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.
|
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=44558
bylaska@archive.emsl.pnl.gov:chemdb2/93/32/nwchemarrows.out-913388-2017-10-31-11:38:24
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 78247 ########################
#
# NWChemJobId: 59f8c23049db98438ca44f30
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Oct 31 11:34:04 2017
# - adding tag osmiles:CC[CH2]:osmiles to input deck.
# Generating xyz data from appendfile.
#
# - pubchem_synonyms = ['PROPANE', 'n-Propane', 'propan', 'Dimethylmethane', 'Propyl hydride', 'Propyldihydride', '74-98-6', 'Propane liquefied', 'Hydrocarbon Propellant A-108', 'Alkanes, C18-70', 'Petroleum gas, liquefied', 'HC 290', 'UNII-T75W9911L6',
#
# - queue_number = 78247
# - mformula = C3H7
# - name = CC[CH2]
# - smiles = CC[CH2]
# - csmiles = CC[CH2]
# - InChI = InChI=1S/C3H7/c1-3-2/h1,3H2,2H3
# - InChIKey = OCBFFGCSTGGPSQ-UHFFFAOYSA-N
# - pubchem_cid = 6334
# - pubchem_smiles = CCC
# - pubchem_iupac = propane
# - pubchem_synonym0 = PROPANE
# - theory = mp2
# - pspw4 = False
# - paw = False
# - basis = default
# - basisHZ = default
# - theory_property = mp2
# - property_pspw4 = False
# - property_paw = False
# - basis_property = default
# - basisHZ_property = default
# - type = e
# - solvation_type =
# - charge = 0
# - mult = 2
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
#
#
# /
# /
# /
# /
# |
# /
# / H
# /
# H _______________.
# \
# \
# \
# | |
# \ |
# \ | H
# \ |
# \ | __
# \ | _/
# | | __/
# \ | __/
# \ | _/
# _____________________\/
# _/| \
# __/ | \
# __/ | \
# _/ | |
# __/ | \
# | \
# H | \
# | \
# | \
# |
#
#
# H
#
# 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 74746 ########################
##
## NWChemJobId: 595b086149db98dc3171ad23
##
## NWChem Input Generation (tnt_submit5) - The current time is Mon Jul 3 20:15:25 2017
## - adding tag osmiles:CC[CH2]:osmiles to input deck.
#
##
## - pubchem_synonyms = ['PROPANE', 'n-Propane', 'propan', 'Dimethylmethane', 'Propyl hydride', 'Propyldihydride', '74-98-6', 'Propane liquefied', 'Hydrocarbon Propellant A-108', 'Alkanes, C18-70', 'Petroleum gas, liquefied', 'HC 290', 'UNII-T75W9911L6',
##
## - queue_number = 74746
## - mformula = C3H7
## - name = CC[CH2]
## - smiles = CC[CH2]
## - csmiles = CC[CH2]
## - InChI = InChI=1S/C3H7/c1-3-2/h1,3H2,2H3
## - InChIKey = OCBFFGCSTGGPSQ-UHFFFAOYSA-N
## - pubchem_cid = 6334
## - pubchem_smiles = CCC
## - pubchem_iupac = propane
## - pubchem_synonym0 = PROPANE
## - 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 = 2
## - babel gen. xyz = True
## - cactus gen. xyz = False
## - bonds rotated = False
## - machine = Shirky
## - emailresults =
##
## - twirl webpage = TwirlMol Link
## - image webpage = GIF Image Link
## - nmrdb webpage = 1H NMR prediction
## - nmrdb webpage = 13C NMR prediction
## - nmrdb webpage = COSY prediction
## - nmrdb webpage = HSQC/HMBC prediction
##
##
##
##
## H
##
##
##
## /
## /
## /
## /
## |
## /
## / H
## /
## H _______________.
## \
## \
## \
## | |
## \ |
## \ | H
## \ |
## \ | __
## \ | _/
## | | __/
## \ | __/
## \ | _/
## _____________________\/
## _/| \
## __/ | \
## __/ | \
## _/ | |
## __/ | \
## | \
## H | \
## | \
## | \
## |
##
##
## H
##
## H
##
##
##
##
##
#title "swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky "
##vtag= osmiles:CC[CH2]:osmiles
#
#echo
#
#start dft-b3lyp-C3H7-74746
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym
#C 1.00212 -0.04532 0.08954
#C 2.52046 -0.07173 0.03593
#C 3.10188 -0.93923 1.10002
#H 2.63159 -1.88022 1.36333
#H 4.11346 -0.75707 1.44551
#H 0.60740 0.60771 -0.69540
#H 0.64621 0.33173 1.05432
#H 0.58232 -1.04572 -0.06102
#H 2.90538 0.94685 0.15439
#H 2.84922 -0.43679 -0.94271
#end
#
#
#basis "ao basis" cartesian print
# C library "6-311++G(2d,2p)"
# H library "6-311++G(2d,2p)"
#end
#
#dft
#direct
#noio
#grid nodisk
# mult 2
# xc b3lyp
#
# iterations 5001
#end
#
#driver; maxiter 50; clear; end
#task dft optimize ignore
#task dft freq numerical
#unset scf:converged
#cosmo
# do_gasphase .true.
# rsolv 0.0
# ifscrn 2
# minbem 3
# maxbem 3
# radius 2.096000 2.096000 2.096000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
#end
#task dft energy ignore
#
#
#### Generating HOMO and LUMO Gaussian cube files ###
#dplot
# TITLE HOMO_Alpha_Orbital
# vectors dft-b3lyp-C3H7-74746.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin alpha
# orbitals view
# 1
# 13
# gaussian
# output homo-alpha.cube
#end
#task dplot
#dplot
# TITLE LUMO_Alpha_Orbital
# vectors dft-b3lyp-C3H7-74746.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin alpha
# orbitals view
# 1
# 14
# gaussian
# output lumo-alpha.cube
#end
#task dplot
#dplot
# TITLE HOMO_Beta_Orbital
# vectors dft-b3lyp-C3H7-74746.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin beta
# orbitals view
# 1
# 12
# gaussian
# output homo-beta.cube
#end
#task dplot
#dplot
# TITLE LUMO_Beta_Orbital
# vectors dft-b3lyp-C3H7-74746.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin beta
# orbitals view
# 1
# 13
# gaussian
# output lumo-beta.cube
#end
#task dplot
#
#
#
########################## END NWCHEM INPUT DECK - NWJOB 74746 ########################
#================================================================================
#
#
#
#
#
#
# Northwest Computational Chemistry Package (NWChem) 6.6
# ------------------------------------------------------
#
#
# Environmental Molecular Sciences Laboratory
# Pacific Northwest National Laboratory
# Richland, WA 99352
#
# Copyright (c) 1994-2015
# Pacific Northwest National Laboratory
# Battelle Memorial Institute
#
# NWChem is an open-source computational chemistry package
# distributed under the terms of the
# Educational Community License (ECL) 2.0
# A copy of the license is included with this distribution
# in the LICENSE.TXT file
#
# ACKNOWLEDGMENT
# --------------
#
# This software and its documentation were developed at the
# EMSL at Pacific Northwest National Laboratory, a multiprogram
# national laboratory, operated for the U.S. Department of Energy
# by Battelle under Contract Number DE-AC05-76RL01830. Support
# for this work was provided by the Department of Energy Office
# of Biological and Environmental Research, Office of Basic
# Energy Sciences, and the Office of Advanced Scientific Computing.
#
#
# Job information
# ---------------
#
# hostname = we20961
# program = /home/bylaska/bin/nwchem
# date = Tue Jul 4 01:29:04 2017
#
# compiled = Thu_Jan_12_10:58:26_2017
# source = /home/bylaska/nwchem-releases/nwchem
# nwchem branch = Development
# nwchem revision = 28995
# ga revision = 10747
# input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
# prefix = dft-b3lyp-C3H7-74746.
# data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H7-74746.db
# status = startup
# nproc = 2
# time left = -1s
#
#
#
# Memory information
# ------------------
#
# heap = 62259194 doubles = 475.0 Mbytes
# stack = 62259199 doubles = 475.0 Mbytes
# global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
# total = 249036793 doubles = 1900.0 Mbytes
# verify = yes
# hardfail = no
#
#
# Directory information
# ---------------------
#
# 0 permanent = /home/bylaska/Projects/Work/RUNARROWS
# 0 scratch = /home/bylaska/Projects/Work/RUNARROWS
#
#
#
#
# NWChem Input Module
# -------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
# -----------------------------------------------------------------------------
#
# Scaling coordinates for geometry "geometry" by 1.889725989
# (inverse scale = 0.529177249)
#
#
# ------
# auto-z
# ------
#
#
# Geometry "geometry" -> ""
# -------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -1.16117360 0.29752760 -0.29731440
# 2 C 6.0000 0.35716640 0.27111760 -0.35092440
# 3 C 6.0000 0.93858640 -0.59638240 0.71316560
# 4 H 1.0000 0.46829640 -1.53737240 0.97647560
# 5 H 1.0000 1.95016640 -0.41422240 1.05865560
# 6 H 1.0000 -1.55589360 0.95055760 -1.08225440
# 7 H 1.0000 -1.51708360 0.67457760 0.66746560
# 8 H 1.0000 -1.58097360 -0.70287240 -0.44787440
# 9 H 1.0000 0.74208640 1.28969760 -0.23246440
# 10 H 1.0000 0.68592640 -0.09394240 -1.32956440
#
# Atomic Mass
# -----------
#
# C 12.000000
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 76.1300125297
#
# 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 1.51952
# 2 Stretch 1 6 1.09471
# 3 Stretch 1 7 1.09528
# 4 Stretch 1 8 1.09531
# 5 Stretch 2 3 1.49094
# 6 Stretch 2 9 1.09531
# 7 Stretch 2 10 1.09503
# 8 Stretch 3 4 1.08442
# 9 Stretch 3 5 1.08436
# 10 Bend 1 2 3 111.99962
# 11 Bend 1 2 9 109.34013
# 12 Bend 1 2 10 109.71383
# 13 Bend 2 1 6 110.20395
# 14 Bend 2 1 7 111.20819
# 15 Bend 2 1 8 111.23846
# 16 Bend 2 3 4 120.60161
# 17 Bend 2 3 5 119.56734
# 18 Bend 3 2 9 109.07799
# 19 Bend 3 2 10 109.07407
# 20 Bend 4 3 5 118.22774
# 21 Bend 6 1 7 108.00351
# 22 Bend 6 1 8 107.94389
# 23 Bend 7 1 8 108.11698
# 24 Bend 9 2 10 107.52811
# 25 Torsion 1 2 3 4 39.30484
# 26 Torsion 1 2 3 5 -155.38372
# 27 Torsion 3 2 1 6 179.35920
# 28 Torsion 3 2 1 7 59.61908
# 29 Torsion 3 2 1 8 -60.95580
# 30 Torsion 4 3 2 9 160.48106
# 31 Torsion 4 3 2 10 -82.33966
# 32 Torsion 5 3 2 9 -34.20750
# 33 Torsion 5 3 2 10 82.97179
# 34 Torsion 6 1 2 9 58.33438
# 35 Torsion 6 1 2 10 -59.36441
# 36 Torsion 7 1 2 9 -61.40574
# 37 Torsion 7 1 2 10 -179.10453
# 38 Torsion 8 1 2 9 178.01938
# 39 Torsion 8 1 2 10 60.32059
#
#
# XYZ format geometry
# -------------------
# 10
# geometry
# C -1.16117360 0.29752760 -0.29731440
# C 0.35716640 0.27111760 -0.35092440
# C 0.93858640 -0.59638240 0.71316560
# H 0.46829640 -1.53737240 0.97647560
# H 1.95016640 -0.41422240 1.05865560
# H -1.55589360 0.95055760 -1.08225440
# H -1.51708360 0.67457760 0.66746560
# H -1.58097360 -0.70287240 -0.44787440
# H 0.74208640 1.28969760 -0.23246440
# H 0.68592640 -0.09394240 -1.32956440
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 C | 1 C | 2.87147 | 1.51952
# 3 C | 2 C | 2.81746 | 1.49094
# 4 H | 3 C | 2.04926 | 1.08442
# 5 H | 3 C | 2.04915 | 1.08436
# 6 H | 1 C | 2.06870 | 1.09471
# 7 H | 1 C | 2.06978 | 1.09528
# 8 H | 1 C | 2.06983 | 1.09531
# 9 H | 2 C | 2.06983 | 1.09531
# 10 H | 2 C | 2.06930 | 1.09503
# ------------------------------------------------------------------------------
# number of included internuclear distances: 9
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 C | 1 C | 6 H | 110.20
