsd(t): done 49 out of 170 progress: 28.8%
ccsd(t): done 50 out of 170 progress: 29.4%
ccsd(t): done 51 out of 170 progress: 30.0%
ccsd(t): done 52 out of 170 progress: 30.6%
ccsd(t): done 53 out of 170 progress: 31.2%
ccsd(t): done 54 out of 170 progress: 31.8%
ccsd(t): done 55 out of 170 progress: 32.4%
ccsd(t): done 56 out of 170 progress: 32.9%
ccsd(t): done 57 out of 170 progress: 33.5%
ccsd(t): done 58 out of 170 progress: 34.1%
ccsd(t): done 59 out of 170 progress: 34.7%
ccsd(t): done 60 out of 170 progress: 35.3%
ccsd(t): done 61 out of 170 progress: 35.9%
ccsd(t): done 62 out of 170 progress: 36.5%
ccsd(t): done 63 out of 170 progress: 37.1%
ccsd(t): done 64 out of 170 progress: 37.6%
ccsd(t): done 65 out of 170 progress: 38.2%
ccsd(t): done 66 out of 170 progress: 38.8%
ccsd(t): done 67 out of 170 progress: 39.4%
ccsd(t): done 68 out of 170 progress: 40.0%
ccsd(t): done 69 out of 170 progress: 40.6%
ccsd(t): done 70 out of 170 progress: 41.2%
ccsd(t): done 71 out of 170 progress: 41.8%
ccsd(t): done 72 out of 170 progress: 42.4%
ccsd(t): done 73 out of 170 progress: 42.9%
ccsd(t): done 74 out of 170 progress: 43.5%
ccsd(t): done 75 out of 170 progress: 44.1%
ccsd(t): done 76 out of 170 progress: 44.7%
ccsd(t): done 77 out of 170 progress: 45.3%
ccsd(t): done 78 out of 170 progress: 45.9%
ccsd(t): done 79 out of 170 progress: 46.5%
ccsd(t): done 80 out of 170 progress: 47.1%
ccsd(t): done 81 out of 170 progress: 47.6%
ccsd(t): done 82 out of 170 progress: 48.2%
ccsd(t): done 83 out of 170 progress: 48.8%
ccsd(t): done 84 out of 170 progress: 49.4%
ccsd(t): done 85 out of 170 progress: 50.0%
ccsd(t): done 86 out of 170 progress: 50.6%
ccsd(t): done 87 out of 170 progress: 51.2%
ccsd(t): done 88 out of 170 progress: 51.8%
ccsd(t): done 89 out of 170 progress: 52.4%
ccsd(t): done 90 out of 170 progress: 52.9%
ccsd(t): done 91 out of 170 progress: 53.5%
ccsd(t): done 92 out of 170 progress: 54.1%
ccsd(t): done 93 out of 170 progress: 54.7%
ccsd(t): done 94 out of 170 progress: 55.3%
ccsd(t): done 95 out of 170 progress: 55.9%
ccsd(t): done 96 out of 170 progress: 56.5%
ccsd(t): done 97 out of 170 progress: 57.1%
ccsd(t): done 98 out of 170 progress: 57.6%
ccsd(t): done 99 out of 170 progress: 58.2%
ccsd(t): done 100 out of 170 progress: 58.8%
ccsd(t): done 101 out of 170 progress: 59.4%
ccsd(t): done 102 out of 170 progress: 60.0%
ccsd(t): done 103 out of 170 progress: 60.6%
ccsd(t): done 104 out of 170 progress: 61.2%
ccsd(t): done 105 out of 170 progress: 61.8%
ccsd(t): done 106 out of 170 progress: 62.4%
ccsd(t): done 107 out of 170 progress: 62.9%
ccsd(t): done 108 out of 170 progress: 63.5%
ccsd(t): done 109 out of 170 progress: 64.1%
ccsd(t): done 110 out of 170 progress: 64.7%
ccsd(t): done 111 out of 170 progress: 65.3%
ccsd(t): done 112 out of 170 progress: 65.9%
ccsd(t): done 113 out of 170 progress: 66.5%
ccsd(t): done 114 out of 170 progress: 67.1%
ccsd(t): done 115 out of 170 progress: 67.6%
ccsd(t): done 116 out of 170 progress: 68.2%
ccsd(t): done 117 out of 170 progress: 68.8%
ccsd(t): done 118 out of 170 progress: 69.4%
ccsd(t): done 119 out of 170 progress: 70.0%
ccsd(t): done 120 out of 170 progress: 70.6%
ccsd(t): done 121 out of 170 progress: 71.2%
ccsd(t): done 122 out of 170 progress: 71.8%
ccsd(t): done 123 out of 170 progress: 72.4%
ccsd(t): done 124 out of 170 progress: 72.9%
ccsd(t): done 125 out of 170 progress: 73.5%
ccsd(t): done 126 out of 170 progress: 74.1%
ccsd(t): done 127 out of 170 progress: 74.7%
ccsd(t): done 128 out of 170 progress: 75.3%
ccsd(t): done 129 out of 170 progress: 75.9%
ccsd(t): done 130 out of 170 progress: 76.5%