# 2 C | 1 C | 7 H | 111.21
# 2 C | 1 C | 8 H | 111.24
# 6 H | 1 C | 7 H | 108.00
# 6 H | 1 C | 8 H | 107.94
# 7 H | 1 C | 8 H | 108.12
# 1 C | 2 C | 3 C | 112.00
# 1 C | 2 C | 9 H | 109.34
# 1 C | 2 C | 10 H | 109.71
# 3 C | 2 C | 9 H | 109.08
# 3 C | 2 C | 10 H | 109.07
# 9 H | 2 C | 10 H | 107.53
# 2 C | 3 C | 4 H | 120.60
# 2 C | 3 C | 5 H | 119.57
# 4 H | 3 C | 5 H | 118.23
# ------------------------------------------------------------------------------
# number of included internuclear angles: 15
# ==============================================================================
#
#
#
# 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
#
# 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
#
#
#
# Summary of "ao basis" -> "" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
#
# Deleted DRIVER restart files
#
#
#
# NWChem Geometry Optimization
# ----------------------------
#
#
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
# maximum gradient threshold (gmax) = 0.000450
# rms gradient threshold (grms) = 0.000300
# maximum cartesian step threshold (xmax) = 0.001800
# rms cartesian step threshold (xrms) = 0.001200
# fixed trust radius (trust) = 0.300000
# maximum step size to saddle (sadstp) = 0.100000
# energy precision (eprec) = 5.0D-06
# maximum number of steps (nptopt) = 50
# initial hessian option (inhess) = 0
# line search option (linopt) = 1
# hessian update option (modupd) = 1
# saddle point option (modsad) = 0
# initial eigen-mode to follow (moddir) = 0
# initial variable to follow (vardir) = 0
# follow first negative mode (firstneg) = T
# apply conjugacy (opcg) = F
# source of zmatrix = autoz
#
#
# -------------------
# Energy Minimization
# -------------------
#
#
# Names of Z-matrix variables
# 1 2 3 4 5
# 6 7 8 9 10
# 11 12 13 14 15
# 16 17 18 19 20
# 21 22 23 24 25
# 26 27 28 29 30
# 31 32 33 34 35
# 36 37 38 39
#
# Variables with the same non-blank name are constrained to be equal
#
#
# Using diagonal initial Hessian
# Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
#
# --------
# Step 0
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -1.16117360 0.29752760 -0.29731440
# 2 C 6.0000 0.35716640 0.27111760 -0.35092440
# 3 C 6.0000 0.93858640 -0.59638240 0.71316560
# 4 H 1.0000 0.46829640 -1.53737240 0.97647560
# 5 H 1.0000 1.95016640 -0.41422240 1.05865560
# 6 H 1.0000 -1.55589360 0.95055760 -1.08225440
# 7 H 1.0000 -1.51708360 0.67457760 0.66746560
# 8 H 1.0000 -1.58097360 -0.70287240 -0.44787440
# 9 H 1.0000 0.74208640 1.28969760 -0.23246440
# 10 H 1.0000 0.68592640 -0.09394240 -1.32956440
#
# Atomic Mass
# -----------
#
# C 12.000000
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 76.1300125297
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0000000000 -0.0000000000 0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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: -116.50608078
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -118.460815
# 1-e energy = -304.646920
# 2-e energy = 110.056093
# HOMO = -0.152031
# LUMO = 0.027159
#
# Time after variat. SCF: 1.6
# Time prior to 1st pass: 1.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231554
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.4783970776 -1.95D+02 1.55D-03 1.35D-01 11.7
# 1.40D-03 1.32D-01
# d= 0,ls=0.0,diis 2 -118.5143377142 -3.59D-02 5.28D-04 2.97D-03 21.9
# 3.32D-04 2.98D-03
# d= 0,ls=0.0,diis 3 -118.5147576177 -4.20D-04 2.54D-04 2.50D-03 32.6
# 1.56D-04 2.30D-03
# d= 0,ls=0.0,diis 4 -118.5158939414 -1.14D-03 4.28D-05 7.98D-05 43.4
# 4.06D-05 9.33D-05
# d= 0,ls=0.0,diis 5 -118.5159406109 -4.67D-05 2.38D-05 5.31D-06 54.2
# 1.49D-05 4.71D-06
# d= 0,ls=0.0,diis 6 -118.5159446429 -4.03D-06 7.37D-06 4.29D-07 65.0
# 5.67D-06 7.29D-07
# Resetting Diis
# d= 0,ls=0.0,diis 7 -118.5159450987 -4.56D-07 2.36D-06 1.98D-07 75.8
# 1.55D-06 1.08D-07
#
#
# Total DFT energy = -118.515945098699
# One electron energy = -308.254386596866
# Coulomb energy = 132.498992045234
# Exchange-Corr. energy = -18.890563076736
# Nuclear repulsion energy = 76.130012529670
#
# Numeric. integr. density = 24.999992246333
#
# Total iterative time = 74.2s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017793D+01
# MO Center= 9.4D-01, -5.9D-01, 7.1D-01, r^2= 3.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.564392 3 C s 60 0.452679 3 C s
# 68 0.061072 3 C s 64 0.033889 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017457D+01
# MO Center= 3.6D-01, 2.7D-01, -3.5D-01, r^2= 3.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.564692 2 C s 31 0.452617 2 C s
# 39 0.072588 2 C s 35 0.029058 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016251D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565147 1 C s 2 0.453100 1 C s
# 10 0.063472 1 C s 6 0.031974 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.908650D-01
# MO Center= 7.7D-02, 7.7D-02, -1.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340128 2 C s 6 0.249260 1 C s
# 64 0.246974 3 C s 31 -0.126159 2 C s
# 39 0.110431 2 C s 2 -0.091538 1 C s
# 68 0.089207 3 C s 60 -0.087548 3 C s
# 30 -0.084745 2 C s 10 0.084181 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.782258D-01
# MO Center= -1.5D-01, -9.8D-02, 1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.337100 3 C s 6 0.330105 1 C s
# 68 -0.141746 3 C s 10 0.136510 1 C s
# 2 -0.120190 1 C s 60 0.118386 3 C s
# 36 -0.092000 2 C px 109 0.083956 6 H s
# 1 -0.080208 1 C s 99 -0.080303 5 H s
#
# Vector 6 Occ=1.000000D+00 E=-5.851726D-01
# MO Center= 2.4D-01, -6.0D-02, 1.1D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.288723 2 C s 64 -0.240966 3 C s
# 6 -0.173790 1 C s 68 -0.120106 3 C s
# 39 0.113916 2 C s 149 0.106316 10 H s
# 139 0.103983 9 H s 31 -0.100880 2 C s
# 89 -0.099259 4 H s 148 0.087546 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.644559D-01
# MO Center= 2.1D-01, 7.3D-02, -1.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.170912 2 C py 139 0.142250 9 H s
# 8 0.132075 1 C py 33 0.121628 2 C py
# 149 -0.114430 10 H s 65 0.110259 3 C px
# 99 0.107420 5 H s 66 0.101606 3 C py
# 138 0.097831 9 H s 4 0.095074 1 C py
#
# Vector 8 Occ=1.000000D+00 E=-4.459865D-01
# MO Center= -1.4D-02, 9.3D-02, -1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.174897 2 C pz 9 0.167706 1 C pz
# 65 -0.167839 3 C px 109 -0.141051 6 H s
# 99 -0.130175 5 H s 149 -0.127870 10 H s
# 34 0.122885 2 C pz 5 0.120185 1 C pz
# 61 -0.117323 3 C px 108 -0.099743 6 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.128449D-01
# MO Center= -7.0D-02, -3.4D-01, 1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.173940 3 C py 89 -0.172938 4 H s
# 8 -0.149329 1 C py 129 0.148697 8 H s
# 88 -0.126165 4 H s 62 0.124083 3 C py
# 36 0.123303 2 C px 7 -0.110426 1 C px
# 70 0.108800 3 C py 4 -0.105851 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.678043D-01
# MO Center= -4.6D-01, 1.7D-01, -6.6D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 0.185801 7 H s 36 0.172664 2 C px
# 7 -0.167782 1 C px 118 0.134938 7 H s
# 9 0.133759 1 C pz 8 0.130089 1 C py
# 149 0.127570 10 H s 32 0.116743 2 C px
# 3 -0.114121 1 C px 40 0.110524 2 C px
#
# Vector 11 Occ=1.000000D+00 E=-3.535626D-01
# MO Center= -3.2D-01, 1.9D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 0.192957 6 H s 9 -0.151253 1 C pz
# 38 0.142184 2 C pz 67 -0.140294 3 C pz
# 108 0.136596 6 H s 8 0.130506 1 C py
# 37 -0.130037 2 C py 66 0.116757 3 C py
# 110 0.110855 6 H s 5 -0.109008 1 C pz
#
# Vector 12 Occ=1.000000D+00 E=-3.465151D-01
# MO Center= -4.6D-02, 1.4D-01, -7.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.179815 9 H s 7 -0.160841 1 C px
# 36 0.156832 2 C px 129 0.142300 8 H s
# 37 0.134978 2 C py 138 0.127879 9 H s
# 65 -0.122971 3 C px 3 -0.109090 1 C px
# 40 0.109151 2 C px 99 -0.108178 5 H s
#
# Vector 13 Occ=1.000000D+00 E=-2.081660D-01
# MO Center= 8.4D-01, -4.8D-01, 5.9D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.313933 3 C pz 67 0.296766 3 C pz
# 70 0.220990 3 C py 66 0.202863 3 C py
# 63 0.193952 3 C pz 69 -0.189058 3 C px
# 65 -0.170056 3 C px 150 0.153101 10 H s
# 62 0.132949 3 C py 149 0.130409 10 H s
#
# Vector 14 Occ=0.000000D+00 E=-5.489448D-03
# MO Center= -8.1D-02, 2.2D-01, -4.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.386781 1 C s 43 1.210892 2 C s
# 151 -1.053189 10 H s 101 -0.945929 5 H s
# 111 -0.913364 6 H s 121 -0.816023 7 H s
# 72 0.809950 3 C s 131 -0.761192 8 H s
# 141 -0.716672 9 H s 44 0.482397 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.501017D-02
# MO Center= 1.3D-01, 1.8D-01, 7.3D-03, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.098988 1 C s 43 -4.758871 2 C s
# 101 2.295662 5 H s 111 -1.549671 6 H s
# 131 -1.555211 8 H s 73 -1.196195 3 C px
# 151 1.033290 10 H s 121 -0.815721 7 H s
# 141 0.792768 9 H s 44 0.668858 2 C px
#
# Vector 16 Occ=0.000000D+00 E= 1.663737D-02
# MO Center= 2.4D-01, -5.6D-01, 2.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.471887 2 C s 72 -2.917540 3 C s
# 91 2.158694 4 H s 14 -1.826269 1 C s
# 141 -1.788095 9 H s 111 -1.365121 6 H s
# 101 0.973701 5 H s 131 0.784165 8 H s
# 151 -0.709828 10 H s 15 -0.596680 1 C px
#
# Vector 17 Occ=0.000000D+00 E= 2.240584D-02
# MO Center= 5.5D-02, 2.8D-01, -4.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.200814 10 H s 43 -2.799531 2 C s
# 14 1.960084 1 C s 141 -1.919015 9 H s
# 121 -1.866733 7 H s 45 1.318761 2 C py
# 72 1.113825 3 C s 46 0.899740 2 C pz
# 101 -0.791373 5 H s 131 0.691464 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.434568D-02
# MO Center= -1.3D-01, 4.4D-01, -5.8D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.617283 2 C s 72 -6.006407 3 C s
# 14 -4.417719 1 C s 111 3.637449 6 H s
# 101 3.446899 5 H s 141 -2.963410 9 H s
# 74 -1.900155 3 C py 91 -1.812049 4 H s
# 46 1.441676 2 C pz 15 -1.047221 1 C px
#
# Vector 19 Occ=0.000000D+00 E= 5.177681D-02
# MO Center= -3.3D-01, -4.1D-01, 2.6D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.904925 4 H s 101 -3.853685 5 H s
# 111 3.519305 6 H s 121 -3.126201 7 H s
# 73 2.815581 3 C px 141 2.555690 9 H s
# 72 -2.472687 3 C s 14 2.342179 1 C s
# 17 2.347705 1 C pz 151 -2.239619 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.590316D-02
# MO Center= -8.3D-01, -3.5D-01, 7.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.486835 8 H s 121 -3.570017 7 H s
# 151 -2.947944 10 H s 141 2.698064 9 H s
# 16 1.676436 1 C py 46 -1.359646 2 C pz
# 45 -1.259414 2 C py 72 1.023759 3 C s
# 91 -0.993727 4 H s 101 0.913344 5 H s
#
# Vector 21 Occ=0.000000D+00 E= 7.590869D-02
# MO Center= -2.3D-02, 1.3D-01, -1.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.071804 2 C s 72 -7.073979 3 C s
# 14 -5.016590 1 C s 46 3.364214 2 C pz
# 45 -2.964513 2 C py 44 -2.080479 2 C px
# 73 1.537002 3 C px 75 1.441480 3 C pz
# 16 1.309884 1 C py 17 -1.298621 1 C pz
#
# Vector 22 Occ=0.000000D+00 E= 8.578379D-02
# MO Center= 5.1D-03, -2.6D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.338648 2 C s 14 -2.951353 1 C s
# 15 -2.055376 1 C px 72 -1.444933 3 C s
# 44 -1.391411 2 C px 141 1.322527 9 H s
# 121 -1.025460 7 H s 16 0.974156 1 C py
# 75 -0.969087 3 C pz 91 0.930025 4 H s
#
# Vector 23 Occ=0.000000D+00 E= 9.947319D-02
# MO Center= 2.2D-01, -1.8D-02, 5.4D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.853326 2 C s 14 -11.335980 1 C s
# 72 -8.940969 3 C s 15 -4.125017 1 C px
# 75 3.185792 3 C pz 141 2.730647 9 H s
# 46 2.589006 2 C pz 44 -2.306864 2 C px
# 151 2.176161 10 H s 45 -2.098699 2 C py
#
# Vector 24 Occ=0.000000D+00 E= 1.077594D-01
# MO Center= 4.3D-01, 6.0D-01, -3.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.994208 3 C s 44 -2.540490 2 C px
# 46 -2.295921 2 C pz 111 -1.992565 6 H s
# 45 1.936628 2 C py 91 -1.895025 4 H s
# 101 1.895507 5 H s 131 1.738903 8 H s
# 68 1.404637 3 C s 17 1.196148 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.232389D-01
# MO Center= -4.1D-01, 1.7D-01, -4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.062239 2 C s 14 5.444460 1 C s
# 131 -3.770159 8 H s 101 -2.917203 5 H s
# 111 -2.384285 6 H s 15 -2.181336 1 C px
# 16 -1.857412 1 C py 68 -1.571794 3 C s
# 73 1.557847 3 C px 74 -1.380612 3 C py
#
# Vector 26 Occ=0.000000D+00 E= 1.265812D-01
# MO Center= 6.7D-02, 9.1D-02, 1.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.998422 2 C s 14 5.557138 1 C s
# 131 5.317277 8 H s 72 -5.276498 3 C s
# 16 4.332319 1 C py 44 4.325079 2 C px
# 121 -4.309077 7 H s 45 -4.157366 2 C py
# 75 3.885061 3 C pz 91 -3.122085 4 H s
#
# Vector 27 Occ=0.000000D+00 E= 1.316014D-01
# MO Center= -1.6D-01, -5.0D-01, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.525293 1 C s 44 7.614171 2 C px
# 43 -7.367947 2 C s 15 6.641735 1 C px
# 91 -5.456910 4 H s 74 -4.906752 3 C py
# 121 4.084643 7 H s 46 3.169089 2 C pz
# 131 2.556436 8 H s 75 2.291118 3 C pz
#
# Vector 28 Occ=0.000000D+00 E= 1.351836D-01
# MO Center= 1.0D-01, -1.0D-01, 1.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.168738 2 C s 72 -13.039827 3 C s
# 14 -8.054054 1 C s 141 -4.198055 9 H s
# 151 -3.707712 10 H s 121 3.202345 7 H s
# 91 2.966754 4 H s 131 2.322912 8 H s
# 17 -2.162668 1 C pz 101 1.888069 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.389558D-01
# MO Center= 1.0D-01, 3.4D-01, -6.7D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.811639 1 C s 43 -11.837218 2 C s
# 72 -10.610988 3 C s 44 9.334794 2 C px
# 101 4.281628 5 H s 15 4.252745 1 C px
# 111 -4.108248 6 H s 73 -3.830103 3 C px
# 17 -3.619750 1 C pz 74 -3.633136 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.450559D-01
# MO Center= 6.3D-02, -2.3D-02, -5.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.538076 1 C s 43 -13.224992 2 C s
# 151 6.063303 10 H s 141 -4.719327 9 H s
# 45 4.038250 2 C py 46 3.387574 2 C pz
# 44 3.172718 2 C px 15 2.644029 1 C px
# 91 1.962684 4 H s 121 -1.941894 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.570020D-01
# MO Center= 1.0D+00, -2.7D-01, 5.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.466084 1 C s 72 -9.160115 3 C s
# 101 -6.829538 5 H s 73 6.648003 3 C px
# 45 -5.350854 2 C py 43 -5.309611 2 C s
# 91 4.689098 4 H s 141 4.076706 9 H s
# 15 3.836031 1 C px 75 2.924586 3 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.665586D-01
# MO Center= -5.5D-01, 2.5D-01, -6.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 36.198297 2 C s 72 -31.054808 3 C s
# 111 7.736197 6 H s 46 6.570110 2 C pz
# 14 -5.787151 1 C s 75 5.282530 3 C pz
# 74 -4.747799 3 C py 45 -3.834109 2 C py
# 73 3.717247 3 C px 17 3.575301 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.728337D-01
# MO Center= 3.0D-01, -7.3D-01, 2.7D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.108694 1 C s 43 -16.051109 2 C s
# 101 -6.139584 5 H s 91 5.977056 4 H s
# 73 5.258907 3 C px 15 4.268178 1 C px
# 141 3.992621 9 H s 74 3.759494 3 C py
# 68 3.584739 3 C s 151 -3.402955 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.831517D-01
# MO Center= -5.1D-01, -1.3D-01, 7.5D-02, r^2= 9.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 4.229622 2 C py 141 -3.446751 9 H s
# 151 3.461838 10 H s 131 -2.987179 8 H s
# 14 -2.950628 1 C s 46 2.507593 2 C pz
# 121 2.416545 7 H s 43 2.237157 2 C s
# 44 -2.118296 2 C px 91 1.993944 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.928928D-01
# MO Center= -5.3D-01, 2.4D-01, 2.6D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.535137 3 C s 14 -5.372586 1 C s
# 46 -4.525455 2 C pz 43 -4.076130 2 C s
# 74 3.455524 3 C py 44 -3.329373 2 C px
# 131 2.793359 8 H s 16 2.493981 1 C py
# 121 -2.481210 7 H s 151 -2.387318 10 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.069349D-01
# MO Center= -3.8D-01, -3.1D-02, -2.9D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.663746 3 C s 43 -8.942580 2 C s
# 46 -3.377241 2 C pz 73 -3.181814 3 C px
# 121 2.563988 7 H s 17 -2.480169 1 C pz
# 150 -2.484536 10 H s 130 2.445886 8 H s
# 75 -2.304166 3 C pz 39 1.913239 2 C s
#
# Vector 37 Occ=0.000000D+00 E= 2.400172D-01
# MO Center= -2.6D-01, 1.9D-02, -1.5D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.593827 2 C s 14 -24.012147 1 C s
# 72 -16.792125 3 C s 44 -5.925792 2 C px
# 15 -5.652295 1 C px 73 5.504111 3 C px
# 45 -4.554824 2 C py 75 3.841899 3 C pz
# 101 -3.333273 5 H s 150 -3.276628 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.633129D-01
# MO Center= 5.2D-01, -1.9D-02, 3.3D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.088851 2 C s 14 -17.156922 1 C s
# 72 -12.443058 3 C s 46 6.423375 2 C pz
# 74 -6.120060 3 C py 73 -5.706843 3 C px
# 101 5.031414 5 H s 100 4.202494 5 H s
# 91 -4.041140 4 H s 140 -3.562731 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.758183D-01
# MO Center= -3.9D-01, 1.2D-01, -1.1D-01, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.260751 1 C s 43 -7.168985 2 C s
# 39 -6.867880 2 C s 10 6.812299 1 C s
# 72 -6.356542 3 C s 44 4.045856 2 C px
# 120 -3.834697 7 H s 130 -3.759571 8 H s
# 68 3.291871 3 C s 15 3.225270 1 C px
#
# Vector 40 Occ=0.000000D+00 E= 2.966772D-01
# MO Center= -1.9D-01, -6.9D-03, -1.1D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.654594 2 C s 72 -13.760086 3 C s
# 10 -6.755827 1 C s 14 -6.290774 1 C s
# 73 5.453045 3 C px 45 -4.189342 2 C py
# 75 4.089218 3 C pz 111 3.612128 6 H s
# 39 3.398216 2 C s 101 -3.265874 5 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.284794D-01
# MO Center= 2.1D-01, 3.4D-01, -4.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 44.530470 2 C s 72 -24.268104 3 C s
# 39 7.156780 2 C s 140 -5.769415 9 H s
# 150 -5.671412 10 H s 68 -4.006288 3 C s
# 75 3.636869 3 C pz 141 -3.629354 9 H s
# 46 3.610697 2 C pz 151 -3.279146 10 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.021571D-01
# MO Center= -2.0D-01, 2.5D-01, -3.7D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.470622 2 C s 14 5.406542 1 C s
# 10 3.713064 1 C s 35 -2.639217 2 C s
# 44 2.006901 2 C px 120 -1.846217 7 H s
# 6 -1.769217 1 C s 130 -1.656048 8 H s
# 56 -1.462239 2 C dyy 58 -1.451225 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.175462D-01
# MO Center= 1.4D-01, -3.7D-02, 6.8D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.885269 2 C s 68 -7.746270 3 C s
# 72 -6.101678 3 C s 64 2.904711 3 C s
# 14 -2.779354 1 C s 46 2.324059 2 C pz
# 130 -2.170125 8 H s 10 2.034151 1 C s
# 111 1.776310 6 H s 16 -1.717183 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.256630D-01
# MO Center= -6.7D-01, 3.2D-01, -3.8D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.699137 3 C s 72 -2.608280 3 C s
# 120 2.465600 7 H s 141 1.960354 9 H s
# 150 -1.920957 10 H s 45 -1.906004 2 C py
# 140 1.846159 9 H s 130 -1.743366 8 H s
# 151 -1.579150 10 H s 46 -1.455143 2 C pz
#
# Vector 45 Occ=0.000000D+00 E= 4.326953D-01
# MO Center= -7.9D-02, -9.0D-02, 1.4D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.858586 2 C s 10 5.530402 1 C s
# 14 4.082771 1 C s 72 3.962117 3 C s
# 91 3.800144 4 H s 74 3.631988 3 C py
# 101 -3.050480 5 H s 73 2.949561 3 C px
# 110 -2.809976 6 H s 90 2.658480 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.793314D-01
# MO Center= 1.2D-01, -1.5D-01, -4.3D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.022090 1 C s 72 6.855889 3 C s
# 39 -5.112897 2 C s 43 -4.646854 2 C s
# 46 -3.794416 2 C pz 45 -3.456862 2 C py
# 151 -2.740593 10 H s 6 -2.639974 1 C s
# 141 2.468209 9 H s 16 2.316118 1 C py
#
# Vector 47 Occ=0.000000D+00 E= 4.851847D-01
# MO Center= 4.8D-01, -2.8D-01, 7.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.444525 3 C s 68 -3.562442 3 C s
# 43 -2.815068 2 C s 45 2.437974 2 C py
# 100 -2.378608 5 H s 101 -2.214043 5 H s
# 16 -1.935793 1 C py 64 1.607673 3 C s
# 39 -1.551725 2 C s 91 -1.554560 4 H s
#
# Vector 48 Occ=0.000000D+00 E= 5.069114D-01
# MO Center= 1.3D-01, -3.9D-01, 7.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.017530 1 C s 39 -10.688046 2 C s
# 68 7.495292 3 C s 14 -5.993406 1 C s
# 43 4.059163 2 C s 72 -3.899321 3 C s
# 6 -3.185520 1 C s 35 3.105100 2 C s
# 64 -2.764032 3 C s 150 2.616533 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.277966D-01
# MO Center= 9.6D-03, -4.0D-02, 1.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.550103 3 C s 14 7.859888 1 C s
# 43 -6.128882 2 C s 44 4.397097 2 C px
# 72 -2.941017 3 C s 17 -2.549889 1 C pz
# 39 -2.514709 2 C s 10 -2.366345 1 C s
# 64 -2.368581 3 C s 40 -2.336952 2 C px
#
# Vector 50 Occ=0.000000D+00 E= 5.375503D-01
# MO Center= 1.7D-01, -3.3D-01, 3.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.140054 1 C s 14 -3.024311 1 C s
# 41 -1.915741 2 C py 71 1.841890 3 C pz
# 72 1.823541 3 C s 40 1.557974 2 C px
# 111 1.545793 6 H s 44 -1.532831 2 C px
# 13 -1.432597 1 C pz 75 -1.180938 3 C pz
#
# Vector 51 Occ=0.000000D+00 E= 5.462244D-01
# MO Center= 3.2D-02, 2.0D-01, 3.3D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.320158 1 C s 72 7.119369 3 C s
# 39 -6.973506 2 C s 68 -5.150474 3 C s
# 73 -3.016459 3 C px 6 -2.931774 1 C s
# 14 -2.910701 1 C s 45 2.638795 2 C py
# 43 -2.548604 2 C s 91 -2.401840 4 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.585220D-01
# MO Center= 9.2D-02, 5.0D-01, -4.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.152952 2 C s 72 -4.744002 3 C s
# 10 4.578689 1 C s 43 3.626081 2 C s
# 68 2.708727 3 C s 131 -2.485421 8 H s
# 12 2.053381 1 C py 46 1.946507 2 C pz
# 120 -1.847035 7 H s 140 -1.614006 9 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.607348D-01
# MO Center= 4.5D-02, 1.5D-02, -1.4D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.225990 2 C s 14 -4.045218 1 C s
# 68 -3.312924 3 C s 140 -2.244357 9 H s
# 10 -2.140711 1 C s 141 2.073961 9 H s
# 11 2.010642 1 C px 111 -2.015154 6 H s
# 15 -1.943553 1 C px 40 1.692045 2 C px
#
# Vector 54 Occ=0.000000D+00 E= 5.672289D-01
# MO Center= -2.7D-01, 2.3D-01, -4.