ccsd(t): done 131 out of 170 progress: 77.1%
ccsd(t): done 132 out of 170 progress: 77.6%
ccsd(t): done 133 out of 170 progress: 78.2%
ccsd(t): done 134 out of 170 progress: 78.8%
ccsd(t): done 135 out of 170 progress: 79.4%
ccsd(t): done 136 out of 170 progress: 80.0%
ccsd(t): done 137 out of 170 progress: 80.6%
ccsd(t): done 138 out of 170 progress: 81.2%
ccsd(t): done 139 out of 170 progress: 81.8%
ccsd(t): done 140 out of 170 progress: 82.4%
ccsd(t): done 141 out of 170 progress: 82.9%
ccsd(t): done 142 out of 170 progress: 83.5%
ccsd(t): done 143 out of 170 progress: 84.1%
ccsd(t): done 144 out of 170 progress: 84.7%
ccsd(t): done 145 out of 170 progress: 85.3%
ccsd(t): done 146 out of 170 progress: 85.9%
ccsd(t): done 147 out of 170 progress: 86.5%
ccsd(t): done 148 out of 170 progress: 87.1%
ccsd(t): done 149 out of 170 progress: 87.6%
ccsd(t): done 150 out of 170 progress: 88.2%
ccsd(t): done 151 out of 170 progress: 88.8%
ccsd(t): done 152 out of 170 progress: 89.4%
ccsd(t): done 153 out of 170 progress: 90.0%
ccsd(t): done 154 out of 170 progress: 90.6%
ccsd(t): done 155 out of 170 progress: 91.2%
ccsd(t): done 156 out of 170 progress: 91.8%
ccsd(t): done 157 out of 170 progress: 92.4%
ccsd(t): done 158 out of 170 progress: 92.9%
ccsd(t): done 159 out of 170 progress: 93.5%
ccsd(t): done 160 out of 170 progress: 94.1%
ccsd(t): done 161 out of 170 progress: 94.7%
ccsd(t): done 162 out of 170 progress: 95.3%
ccsd(t): done 163 out of 170 progress: 95.9%
ccsd(t): done 164 out of 170 progress: 96.5%
ccsd(t): done 165 out of 170 progress: 97.1%
ccsd(t): done 166 out of 170 progress: 97.6%
ccsd(t): done 167 out of 170 progress: 98.2%
ccsd(t): done 168 out of 170 progress: 98.8%
ccsd(t): done 169 out of 170 progress: 99.4%
ccsd(t): done 170 out of 170 progress: 100.0%
Time for integral evaluation pass 1 2.50
Time for triples evaluation pass 1 17.61
pseudo-e(mp4) -0.48446626912338E-01
pseudo-e(mp5) 0.32468378655003E-02
e(t) -0.45199789046837E-01
--------------
CCSD(T) Energy
--------------
Reference energy: -425.646558849206713
CCSD corr. energy: -1.181022271930531
T(CCSD) corr. energy: -0.048446626912338
Total CCSD+T(CCSD) energy: -426.876027748049580
CCSD corr. energy: -1.181022271930531
(T) corr. energy: -0.045199789046837
Total CCSD(T) energy: -426.872780910184076
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
aoccsd 1 0.09 0.09 0.09 0.09 0.00
iterdrv 1 17.17 17.17 17.18 17.19 0.00
pampt 14 5.84 5.84 5.84 5.84 0.00
t2pm 14 0.29 0.29 0.29 0.29 0.00
sxy 14 2.78 0.22 2.87 5.23 0.00
ints 1080352 9.69 8.24 9.67 11.28 0.00
t2eri 364 7.57 6.39 7.36 8.10 0.00
idx2 364 2.64 2.49 2.78 3.17 0.00
idx34 14 0.08 0.06 0.08 0.10 0.00
ht2pm 14 0.77 0.77 0.77 0.77 0.00
itm 14 6.84 6.84 6.84 6.84 0.00
pdiis 14 0.03 0.02 0.03 0.04 0.00
triples 1 0.84 0.84 0.84 0.84 0.00
rdtrpo 1 0.03 0.03 0.03 0.03 0.00
trpmos 1 2.50 2.50 2.50 2.50 0.00
trpdrv 1 1.01 0.70 0.95 1.30 0.00
dovvv 8892 12.58 12.38 12.68 12.89 0.00
doooo 8892 1.64 1.60 1.65 1.71 0.00
tengy 8424 2.36 2.21 2.31 2.38 0.00
Total 74.77 74.76 74.77 74.78 0.00
Task times cpu: 59.4s wall: 81.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 16 41
current total bytes 0 0
maximum total bytes 80152 855147480
maximum total K-bytes 81 855148
maximum total M-bytes 1 856
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: 59.6s wall: 83.0s
SLURM_JOB_ID: 84561
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
----- ------------ --------- ------- -------- ------------------------------
84561 eric.bylaska bsc120c 1 601 20.033
# 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.