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.138199 2 C s 39 4.365040 2 C s
# 14 -4.247518 1 C s 72 -2.871724 3 C s
# 44 -2.837596 2 C px 110 2.660256 6 H s
# 12 -2.484747 1 C py 150 -2.463681 10 H s
# 10 -2.328156 1 C s 40 2.160069 2 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.802049D-01
# MO Center= -9.5D-01, -1.6D-01, -1.5D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.170605 1 C s 91 -3.161291 4 H s
# 130 -2.851198 8 H s 131 2.844900 8 H s
# 39 2.359737 2 C s 73 -2.306626 3 C px
# 44 2.242855 2 C px 13 -2.231218 1 C pz
# 74 -2.207843 3 C py 101 2.133156 5 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.846052D-01
# MO Center= 1.0D-01, 8.6D-02, -2.9D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 14.783903 2 C s 43 12.849774 2 C s
# 72 -7.033903 3 C s 68 -6.417706 3 C s
# 14 -5.393425 1 C s 35 -3.951659 2 C s
# 150 -3.411278 10 H s 140 -2.940690 9 H s
# 11 -2.424893 1 C px 56 -2.193878 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.897916D-01
# MO Center= -3.5D-01, 2.1D-01, -1.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.618391 2 C s 11 -2.903824 1 C px
# 68 -2.593804 3 C s 151 -2.207106 10 H s
# 42 2.110175 2 C pz 15 1.883204 1 C px
# 13 1.704428 1 C pz 14 1.701176 1 C s
# 35 -1.648407 2 C s 40 -1.648075 2 C px
#
# Vector 58 Occ=0.000000D+00 E= 6.089261D-01
# MO Center= 8.1D-01, -4.4D-01, 6.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.524753 1 C s 43 -5.243073 2 C s
# 10 4.633001 1 C s 100 -4.374153 5 H s
# 90 3.667088 4 H s 73 3.432924 3 C px
# 69 2.936308 3 C px 46 -2.678772 2 C pz
# 17 2.323935 1 C pz 140 2.307910 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.295195D-01
# MO Center= 4.6D-01, -2.6D-01, 1.3D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 14.251177 2 C s 14 -12.518116 1 C s
# 39 12.306492 2 C s 68 -8.021164 3 C s
# 10 -3.712304 1 C s 150 -3.117788 10 H s
# 71 3.082935 3 C pz 44 -2.620626 2 C px
# 15 -2.584186 1 C px 35 -2.481931 2 C s
#
# Vector 60 Occ=0.000000D+00 E= 6.453701D-01
# MO Center= 9.8D-02, -8.9D-02, 9.7D-02, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.574237 1 C s 43 -10.253015 2 C s
# 10 8.180785 1 C s 72 6.917704 3 C s
# 39 6.734746 2 C s 68 -6.765806 3 C s
# 40 3.695403 2 C px 110 -3.129083 6 H s
# 70 -3.055554 3 C py 130 -3.060556 8 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.910401D-01
# MO Center= -4.1D-01, 2.0D-01, -1.1D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.526165 3 C s 43 14.713508 2 C s
# 14 11.152490 1 C s 10 -5.500785 1 C s
# 68 4.487431 3 C s 120 -3.329643 7 H s
# 73 3.180069 3 C px 75 3.120174 3 C pz
# 130 -3.096560 8 H s 11 -3.047824 1 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.354148D-01
# MO Center= 6.1D-03, 1.7D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.923046 2 C s 39 -16.143381 2 C s
# 14 -15.367811 1 C s 72 -13.882398 3 C s
# 10 10.651828 1 C s 35 4.464930 2 C s
# 68 3.866319 3 C s 40 3.803461 2 C px
# 15 -3.551492 1 C px 140 -3.048239 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.784345D-01
# MO Center= -1.6D-01, 1.1D-01, -2.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.546406 2 C s 72 -2.406719 3 C s
# 68 2.203385 3 C s 41 1.869092 2 C py
# 12 -1.818674 1 C py 39 -1.732359 2 C s
# 69 1.219731 3 C px 101 1.160822 5 H s
# 99 -1.151433 5 H s 14 -1.141452 1 C s
#
# Vector 64 Occ=0.000000D+00 E= 7.863554D-01
# MO Center= -5.3D-02, 1.1D-01, 2.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.328041 2 C s 14 -6.349984 1 C s
# 39 -5.804717 2 C s 10 4.419195 1 C s
# 72 -2.663494 3 C s 70 1.879159 3 C py
# 69 1.833103 3 C px 42 -1.705725 2 C pz
# 13 1.619232 1 C pz 6 -1.580016 1 C s
#
# Vector 65 Occ=0.000000D+00 E= 8.366982D-01
# MO Center= -4.4D-01, 6.5D-02, 2.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.423095 2 C s 68 3.246587 3 C s
# 72 -3.188005 3 C s 42 -1.283305 2 C pz
# 10 -1.256701 1 C s 39 -1.100323 2 C s
# 13 1.029644 1 C pz 40 -0.989096 2 C px
# 45 -0.933893 2 C py 150 -0.895474 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 8.970693D-01
# MO Center= 2.6D-01, -3.6D-01, 4.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.898830 3 C s 43 -3.535664 2 C s
# 10 2.911489 1 C s 68 -2.760753 3 C s
# 70 2.011499 3 C py 69 1.792195 3 C px
# 89 1.774936 4 H s 41 -1.500934 2 C py
# 91 -1.239779 4 H s 73 -1.131681 3 C px
#
# Vector 67 Occ=0.000000D+00 E= 9.222652D-01
# MO Center= 2.8D-01, -4.3D-01, 4.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.697648 3 C s 69 -2.473944 3 C px
# 43 -2.295029 2 C s 39 -2.267714 2 C s
# 40 2.204007 2 C px 99 1.845103 5 H s
# 10 1.773793 1 C s 101 -1.535817 5 H s
# 73 1.329397 3 C px 70 -1.227005 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 9.386512D-01
# MO Center= 4.5D-02, 7.3D-03, -9.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.163188 2 C s 42 1.619265 2 C pz
# 10 -1.246603 1 C s 41 -1.210523 2 C py
# 71 1.109170 3 C pz 13 -1.000913 1 C pz
# 11 -0.991421 1 C px 101 0.985946 5 H s
# 109 -0.967155 6 H s 68 -0.943122 3 C s
#
# Vector 69 Occ=0.000000D+00 E= 9.590931D-01
# MO Center= 6.1D-01, -5.1D-01, 5.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.228824 2 C s 72 -2.463089 3 C s
# 71 -1.290724 3 C pz 10 -1.041953 1 C s
# 140 -0.980933 9 H s 97 0.927068 4 H pz
# 46 0.917142 2 C pz 74 -0.913207 3 C py
# 25 -0.882630 1 C dxy 107 0.839255 5 H pz
#
# Vector 70 Occ=0.000000D+00 E= 1.008471D+00
# MO Center= -2.5D-02, -6.4D-02, -5.6D-03, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.912751 2 C s 14 3.027041 1 C s
# 41 -2.421242 2 C py 12 2.055792 1 C py
# 10 -1.897305 1 C s 43 -1.858626 2 C s
# 35 -1.648525 2 C s 56 -1.605860 2 C dyy
# 139 1.543954 9 H s 129 1.513740 8 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.046966D+00
# MO Center= -8.5D-02, 1.9D-01, -1.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.499043 3 C s 39 -4.162236 2 C s
# 41 2.522217 2 C py 69 -1.921380 3 C px
# 13 -1.878020 1 C pz 73 1.816368 3 C px
# 71 -1.638257 3 C pz 10 1.599580 1 C s
# 101 -1.528506 5 H s 64 -1.501910 3 C s
#
# Vector 72 Occ=0.000000D+00 E= 1.078720D+00
# MO Center= 3.4D-01, -8.5D-02, 4.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.812976 2 C s 10 -4.283546 1 C s
# 14 2.687970 1 C s 68 -2.108971 3 C s
# 6 1.476481 1 C s 41 1.440190 2 C py
# 70 -1.417141 3 C py 35 -1.406877 2 C s
# 140 -1.378869 9 H s 72 -1.232929 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.117760D+00
# MO Center= -4.5D-01, 1.6D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.404553 1 C s 43 -4.067002 2 C s
# 14 3.531005 1 C s 6 -2.714759 1 C s
# 29 -2.265926 1 C dzz 68 2.275847 3 C s
# 27 -2.033951 1 C dyy 40 -2.032988 2 C px
# 39 -1.781539 2 C s 41 1.560615 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 1.133381D+00
# MO Center= -5.1D-01, 1.5D-01, -1.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.538862 2 C s 68 -5.159280 3 C s
# 42 5.004028 2 C pz 13 -3.873595 1 C pz
# 72 2.531298 3 C s 70 -2.136928 3 C py
# 35 -1.916088 2 C s 12 -1.853921 1 C py
# 119 1.779739 7 H s 149 1.722282 10 H s
#
# Vector 75 Occ=0.000000D+00 E= 1.153046D+00
# MO Center= -9.7D-02, 1.3D-01, 3.0D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 3.180104 2 C pz 39 3.079063 2 C s
# 12 2.585826 1 C py 64 -2.465673 3 C s
# 41 -2.338591 2 C py 72 2.267902 3 C s
# 82 -2.144003 3 C dxx 43 -1.976631 2 C s
# 45 1.931694 2 C py 14 -1.797939 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.170686D+00
# MO Center= -3.2D-01, 2.9D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.079017 3 C s 64 -2.041971 3 C s
# 72 -1.963203 3 C s 39 -1.514112 2 C s
# 10 -1.418802 1 C s 82 -1.342831 3 C dxx
# 87 -1.289093 3 C dzz 120 1.285796 7 H s
# 85 -1.221723 3 C dyy 12 -1.146124 1 C py
#
# Vector 77 Occ=0.000000D+00 E= 1.196463D+00
# MO Center= -8.2D-02, -5.7D-02, -8.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.349407 2 C s 41 3.064292 2 C py
# 10 -2.894573 1 C s 72 -2.199456 3 C s
# 14 -2.131748 1 C s 42 1.988756 2 C pz
# 139 -1.698344 9 H s 29 1.584465 1 C dzz
# 11 -1.518869 1 C px 12 -1.355912 1 C py
#
# Vector 78 Occ=0.000000D+00 E= 1.210470D+00
# MO Center= -2.8D-01, 1.7D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.393423 3 C s 10 4.234993 1 C s
# 64 2.641653 3 C s 45 -1.995517 2 C py
# 6 -1.932054 1 C s 87 1.691972 3 C dzz
# 27 -1.611538 1 C dyy 82 1.577306 3 C dxx
# 85 1.565814 3 C dyy 129 1.515527 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.220981D+00
# MO Center= 1.4D-01, -3.8D-02, 1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.546890 3 C s 10 -3.652195 1 C s
# 43 -3.420674 2 C s 14 3.372991 1 C s
# 71 -2.484850 3 C pz 64 -2.431083 3 C s
# 85 -2.200723 3 C dyy 149 1.744350 10 H s
# 6 1.696003 1 C s 69 -1.603297 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.257911D+00
# MO Center= -3.6D-01, -6.0D-02, 1.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.233620 1 C s 43 -4.518772 2 C s
# 39 -4.339830 2 C s 11 4.104170 1 C px
# 68 3.581797 3 C s 6 -2.830215 1 C s
# 72 2.606827 3 C s 27 -2.556853 1 C dyy
# 29 -2.258059 1 C dzz 71 -1.980563 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.287414D+00
# MO Center= 1.8D-01, -1.6D-02, 1.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.578173 2 C s 40 -3.595298 2 C px
# 10 -2.881915 1 C s 43 2.401531 2 C s
# 24 -2.028573 1 C dxx 68 -2.012860 3 C s
# 90 1.712337 4 H s 100 -1.716080 5 H s
# 11 -1.615211 1 C px 73 1.439123 3 C px
#
# Vector 82 Occ=0.000000D+00 E= 1.305008D+00
# MO Center= -3.3D-01, 3.3D-02, -8.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.672228 3 C s 39 -8.051979 2 C s
# 72 -5.260027 3 C s 10 -4.484908 1 C s
# 71 -2.847364 3 C pz 40 -2.562573 2 C px
# 69 -2.386334 3 C px 41 2.347691 2 C py
# 13 -2.109486 1 C pz 42 -2.094301 2 C pz
#
# Vector 83 Occ=0.000000D+00 E= 1.336322D+00
# MO Center= -2.2D-01, 2.4D-01, -2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.387696 2 C px 54 1.496564 2 C dxy
# 44 -1.476120 2 C px 58 1.366108 2 C dzz
# 120 -1.245667 7 H s 39 -1.225453 2 C s
# 85 -1.224043 3 C dyy 24 1.190662 1 C dxx
# 6 1.140796 1 C s 10 1.134592 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.352188D+00
# MO Center= 3.3D-01, 9.1D-02, -2.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.641284 2 C s 43 -4.314396 2 C s
# 35 -3.050983 2 C s 56 -2.321644 2 C dyy
# 40 -2.232082 2 C px 53 -2.048908 2 C dxx
# 57 -1.951681 2 C dyz 72 1.875814 3 C s
# 109 1.655099 6 H s 58 -1.566549 2 C dzz
#
# Vector 85 Occ=0.000000D+00 E= 1.386215D+00
# MO Center= -4.5D-01, 1.6D-01, -4.6D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.415484 2 C s 99 2.468802 5 H s
# 82 -2.429571 3 C dxx 64 -2.097914 3 C s
# 41 -2.071700 2 C py 12 -1.950508 1 C py
# 10 1.920518 1 C s 109 1.831933 6 H s
# 24 -1.666297 1 C dxx 87 -1.667414 3 C dzz
#
# Vector 86 Occ=0.000000D+00 E= 1.399977D+00
# MO Center= 2.8D-01, -1.2D-01, -2.4D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.105760 1 C s 68 3.998673 3 C s
# 39 -3.212654 2 C s 64 -2.967065 3 C s
# 87 -2.424038 3 C dzz 72 -2.379301 3 C s
# 85 -2.159643 3 C dyy 29 -2.085908 1 C dzz
# 82 -2.093040 3 C dxx 109 2.068350 6 H s
#
# Vector 87 Occ=0.000000D+00 E= 1.418783D+00
# MO Center= 1.9D-01, 1.5D-01, 8.5D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.137420 2 C s 39 4.112056 2 C s
# 14 -2.689197 1 C s 11 -2.588680 1 C px
# 72 -2.281547 3 C s 24 -2.197147 1 C dxx
# 41 2.207738 2 C py 140 -2.076397 9 H s
# 100 2.001440 5 H s 69 -1.947928 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.452231D+00
# MO Center= -9.9D-01, 2.4D-01, -3.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 3.564935 7 H s 13 -2.406849 1 C pz
# 39 2.291866 2 C s 14 -2.107545 1 C s
# 129 -2.078895 8 H s 149 -2.002555 10 H s
# 120 1.923157 7 H s 29 -1.910007 1 C dzz
# 28 -1.702320 1 C dyz 127 -1.672247 7 H pz
#
# Vector 89 Occ=0.000000D+00 E= 1.453899D+00
# MO Center= 6.4D-01, -1.0D-01, 2.9D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.526159 2 C s 10 -6.449230 1 C s
# 43 6.422838 2 C s 72 -3.379366 3 C s
# 6 2.825235 1 C s 29 2.578363 1 C dzz
# 89 2.230112 4 H s 100 -2.151387 5 H s
# 119 -2.055333 7 H s 99 -1.962931 5 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.466516D+00
# MO Center= -1.2D-01, 3.1D-01, -4.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.423966 2 C s 10 -6.279337 1 C s
# 43 3.671836 2 C s 68 -3.105456 3 C s
# 58 -2.531482 2 C dzz 35 -2.354765 2 C s
# 72 -2.323336 3 C s 110 2.248981 6 H s
# 40 -1.993279 2 C px 83 -1.918603 3 C dxy
#
# Vector 91 Occ=0.000000D+00 E= 1.477726D+00
# MO Center= -9.7D-02, -1.3D-01, 1.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.878359 2 C s 72 -4.249134 3 C s
# 10 -3.252611 1 C s 129 -2.437502 8 H s
# 89 -2.390573 4 H s 28 2.270605 1 C dyz
# 39 -2.197132 2 C s 90 -2.066190 4 H s
# 27 2.044735 1 C dyy 68 1.753277 3 C s
#
# Vector 92 Occ=0.000000D+00 E= 1.508340D+00
# MO Center= 4.4D-01, -3.4D-01, 4.0D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.102495 1 C s 39 -7.842772 2 C s
# 68 6.923388 3 C s 6 -4.266290 1 C s
# 27 -3.802696 1 C dyy 56 3.781460 2 C dyy
# 35 3.471018 2 C s 129 3.431634 8 H s
# 24 -2.754954 1 C dxx 53 2.319589 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.519003D+00
# MO Center= 9.9D-02, 1.9D-01, -2.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.201459 2 C s 14 -9.526449 1 C s
# 68 -6.919931 3 C s 39 4.454833 2 C s
# 10 4.048145 1 C s 6 -3.256982 1 C s
# 40 2.980122 2 C px 15 -2.545947 1 C px
# 140 -2.478390 9 H s 129 2.137692 8 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.556911D+00
# MO Center= -3.4D-01, 1.5D-01, -4.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.307981 1 C s 43 8.638969 2 C s
# 39 -7.629330 2 C s 72 -6.048755 3 C s
# 35 5.080590 2 C s 58 4.501427 2 C dzz
# 149 -3.981689 10 H s 53 3.450526 2 C dxx
# 24 -3.095244 1 C dxx 89 2.795583 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.567431D+00
# MO Center= 2.4D-01, -4.3D-02, -8.8D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.410825 2 C s 68 7.638142 3 C s
# 72 -7.451466 3 C s 14 -4.059058 1 C s
# 10 -3.118854 1 C s 85 -3.128048 3 C dyy
# 57 2.578208 2 C dyz 119 2.314041 7 H s
# 149 -2.314252 10 H s 42 -2.138062 2 C pz
#
# Vector 96 Occ=0.000000D+00 E= 1.597542D+00
# MO Center= -4.4D-01, 8.5D-02, -2.6D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.405685 1 C s 39 -6.084440 2 C s
# 43 5.785549 2 C s 139 -4.217436 9 H s
# 54 3.836952 2 C dxy 35 3.729940 2 C s
# 25 3.533904 1 C dxy 56 3.399093 2 C dyy
# 6 -2.524025 1 C s 146 2.263100 9 H py
#
# Vector 97 Occ=0.000000D+00 E= 1.630596D+00
# MO Center= -4.1D-01, 1.8D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.911207 2 C s 14 8.651224 1 C s
# 35 -5.512098 2 C s 68 -4.325098 3 C s
# 43 -4.177894 2 C s 53 -4.183559 2 C dxx
# 56 -4.073656 2 C dyy 58 -4.018146 2 C dzz
# 6 3.719987 1 C s 11 -2.772217 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 1.703676D+00
# MO Center= -1.4D-01, -2.6D-01, 1.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.976564 2 C s 72 -6.289035 3 C s
# 68 4.844132 3 C s 99 4.433143 5 H s
# 82 -4.069992 3 C dxx 6 3.157642 1 C s
# 29 2.903468 1 C dzz 109 -2.904540 6 H s
# 139 -2.917800 9 H s 10 -2.888234 1 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.738323D+00
# MO Center= 2.0D-01, 6.0D-02, -2.4D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.037829 2 C s 55 -4.042041 2 C dxz
# 89 -3.903600 4 H s 26 -3.542254 1 C dxz
# 72 -3.436817 3 C s 83 3.141662 3 C dxy
# 64 2.844524 3 C s 42 -2.694845 2 C pz
# 85 2.587809 3 C dyy 68 2.561277 3 C s
#
# Vector 100 Occ=0.000000D+00 E= 2.598004D+00
# MO Center= -7.4D-01, 2.1D-01, -1.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.677845 8 H s 119 2.549918 7 H s
# 139 -2.042549 9 H s 149 1.954379 10 H s
# 12 -1.734052 1 C py 41 1.730856 2 C py
# 13 -1.407599 1 C pz 16 1.185830 1 C py
# 42 1.189280 2 C pz 45 -1.018355 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.671386D+00
# MO Center= -3.2D-01, 2.6D-01, -1.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.908029 2 C s 72 -5.180855 3 C s
# 39 -4.488334 2 C s 109 -3.186598 6 H s
# 14 -2.837081 1 C s 99 -2.644712 5 H s
# 139 1.582089 9 H s 74 -1.423549 3 C py
# 46 1.251175 2 C pz 68 1.236854 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 2.722837D+00
# MO Center= 7.6D-01, -5.8D-01, 4.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.152478 4 H s 72 3.048676 3 C s
# 43 -2.681599 2 C s 99 2.024584 5 H s
# 64 -1.892376 3 C s 149 -1.878575 10 H s
# 70 1.312189 3 C py 85 -1.150959 3 C dyy
# 82 -1.132462 3 C dxx 45 1.109441 2 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.771486D+00
# MO Center= 3.0D-01, -1.9D-01, 1.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.247888 1 C s 39 3.067128 2 C s
# 43 -2.591586 2 C s 10 -2.453629 1 C s
# 109 2.190229 6 H s 99 -1.835024 5 H s
# 149 -1.727777 10 H s 89 -1.668251 4 H s
# 119 1.359174 7 H s 64 1.284182 3 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.814502D+00
# MO Center= 3.9D-01, -2.7D-01, 3.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.542953 2 C s 14 -3.298884 1 C s
# 89 -3.260286 4 H s 139 3.120672 9 H s
# 72 -2.036792 3 C s 99 1.999794 5 H s
# 109 -1.894036 6 H s 129 -1.867911 8 H s
# 69 -1.672221 3 C px 73 1.518350 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.877359D+00
# MO Center= 2.8D-01, 1.1D-02, 6.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 2.331093 5 H s 139 -2.100408 9 H s
# 41 1.801038 2 C py 149 1.725922 10 H s
# 69 -1.655454 3 C px 129 1.620707 8 H s
# 109 -1.593617 6 H s 73 1.257811 3 C px
# 141 1.262792 9 H s 45 -1.249395 2 C py
#
# Vector 106 Occ=0.000000D+00 E= 2.888196D+00
# MO Center= 2.2D-02, 3.6D-01, -5.7D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.553583 10 H s 43 3.313582 2 C s
# 139 2.928445 9 H s 119 -2.151072 7 H s
# 39 -2.049698 2 C s 109 1.520422 6 H s
# 35 -1.497656 2 C s 99 -1.411050 5 H s
# 13 1.341209 1 C pz 129 -1.154752 8 H s
#
# Vector 107 Occ=0.000000D+00 E= 2.933159D+00
# MO Center= -1.2D-01, 1.3D-02, 1.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.485026 1 C s 43 -3.296610 2 C s
# 99 2.840121 5 H s 119 2.553707 7 H s
# 129 2.263413 8 H s 64 -2.164895 3 C s
# 10 -1.652975 1 C s 35 1.558896 2 C s
# 89 1.554101 4 H s 53 1.545562 2 C dxx
#
# Vector 108 Occ=0.000000D+00 E= 3.000978D+00
# MO Center= -7.8D-02, -1.2D-01, 6.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.471564 8 H s 119 2.129787 7 H s
# 89 -2.066904 4 H s 10 -1.777415 1 C s
# 14 1.507068 1 C s 6 -1.274477 1 C s
# 64 1.045260 3 C s 24 -0.990375 1 C dxx
# 86 -0.989826 3 C dyz 149 0.910178 10 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.099799D+00
# MO Center= 1.2D-01, 5.7D-02, -1.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.943248 2 C s 72 -2.521895 3 C s
# 109 -2.124432 6 H s 14 -2.104017 1 C s
# 99 -1.698907 5 H s 89 -1.369395 4 H s
# 86 -0.977635 3 C dyz 68 0.954762 3 C s
# 10 0.948287 1 C s 64 0.889170 3 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.186267D+00
# MO Center= -7.7D-01, 1.8D-01, -6.4D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 1.962117 7 H s 13 -1.227355 1 C pz
# 129 -1.116356 8 H s 39 -1.102397 2 C s
# 26 1.060589 1 C dxz 149 0.978657 10 H s
# 109 -0.929330 6 H s 28 -0.881775 1 C dyz
# 72 -0.849803 3 C s 43 0.818163 2 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.215263D+00
# MO Center= -4.8D-01, -6.9D-03, -7.4D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.616508 2 C s 72 -1.576921 3 C s
# 39 -1.347676 2 C s 109 -1.327850 6 H s
# 129 1.310617 8 H s 25 -1.246324 1 C dxy
# 19 0.953829 1 C dxy 12 0.880501 1 C py
# 28 -0.688164 1 C dyz 16 -0.656675 1 C py
#
# Vector 112 Occ=0.000000D+00 E= 3.255929D+00
# MO Center= 4.9D-01, -3.5D-02, -4.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.215860 4 H s 139 1.833328 9 H s
# 149 -1.428869 10 H s 129 1.217234 8 H s
# 39 -1.185093 2 C s 42 -1.103146 2 C pz
# 41 -0.970913 2 C py 70 0.949109 3 C py
# 83 -0.951573 3 C dxy 57 0.771504 2 C dyz
#
# Vector 113 Occ=0.000000D+00 E= 3.303490D+00
# MO Center= 5.3D-01, -3.0D-01, 3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.658666 1 C s 119 -1.272372 7 H s
# 39 -1.214813 2 C s 84 1.211561 3 C dxz
# 43 -1.029572 2 C s 78 -1.027469 3 C dxz
# 14 0.873669 1 C s 53 0.838050 2 C dxx
# 40 0.819296 2 C px 109 -0.784465 6 H s
#
# Vector 114 Occ=0.000000D+00 E= 3.309824D+00
# MO Center= 5.5D-01, -3.8D-01, 2.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.376286 1 C s 68 -1.862686 3 C s
# 72 1.539012 3 C s 64 1.430487 3 C s
# 40 1.136653 2 C px 77 1.017592 3 C dxy
# 6 -1.009771 1 C s 43 -1.003284 2 C s
# 82 0.999341 3 C dxx 83 -0.962342 3 C dxy
#
# Vector 115 Occ=0.000000D+00 E= 3.381084D+00
# MO Center= 4.7D-01, -3.3D-01, 4.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.114030 1 C s 149 -1.390619 10 H s
# 42 -1.269719 2 C pz 41 -1.130633 2 C py
# 40 0.897888 2 C px 100 -0.828650 5 H s
# 39 -0.818908 2 C s 85 0.820136 3 C dyy
# 11 0.804825 1 C px 73 0.795231 3 C px
#
# Vector 116 Occ=0.000000D+00 E= 3.417422D+00
# MO Center= 3.2D-01, -2.2D-01, 3.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.450103 3 C s 39 4.317984 2 C s
# 42 2.424982 2 C pz 72 1.939986 3 C s
# 149 1.466607 10 H s 6 -1.316842 1 C s
# 38 1.182010 2 C pz 84 -1.149125 3 C dxz
# 70 -1.102027 3 C py 69 1.094372 3 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.450366D+00
# MO Center= -5.3D-01, 2.3D-01, -2.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.815208 1 C s 39 -5.547051 2 C s
# 11 3.763657 1 C px 40 3.432530 2 C px
# 7 1.851738 1 C px 72 1.845628 3 C s
# 53 -1.643483 2 C dxx 36 1.532844 2 C px
# 24 1.455656 1 C dxx 44 -1.357627 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.475646D+00
# MO Center= -2.9D-01, -9.2D-02, 1.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.611049 5 H s 65 -1.458821 3 C px
# 25 1.425292 1 C dxy 41 -1.402599 2 C py
# 139 1.150769 9 H s 105 -0.957432 5 H px
# 8 -0.845310 1 C py 64 -0.813677 3 C s
# 19 -0.809386 1 C dxy 82 -0.741106 3 C dxx
#
# Vector 119 Occ=0.000000D+00 E= 3.485877D+00
# MO Center= 3.1D-01, -1.3D-01, 1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.274011 3 C s 39 -2.913918 2 C s
# 129 -2.324317 8 H s 41 1.684456 2 C py
# 57 1.669712 2 C dyz 71 -1.616707 3 C pz
# 42 -1.598503 2 C pz 66 1.567995 3 C py
# 6 1.504446 1 C s 38 -1.511838 2 C pz
#
# Vector 120 Occ=0.000000D+00 E= 3.553169D+00
# MO Center= -5.5D-01, 2.2D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.302301 7 H s 9 -2.059875 1 C pz
# 129 -1.705247 8 H s 57 -1.575235 2 C dyz
# 8 -1.549508 1 C py 72 1.462973 3 C s
# 41 -1.367498 2 C py 13 -1.293183 1 C pz
# 139 1.159204 9 H s 127 -1.116201 7 H pz
#
# Vector 121 Occ=0.000000D+00 E= 3.561696D+00
# MO Center= -5.1D-01, 2.1D-01, -1.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.784978 3 C s 43 -2.192697 2 C s
# 139 1.675860 9 H s 99 1.591044 5 H s
# 13 -1.580343 1 C pz 26 -1.482625 1 C dxz
# 64 -1.457032 3 C s 37 -1.360067 2 C py
# 42 1.326551 2 C pz 109 -1.216192 6 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.576386D+00
# MO Center= -1.4D-01, 1.8D-01, -2.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -2.443901 9 H s 41 2.261565 2 C py
# 149 1.990849 10 H s 37 1.880854 2 C py
# 119 1.521813 7 H s 42 1.306849 2 C pz
# 12 -1.224084 1 C py 38 1.210984 2 C pz
# 13 -1.202882 1 C pz 129 -1.170774 8 H s
#
# Vector 123 Occ=0.000000D+00 E= 3.636393D+00
# MO Center= -3.6D-01, 2.1D-01, -2.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.908884 2 C dxy 109 -2.625007 6 H s
# 28 -2.162789 1 C dyz 139 -1.841702 9 H s
# 9 -1.400881 1 C pz 12 1.379661 1 C py
# 13 -1.331386 1 C pz 25 1.324861 1 C dxy
# 6 1.273261 1 C s 35 1.221107 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.643168D+00
# MO Center= -1.1D-01, 2.1D-01, -3.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 3.230862 7 H s 6 -2.721088 1 C s
# 139 2.528991 9 H s 56 -2.128776 2 C dyy
# 29 -2.049152 1 C dzz 40 -1.920849 2 C px
# 35 -1.846439 2 C s 39 -1.662500 2 C s
# 14 1.588398 1 C s 9 -1.461744 1 C pz
#
# Vector 125 Occ=0.000000D+00 E= 3.648822D+00
# MO Center= 1.0D-01, 1.3D-01, -1.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 -2.362413 10 H s 129 -2.338495 8 H s
# 39 2.169656 2 C s 58 2.030502 2 C dzz
# 68 -1.993076 3 C s 27 1.749051 1 C dyy
# 55 1.638143 2 C dxz 43 1.613812 2 C s
# 26 1.595065 1 C dxz 40 1.524657 2 C px
#
# Vector 126 Occ=0.000000D+00 E= 3.676080D+00
# MO Center= -3.7D-01, 2.0D-01, -2.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.349282 6 H s 129 -2.501474 8 H s
# 8 -2.238176 1 C py 28 2.027873 1 C dyz
# 25 1.795873 1 C dxy 89 -1.624967 4 H s
# 12 -1.600093 1 C py 56 -1.571455 2 C dyy
# 139 1.566411 9 H s 9 1.390274 1 C pz
#
# Vector 127 Occ=0.000000D+00 E= 3.766445D+00
# MO Center= -1.5D-02, -1.2D-02, 1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 3.393035 5 H s 43 -2.908270 2 C s
# 82 -2.841327 3 C dxx 64 -2.815642 3 C s
# 89 2.530851 4 H s 57 -2.179451 2 C dyz
# 149 2.164650 10 H s 72 2.112509 3 C s
# 83 -1.838380 3 C dxy 119 -1.694194 7 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.805285D+00
# MO Center= 2.0D-01, 2.6D-02, 1.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.673808 2 C dxz 89 2.616494 4 H s
# 85 -2.063516 3 C dyy 83 -1.844333 3 C dxy
# 84 1.837445 3 C dxz 149 1.818789 10 H s
# 109 1.535219 6 H s 65 1.511778 3 C px
# 66 1.407510 3 C py 10 -1.165309 1 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.830154D+00
# MO Center= -9.6D-01, 7.9D-02, -1.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.012321 2 C s 99 -2.243354 5 H s
# 72 -2.207799 3 C s 82 1.616047 3 C dxx
# 65 1.143080 3 C px 64 1.083991 3 C s
# 84 1.057338 3 C dxz 14 -0.998673 1 C s
# 57 0.908967 2 C dyz 39 -0.889858 2 C s
#
# Vector 130 Occ=0.000000D+00 E= 3.892079D+00
# MO Center= -1.5D-02, 2.1D-01, -2.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.132847 2 C s 14 -5.647963 1 C s
# 72 -2.363468 3 C s 11 1.624259 1 C px
# 15 -1.353294 1 C px 140 -1.313384 9 H s
# 7 1.267149 1 C px 40 1.211768 2 C px
# 10 1.199387 1 C s 150 -1.197648 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.940735D+00
# MO Center= 1.4D-01, 2.4D-03, 1.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.123447 5 H s 139 -1.064609 9 H s
# 39 1.051745 2 C s 149 1.006258 10 H s
# 26 0.907055 1 C dxz 37 0.866819 2 C py
# 65 -0.749585 3 C px 82 -0.730294 3 C dxx
# 55 0.724060 2 C dxz 38 0.670413 2 C pz
#
# Vector 132 Occ=0.000000D+00 E= 3.944585D+00
# MO Center= 5.9D-01, -3.8D-01, 6.7D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.215352 2 C s 72 -1.169897 3 C s
# 14 -0.889540 1 C s 41 0.674317 2 C py
# 109 -0.642231 6 H s 139 -0.616453 9 H s
# 153 0.594142 10 H py 140 -0.561755 9 H s
# 156 -0.552207 10 H py 104 -0.519484 5 H pz
#
# Vector 133 Occ=0.000000D+00 E= 3.983326D+00
# MO Center= 9.4D-01, -1.6D-01, 2.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 0.697058 7 H s 103 -0.627397 5 H py
# 139 -0.612134 9 H s 68 0.581373 3 C s
# 106 0.567885 5 H py 43 0.563183 2 C s
# 72 -0.553997 3 C s 8 -0.550840 1 C py
# 26 -0.543186 1 C dxz 13 -0.494626 1 C pz
#
# Vector 134 Occ=0.000000D+00 E= 3.990349D+00
# MO Center= 7.4D-01, -9.1D-01, 7.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.219922 1 C s 43 -1.699336 2 C s
# 94 0.851770 4 H pz 97 -0.768908 4 H pz
# 84 -0.694362 3 C dxz 78 0.668492 3 C dxz
# 86 -0.512241 3 C dyz 104 -0.507873 5 H pz
# 15 0.503422 1 C px 80 0.479146 3 C dyz
#
# Vector 135 Occ=0.000000D+00 E= 4.005031D+00
# MO Center= 2.0D-01, 2.5D-01, -2.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.801350 2 C s 89 1.122931 4 H s
# 83 -1.090533 3 C dxy 14 0.779638 1 C s
# 99 0.757738 5 H s 35 -0.726981 2 C s
# 64 -0.694106 3 C s 58 -0.662165 2 C dzz
# 85 -0.650187 3 C dyy 57 -0.615192 2 C dyz
#
# Vector 136 Occ=0.000000D+00 E= 4.051793D+00
# MO Center= -3.3D-01, 1.3D-01, -3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.033480 2 C s 14 0.954628 1 C s
# 55 -0.930636 2 C dxz 99 0.933434 5 H s
# 109 -0.871310 6 H s 84 -0.775809 3 C dxz
# 139 0.727899 9 H s 68 -0.694482 3 C s
# 57 -0.665917 2 C dyz 129 -0.635358 8 H s
#
# Vector 137 Occ=0.000000D+00 E= 4.064923D+00
# MO Center= -5.4D-01, 2.2D-01, -1.8D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.100712 1 C s 41 0.945269 2 C py
# 140 -0.822045 9 H s 150 0.750222 10 H s
# 145 0.733944 9 H px 45 0.701250 2 C py
# 55 -0.689901 2 C dxz 42 0.683872 2 C pz
# 46 0.629104 2 C pz 135 0.617757 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.113507D+00
# MO Center= 2.4D-01, 3.4D-02, 4.2D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.111363 2 C s 68 -2.059189 3 C s
# 35 -1.243246 2 C s 43 -1.035683 2 C s
# 70 -1.029716 3 C py 42 0.968586 2 C pz
# 71 0.958565 3 C pz 64 0.921604 3 C s
# 12 -0.865432 1 C py 72 0.813986 3 C s
#
# Vector 139 Occ=0.000000D+00 E= 4.134408D+00
# MO Center= -1.0D+00, 6.5D-02, -2.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.250155 1 C s 13 1.054382 1 C pz
# 28 -0.889279 1 C dyz 137 -0.796789 8 H pz
# 134 0.758051 8 H pz 40 -0.721607 2 C px
# 70 0.657996 3 C py 99 0.627382 5 H s
# 120 -0.602832 7 H s 72 -0.566826 3 C s
#
# Vector 140 Occ=0.000000D+00 E= 4.143539D+00
# MO Center= -6.4D-01, 1.7D-01, -3.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.225471 1 C s 72 -1.183053 3 C s
# 41 1.024122 2 C py 68 0.903644 3 C s
# 13 -0.853555 1 C pz 11 -0.813789 1 C px
# 43 0.815389 2 C s 89 0.778792 4 H s
# 99 0.755784 5 H s 71 -0.726873 3 C pz
#
# Vector 141 Occ=0.000000D+00 E= 4.173960D+00
# MO Center= 6.5D-02, 1.7D-01, -2.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.571988 2 C s 72 -1.579616 3 C s
# 14 1.453689 1 C s 39 1.356265 2 C s
# 42 -1.228129 2 C pz 89 0.897159 4 H s
# 83 -0.860811 3 C dxy 41 0.771504 2 C py
# 11 -0.766269 1 C px 109 -0.757526 6 H s
#
# Vector 142 Occ=0.000000D+00 E= 4.213503D+00
# MO Center= 3.2D-02, 1.5D-01, -4.6D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.529327 2 C s 10 -1.918924 1 C s
# 68 -1.641354 3 C s 40 -1.039824 2 C px
# 69 1.000716 3 C px 41 -0.894804 2 C py
# 12 0.874643 1 C py 35 -0.866215 2 C s
# 71 0.816807 3 C pz 53 -0.715233 2 C dxx
#
# Vector 143 Occ=0.000000D+00 E= 4.237460D+00
# MO Center= -1.3D-02, 2.4D-01, -3.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.120341 2 C s 68 -2.486231 3 C s
# 43 1.498408 2 C s 14 1.402801 1 C s
# 11 -0.976242 1 C px 42 0.969417 2 C pz
# 99 0.803611 5 H s 130 -0.807602 8 H s
# 83 -0.744223 3 C dxy 120 -0.734870 7 H s
#
# Vector 144 Occ=0.000000D+00 E= 4.329059D+00
# MO Center= -7.9D-01, 2.2D-01, -3.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.087370 1 C s 99 1.379730 5 H s
# 129 -1.262735 8 H s 14 1.248580 1 C s
# 82 -1.245338 3 C dxx 119 -1.203621 7 H s
# 40 -1.176389 2 C px 43 1.141840 2 C s
# 109 -1.123653 6 H s 7 -1.090110 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.529056D+00
# MO Center= 2.8D-01, -1.4D-01, 1.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.650269 2 C s 72 -2.324611 3 C s
# 68 2.078103 3 C s 14 1.467097 1 C s
# 89 -1.272577 4 H s 99 -1.207169 5 H s
# 83 1.009605 3 C dxy 39 -0.995064 2 C s
# 150 -0.945673 10 H s 140 -0.846547 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.827291D+00
# MO Center= 1.2D-02, -1.3D-01, 8.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.780257 2 C s 14 1.701522 1 C s
# 36 1.557756 2 C px 7 1.283403 1 C px
# 39 1.203705 2 C s 6 0.917289 1 C s
# 24 0.905609 1 C dxx 68 -0.858234 3 C s
# 53 -0.748227 2 C dxx 40 0.705255 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.941666D+00
# MO Center= 3.9D-01, -2.6D-02, -1.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.910699 2 C s 72 -2.381166 3 C s
# 14 -2.348511 1 C s 35 1.414791 2 C s
# 10 1.164804 1 C s 64 -1.108673 3 C s
# 39 -1.100164 2 C s 58 1.096739 2 C dzz
# 38 1.064410 2 C pz 53 0.972435 2 C dxx
#
# Vector 148 Occ=0.000000D+00 E= 5.017726D+00
# MO Center= 1.0D+00, -7.4D-01, 8.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.121165 5 H s 65 1.079083 3 C px
# 90 -0.977468 4 H s 102 0.895601 5 H px
# 73 -0.858850 3 C px 93 0.718905 4 H py
# 66 0.710710 3 C py 78 0.673641 3 C dxz
# 89 0.602728 4 H s 79 -0.591170 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.061273D+00
# MO Center= -5.7D-01, 1.6D-01, -4.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -1.216965 9 H s 8 1.170841 1 C py
# 37 1.045817 2 C py 129 0.927007 8 H s
# 149 0.920465 10 H s 54 0.865080 2 C dxy
# 19 -0.759967 1 C dxy 133 0.754045 8 H py
# 89 0.627172 4 H s 143 0.602643 9 H py
#
# Vector 150 Occ=0.000000D+00 E= 5.096199D+00
# MO Center= -1.3D+00, 5.8D-01, -2.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.297086 2 C s 72 -2.379906 3 C s
# 9 -1.440591 1 C pz 39 -1.189030 2 C s
# 22 -1.077788 1 C dyz 55 -1.071884 2 C dxz
# 20 0.931823 1 C dxz 109 -0.913511 6 H s
# 119 0.829387 7 H s 68 0.797622 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.114393D+00
# MO Center= -8.5D-02, 3.2D-01, -4.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.689699 2 C s 72 -1.006031 3 C s
# 8 0.886815 1 C py 37 -0.890545 2 C py
# 149 -0.794858 10 H s 140 -0.738341 9 H s
# 143 -0.734927 9 H py 48 -0.649278 2 C dxy
# 19 -0.631029 1 C dxy 38 -0.625361 2 C pz
#
# Vector 152 Occ=0.000000D+00 E= 8.750962D+00
# MO Center= 8.0D-01, -4.0D-01, 4.7D-01, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.176539 3 C s 68 4.977038 3 C s
# 39 3.647609 2 C s 35 3.046944 2 C s
# 76 -2.816918 3 C dxx 79 -2.824536 3 C dyy
# 81 -2.819697 3 C dzz 82 -2.043419 3 C dxx
# 87 -2.041470 3 C dzz 85 -1.985279 3 C dyy
#
# Vector 153 Occ=0.000000D+00 E= 8.817980D+00
# MO Center= -9.5D-01, 2.9D-01, -3.0D-01, r^2= 9.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.382143 1 C s 6 6.217982 1 C s
# 18 -2.981477 1 C dxx 21 -2.979357 1 C dyy
# 23 -2.977557 1 C dzz 39 2.772285 2 C s
# 35 2.536206 2 C s 29 -2.342776 1 C dzz
# 24 -2.318531 1 C dxx 27 -2.303311 1 C dyy
#
# Vector 154 Occ=0.000000D+00 E= 8.851496D+00
# MO Center= 2.9D-01, 8.3D-02, -1.1D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.420211 2 C s 35 4.785080 2 C s
# 68 -4.277934 3 C s 10 -3.752202 1 C s
# 64 -2.743726 3 C s 50 -2.560756 2 C dyy
# 52 -2.554058 2 C dzz 47 -2.521091 2 C dxx
# 56 -2.323947 2 C dyy 53 -2.256158 2 C dxx
#
# Vector 155 Occ=0.000000D+00 E= 3.473815D+01
# MO Center= 8.7D-01, -5.0D-01, 5.9D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.848917 3 C s 64 5.761577 3 C s
# 60 -4.192559 3 C s 39 2.697571 2 C s
# 81 -2.559830 3 C dzz 76 -2.527813 3 C dxx
# 79 -2.539797 3 C dyy 87 -2.453374 3 C dzz
# 59 2.375266 3 C s 72 -2.341861 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509599D+01
# MO Center= -9.4D-01, 2.6D-01, -2.7D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.745623 1 C s 6 5.524600 1 C s
# 2 -4.195470 1 C s 39 2.926331 2 C s
# 24 -2.594696 1 C dxx 18 -2.573195 1 C dxx
# 21 -2.553072 1 C dyy 23 -2.549360 1 C dzz
# 29 -2.486089 1 C dzz 27 -2.432582 1 C dyy
#
# Vector 157 Occ=0.000000D+00 E= 3.545142D+01
# MO Center= 2.1D-01, 2.1D-01, -2.6D-01, r^2= 9.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.703188 2 C s 10 -4.793157 1 C s
# 35 4.556209 2 C s 31 -4.048573 2 C s
# 68 -3.876800 3 C s 56 -2.859727 2 C dyy
# 53 -2.842456 2 C dxx 58 -2.776081 2 C dzz
# 50 -2.481805 2 C dyy 52 -2.480810 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017529D+01
# MO Center= 3.6D-01, 2.7D-01, -3.5D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565153 2 C s 31 0.452956 2 C s
# 39 0.072570 2 C s 35 0.029307 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016409D+01
# MO Center= 9.4D-01, -6.0D-01, 7.1D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565371 3 C s 60 0.453691 3 C s
# 68 0.054276 3 C s 64 0.031292 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016211D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565149 1 C s 2 0.453120 1 C s
# 10 0.063398 1 C s 6 0.031949 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.819197D-01
# MO Center= -5.9D-02, 1.5D-01, -1.9D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349473 2 C s 6 0.273866 1 C s
# 64 0.189344 3 C s 31 -0.128950 2 C s
# 39 0.117387 2 C s 2 -0.100484 1 C s
# 10 0.091579 1 C s 30 -0.086486 2 C s
# 68 0.075574 3 C s 60 -0.069955 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.612482D-01
# MO Center= -2.2D-01, -3.1D-02, 5.4D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.327016 1 C s 64 -0.293690 3 C s
# 10 0.144079 1 C s 68 -0.132269 3 C s
# 2 -0.119291 1 C s 35 -0.115207 2 C s
# 60 0.107136 3 C s 36 -0.096042 2 C px
# 109 0.087171 6 H s 1 -0.079542 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.708048D-01
# MO Center= 4.2D-01, -2.0D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.277251 3 C s 35 0.267111 2 C s
# 68 -0.139309 3 C s 6 -0.134044 1 C s
# 89 -0.121139 4 H s 39 0.105782 2 C s
# 60 0.098889 3 C s 139 0.098605 9 H s
# 88 -0.097289 4 H s 149 0.095446 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.586693D-01
# MO Center= 1.4D-01, 1.1D-01, -3.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.173239 2 C py 8 0.143162 1 C py
# 139 0.138655 9 H s 99 0.129560 5 H s
# 33 0.122599 2 C py 65 0.111894 3 C px
# 4 0.103040 1 C py 149 -0.101839 10 H s
# 41 0.096697 2 C py 89 -0.096886 4 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.389707D-01
# MO Center= -1.7D-01, 1.6D-01, -1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.186257 1 C pz 38 0.180226 2 C pz
# 109 -0.147111 6 H s 99 -0.136870 5 H s
# 5 0.134070 1 C pz 65 -0.131694 3 C px
# 34 0.123482 2 C pz 149 -0.119948 10 H s
# 13 0.109453 1 C pz 119 0.106487 7 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.073586D-01
# MO Center= -1.0D-01, -3.6D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.197782 4 H s 66 -0.162671 3 C py
# 129 -0.154489 8 H s 8 0.151573 1 C py
# 36 -0.133909 2 C px 88 0.129984 4 H s
# 62 -0.122106 3 C py 7 0.118810 1 C px
# 128 -0.108823 8 H s 4 0.107826 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.616338D-01
# MO Center= -3.5D-01, 1.6D-01, -1.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.185108 2 C px 7 0.178692 1 C px
# 119 -0.172469 7 H s 149 -0.139137 10 H s
# 32 -0.124547 2 C px 118 -0.125130 7 H s
# 3 0.121574 1 C px 8 -0.120999 1 C py
# 40 -0.119468 2 C px 9 -0.116219 1 C pz
#
# Vector 11 Occ=1.000000D+00 E=-3.484876D-01
# MO Center= -2.3D-01, 1.6D-01, -1.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -0.175326 6 H s 37 0.165425 2 C py
# 38 -0.143269 2 C pz 8 -0.139476 1 C py
# 67 0.131556 3 C pz 66 -0.125213 3 C py
# 139 0.123606 9 H s 9 0.122749 1 C pz
# 108 -0.123227 6 H s 33 0.112892 2 C py
#
# Vector 12 Occ=1.000000D+00 E=-3.429777D-01
# MO Center= -7.7D-03, 1.3D-01, -6.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.161394 9 H s 7 -0.146211 1 C px
# 36 0.146663 2 C px 99 -0.139899 5 H s
# 65 -0.128039 3 C px 9 -0.119170 1 C pz
# 129 0.119266 8 H s 138 0.113175 9 H s
# 37 0.111497 2 C py 38 0.110672 2 C pz
#
# Vector 13 Occ=0.000000D+00 E=-6.206873D-02
# MO Center= 8.3D-01, -5.0D-01, 7.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.285808 3 C pz 75 -0.285601 3 C pz
# 14 0.283317 1 C s 150 -0.236265 10 H s
# 67 -0.230403 3 C pz 70 -0.215170 3 C py
# 74 -0.204942 3 C py 69 0.173387 3 C px
# 151 -0.168125 10 H s 63 -0.161916 3 C pz
#
# Vector 14 Occ=0.000000D+00 E=-4.746201D-03
# MO Center= -6.9D-02, 2.1D-01, -5.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.400282 1 C s 151 -1.071889 10 H s
# 43 1.051162 2 C s 72 1.049079 3 C s
# 111 -0.958291 6 H s 101 -0.938563 5 H s
# 131 -0.805929 8 H s 121 -0.769568 7 H s
# 141 -0.754618 9 H s 44 0.460870 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.534961D-02
# MO Center= -3.5D-02, 1.4D-01, -5.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.557013 2 C s 14 5.253935 1 C s
# 101 1.977847 5 H s 131 -1.767921 8 H s
# 141 1.385602 9 H s 73 -1.190030 3 C px
# 111 -1.097420 6 H s 151 1.045522 10 H s
# 91 -0.914999 4 H s 121 -0.839523 7 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.743784D-02
# MO Center= 4.5D-01, -5.7D-01, 4.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.137335 3 C s 43 3.074577 2 C s
# 91 2.044845 4 H s 111 -1.760524 6 H s
# 101 1.659658 5 H s 141 -1.488715 9 H s
# 17 -0.545628 1 C pz 15 -0.516420 1 C px
# 16 0.439511 1 C py 14 -0.368760 1 C s
#
# Vector 17 Occ=0.000000D+00 E= 2.352223D-02
# MO Center= -5.5D-02, 4.0D-01, -5.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.333185 2 C s 151 -3.334824 10 H s
# 14 -2.499715 1 C s 121 1.970807 7 H s
# 141 1.870626 9 H s 45 -1.302253 2 C py
# 72 -1.269474 3 C s 46 -0.863248 2 C pz
# 101 0.732122 5 H s 131 -0.580278 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.435739D-02
# MO Center= -8.9D-02, 4.4D-01, -3.7D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.691381 2 C s 72 -5.943358 3 C s
# 14 -4.506162 1 C s 111 3.630395 6 H s
# 101 3.493786 5 H s 141 -3.024311 9 H s
# 74 -1.900817 3 C py 91 -1.824213 4 H s
# 46 1.438017 2 C pz 15 -1.072112 1 C px
#
# Vector 19 Occ=0.000000D+00 E= 5.157112D-02
# MO Center= -3.2D-01, -4.7D-01, 2.7D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.987338 4 H s 101 -3.886886 5 H s
# 111 3.513200 6 H s 121 -3.044264 7 H s
# 73 2.837144 3 C px 141 2.472510 9 H s
# 72 -2.409176 3 C s 17 2.312076 1 C pz
# 14 2.280027 1 C s 151 -2.171683 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.597842D-02
# MO Center= -8.4D-01, -3.2D-01, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.424226 8 H s 121 -3.700273 7 H s
# 151 -2.986403 10 H s 141 2.674935 9 H s
# 16 1.629979 1 C py 46 -1.459702 2 C pz
# 72 1.352905 3 C s 45 -1.210068 2 C py
# 43 -1.112021 2 C s 91 -0.938649 4 H s
#
# Vector 21 Occ=0.000000D+00 E= 7.588096D-02
# MO Center= -3.8D-02, 1.3D-01, -1.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.198830 2 C s 72 -7.485534 3 C s
# 14 -4.813955 1 C s 46 3.450446 2 C pz
# 45 -3.005024 2 C py 44 -1.973993 2 C px
# 75 1.564475 3 C pz 73 1.555388 3 C px
# 17 -1.350430 1 C pz 16 1.284285 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.504783D-02
# MO Center= -6.3D-01, 5.5D-02, -1.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.141603 2 C s 14 -7.385980 1 C s
# 72 -5.580032 3 C s 15 -4.088147 1 C px
# 141 2.429786 9 H s 44 -2.324965 2 C px
# 46 2.071612 2 C pz 121 -1.894644 7 H s
# 45 -1.842602 2 C py 73 1.598160 3 C px
#
# Vector 23 Occ=0.000000D+00 E= 1.013810D-01
# MO Center= 5.7D-01, -2.0D-01, 1.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.676460 2 C s 14 -8.841581 1 C s
# 72 -6.867607 3 C s 75 3.254263 3 C pz
# 15 -2.335368 1 C px 141 1.815818 9 H s
# 46 1.795299 2 C pz 74 -1.732694 3 C py
# 151 1.623894 10 H s 121 1.426300 7 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.084357D-01
# MO Center= 2.5D-01, 6.7D-01, -2.9D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.792516 3 C s 44 -2.625271 2 C px
# 46 -2.413242 2 C pz 111 -2.100341 6 H s
# 91 -2.038485 4 H s 131 1.889309 8 H s
# 45 1.831168 2 C py 101 1.654967 5 H s
# 17 1.576537 1 C pz 121 -1.326611 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.237746D-01
# MO Center= -6.4D-01, 2.2D-01, -7.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.496009 2 C s 14 5.415549 1 C s
# 131 -4.521966 8 H s 111 -2.470838 6 H s
# 101 -2.380114 5 H s 16 -2.344335 1 C py
# 15 -2.185692 1 C px 17 -1.859038 1 C pz
# 68 -1.411334 3 C s 10 -1.385146 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.281586D-01
# MO Center= 6.3D-01, -5.9D-02, 2.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.065347 2 C s 72 -9.082589 3 C s
# 14 7.870353 1 C s 44 6.643147 2 C px
# 131 5.259233 8 H s 75 4.912635 3 C pz
# 45 -4.226343 2 C py 16 3.791519 1 C py
# 91 -3.661187 4 H s 74 -3.093381 3 C py
#
# Vector 27 Occ=0.000000D+00 E= 1.338184D-01
# MO Center= 5.0D-02, -4.3D-01, 8.3D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.133700 1 C s 43 -11.957487 2 C s
# 44 6.935118 2 C px 15 6.503410 1 C px
# 91 -4.903404 4 H s 74 -4.561451 3 C py
# 121 3.894473 7 H s 46 3.572885 2 C pz
# 45 2.647423 2 C py 16 -2.195025 1 C py
#
# Vector 28 Occ=0.000000D+00 E= 1.367879D-01
# MO Center= -2.5D-01, -2.5D-01, 2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.429878 2 C s 14 -13.242331 1 C s
# 72 -7.979302 3 C s 141 -4.727842 9 H s
# 121 3.662930 7 H s 91 3.376936 4 H s
# 151 -2.893372 10 H s 131 2.345596 8 H s
# 17 -1.878844 1 C pz 101 1.405136 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.404823D-01
# MO Center= 3.5D-01, 3.4D-01, 9.1D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.798666 1 C s 72 -10.637338 3 C s
# 43 -10.174892 2 C s 44 8.860497 2 C px
# 101 5.029789 5 H s 111 -4.609357 6 H s
# 17 -4.232559 1 C pz 73 -4.241744 3 C px
# 15 3.789385 1 C px 74 -3.104787 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.460176D-01
# MO Center= 6.0D-02, 7.0D-02, -5.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -12.653266 2 C s 14 12.243940 1 C s
# 151 6.261146 10 H s 141 -4.392842 9 H s
# 45 3.717705 2 C py 46 2.944026 2 C pz
# 121 -2.544892 7 H s 44 2.318933 2 C px
# 91 2.156819 4 H s 15 2.021939 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.630580D-01
# MO Center= 8.1D-01, -1.3D-01, 5.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.267870 1 C s 43 -13.650470 2 C s
# 101 -8.215138 5 H s 73 7.332486 3 C px
# 91 6.050546 4 H s 45 -5.767337 2 C py
# 141 5.367625 9 H s 72 -5.290550 3 C s
# 15 5.188184 1 C px 74 3.584823 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.675509D-01
# MO Center= -5.2D-01, 1.6D-01, -1.4D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.830149 2 C s 72 -32.125783 3 C s
# 111 7.730136 6 H s 46 6.204902 2 C pz
# 75 5.493482 3 C pz 45 -4.521273 2 C py
# 73 4.334246 3 C px 74 -4.337016 3 C py
# 17 3.707802 1 C pz 14 -3.603837 1 C s
#
# Vector 33 Occ=0.000000D+00 E= 1.786405D-01
# MO Center= 3.8D-01, -7.3D-01, 2.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.580868 2 C s 14 -10.866053 1 C s
# 72 -6.257760 3 C s 91 -4.971621 4 H s
# 101 4.242644 5 H s 74 -3.547635 3 C py
# 73 -3.453092 3 C px 68 -3.377439 3 C s
# 100 2.611683 5 H s 15 -2.397491 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.852145D-01
# MO Center= -5.9D-01, -2.2D-01, 2.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.201386 2 C s 14 -4.427718 1 C s
# 151 3.934959 10 H s 45 3.823431 2 C py
# 141 -3.733580 9 H s 131 -3.203308 8 H s
# 121 3.072535 7 H s 46 2.969408 2 C pz
# 72 -2.321002 3 C s 44 -2.039416 2 C px
#
# Vector 35 Occ=0.000000D+00 E= 1.937513D-01
# MO Center= -4.8D-01, 1.9D-01, 2.4D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.102925 3 C s 14 -6.545266 1 C s
# 46 -4.386807 2 C pz 44 -3.662132 2 C px
# 43 -3.529462 2 C s 74 3.390240 3 C py
# 15 -2.685716 1 C px 75 -2.588503 3 C pz
# 131 2.571454 8 H s 16 2.419201 1 C py
#
# Vector 36 Occ=0.000000D+00 E= 2.113287D-01
# MO Center= -2.7D-01, -4.2D-02, -2.3D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.453492 3 C s 43 -11.747813 2 C s
# 46 -3.795324 2 C pz 73 -3.793666 3 C px
# 75 -2.627073 3 C pz 17 -2.518073 1 C pz
# 121 2.448785 7 H s 150 -2.352127 10 H s
# 130 2.313981 8 H s 39 1.977682 2 C s
#
# Vector 37 Occ=0.000000D+00 E= 2.411022D-01
# MO Center= -2.6D-01, -1.8D-02, -1.7D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 39.475151 2 C s 14 -25.002809 1 C s
# 72 -15.809004 3 C s 44 -5.908720 2 C px
# 15 -5.835117 1 C px 73 5.004646 3 C px
# 45 -4.320502 2 C py 75 3.601200 3 C pz
# 150 -3.434172 10 H s 101 -3.065083 5 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.665558D-01
# MO Center= 4.7D-01, 1.4D-02, 3.0D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 25.451801 2 C s 14 -19.081539 1 C s
# 72 -11.807564 3 C s 46 6.184251 2 C pz
# 73 -5.876398 3 C px 74 -5.880607 3 C py
# 101 5.222699 5 H s 100 4.206960 5 H s
# 91 -3.908246 4 H s 140 -3.672760 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.807775D-01
# MO Center= -4.2D-01, 1.2D-01, -7.7D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.953856 1 C s 72 -7.222954 3 C s
# 10 6.837203 1 C s 39 -6.693607 2 C s
# 44 3.967520 2 C px 130 -3.710991 8 H s
# 120 -3.650215 7 H s 68 3.165947 3 C s
# 43 -3.067459 2 C s 110 -2.954678 6 H s
#
# Vector 40 Occ=0.000000D+00 E= 2.995348D-01
# MO Center= -8.1D-02, -2.9D-02, -8.2D-02, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.169924 2 C s 72 -14.800997 3 C s
# 10 -6.271016 1 C s 73 5.783631 3 C px
# 14 -5.282630 1 C s 45 -4.446007 2 C py
# 75 4.309833 3 C pz 111 3.571139 6 H s
# 101 -3.406769 5 H s 39 3.004575 2 C s
#
# Vector 41 Occ=0.000000D+00 E= 3.307621D-01
# MO Center= 2.3D-01, 3.3D-01, -4.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 43.942318 2 C s 72 -23.246056 3 C s
# 39 7.681187 2 C s 140 -5.723162 9 H s
# 150 -5.724362 10 H s 68 -4.541914 3 C s
# 141 -3.648815 9 H s 75 3.353067 3 C pz
# 46 3.306963 2 C pz 151 -3.246289 10 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.038263D-01
# MO Center= -2.5D-01, 2.5D-01, -3.8D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.140935 2 C s 14 5.310887 1 C s
# 10 4.138434 1 C s 35 -2.545475 2 C s
# 120 -1.985200 7 H s 44 1.970829 2 C px
# 6 -1.932934 1 C s 130 -1.656014 8 H s
# 17 1.419236 1 C pz 56 -1.409263 2 C dyy
#
# Vector 43 Occ=0.000000D+00 E= 4.198942D-01
# MO Center= 6.9D-02, -4.2D-03, 1.8D-03, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.263003 2 C s 68 -6.860859 3 C s
# 72 -6.454994 3 C s 64 2.618530 3 C s
# 14 -2.530762 1 C s 130 -2.288263 8 H s
# 46 2.141704 2 C pz 10 1.831253 1 C s
# 16 -1.807396 1 C py 111 1.764353 6 H s
#
# Vector 44 Occ=0.000000D+00 E= 4.279443D-01
# MO Center= -6.1D-01, 3.4D-01, -3.3D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.462960 3 C s 120 2.459995 7 H s
# 141 2.048619 9 H s 150 -1.964507 10 H s
# 46 -1.845382 2 C pz 140 1.760175 9 H s
# 45 -1.654986 2 C py 151 -1.648150 10 H s
# 130 -1.638883 8 H s 64 -1.500833 3 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.337443D-01
# MO Center= -8.8D-02, -7.3D-02, 1.2D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.078870 2 C s 10 -5.400795 1 C s
# 14 -4.386022 1 C s 72 -4.163020 3 C s
# 91 -3.736295 4 H s 74 -3.614659 3 C py
# 101 3.025412 5 H s 73 -2.884774 3 C px
# 110 2.843713 6 H s 90 -2.616086 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.863120D-01
# MO Center= -4.7D-01, 2.5D-01, -2.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.503016 1 C s 45 -4.159837 2 C py
# 39 -4.080359 2 C s 46 -3.229030 2 C pz
# 16 3.071564 1 C py 68 2.975156 3 C s
# 43 -2.573393 2 C s 151 -2.531718 10 H s
# 14 2.509202 1 C s 6 -2.273415 1 C s
#
# Vector 47 Occ=0.000000D+00 E= 4.992280D-01
# MO Center= 9.8D-01, -6.3D-01, 8.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.119498 3 C s 10 6.003420 1 C s
# 39 -5.376310 2 C s 43 -3.804706 2 C s
# 100 -2.808775 5 H s 101 -2.773374 5 H s
# 68 -2.708617 3 C s 46 -1.796195 2 C pz
# 90 -1.724588 4 H s 44 -1.666068 2 C px
#
# Vector 48 Occ=0.000000D+00 E= 5.155874D-01
# MO Center= 3.4D-03, -3.3D-01, 5.7D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.849917 1 C s 39 -10.848056 2 C s
# 68 7.119617 3 C s 14 -5.549019 1 C s
# 72 -3.532147 3 C s 43 3.399803 2 C s
# 6 -3.380116 1 C s 35 3.201156 2 C s
# 64 -2.772279 3 C s 150 2.728687 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.331701D-01
# MO Center= -3.9D-01, 1.5D-01, -1.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.504799 1 C s 68 6.219688 3 C s
# 43 -5.384259 2 C s 44 4.157015 2 C px
# 39 -3.708577 2 C s 17 -3.065645 1 C pz
# 73 -2.659350 3 C px 111 -2.530622 6 H s
# 141 -2.304918 9 H s 40 -2.292097 2 C px
#
# Vector 50 Occ=0.000000D+00 E= 5.502226D-01
# MO Center= -5.1D-03, 3.7D-01, -1.5D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.729228 1 C s 72 6.351299 3 C s
# 39 -5.208398 2 C s 43 -4.302484 2 C s
# 68 -3.613961 3 C s 6 -3.385433 1 C s
# 41 -2.509839 2 C py 45 2.504418 2 C py
# 141 -2.396620 9 H s 140 2.239687 9 H s
#
# Vector 51 Occ=0.000000D+00 E= 5.536154D-01
# MO Center= -9.6D-02, -3.3D-01, 2.7D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.088198 3 C s 72 -4.134580 3 C s
# 39 3.482334 2 C s 10 -2.535461 1 C s
# 14 2.005010 1 C s 121 -1.999989 7 H s
# 111 1.969739 6 H s 13 -1.885296 1 C pz
# 91 1.864249 4 H s 64 -1.832177 3 C s
#
# Vector 52 Occ=0.000000D+00 E= 5.612874D-01
# MO Center= -9.9D-02, 6.1D-01, -4.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.670440 2 C s 72 -5.330124 3 C s
# 10 4.359855 1 C s 68 3.579663 3 C s
# 43 3.188322 2 C s 131 -2.555581 8 H s
# 12 2.276889 1 C py 46 2.140953 2 C pz
# 120 -1.859477 7 H s 42 -1.756821 2 C pz
#
# Vector 53 Occ=0.000000D+00 E= 5.662835D-01
# MO Center= -3.9D-01, 2.8D-01, -3.4D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.469692 2 C s 14 -5.384243 1 C s
# 40 3.270640 2 C px 44 -3.061033 2 C px
# 68 -2.923941 3 C s 15 -2.840179 1 C px
# 11 2.795607 1 C px 39 2.563690 2 C s
# 111 -2.277676 6 H s 12 -2.261826 1 C py
#
# Vector 54 Occ=0.000000D+00 E= 5.773347D-01
# MO Center= -1.6D-01, 2.8D-02, -3.8D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.188715 2 C s 39 4.647881 2 C s
# 10 -3.484316 1 C s 72 -3.248786 3 C s
# 91 3.178455 4 H s 73 2.946501 3 C px
# 14 -2.865822 1 C s 150 -2.864991 10 H s
# 110 2.558616 6 H s 44 -2.386834 2 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.864383D-01
# MO Center= -8.7D-01, 8.3D-02, -1.7D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.815422 2 C s 43 10.445164 2 C s
# 68 -7.338604 3 C s 72 -6.152911 3 C s
# 11 -3.996889 1 C px 35 -3.969405 2 C s
# 140 -3.522631 9 H s 14 -2.591011 1 C s
# 131 2.492272 8 H s 130 -2.402511 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.953784D-01
# MO Center= 4.2D-01, -1.1D-01, -1.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.679215 2 C s 14 -4.257293 1 C s
# 42 -2.120427 2 C pz 72 -2.000366 3 C s
# 151 1.823373 10 H s 46 1.683003 2 C pz
# 100 1.675393 5 H s 15 -1.548253 1 C px
# 68 -1.420090 3 C s 69 -1.359602 3 C px
#
# Vector 57 Occ=0.000000D+00 E= 6.046679D-01
# MO Center= 6.0D-01, -4.3D-01, 5.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.522822 2 C s 14 -3.339863 1 C s
# 121 2.399588 7 H s 68 -2.355880 3 C s
# 43 2.199658 2 C s 10 -2.169550 1 C s
# 71 1.685408 3 C pz 69 -1.610726 3 C px
# 13 1.530187 1 C pz 90 -1.399530 4 H s
#
# Vector 58 Occ=0.000000D+00 E= 6.145319D-01
# MO Center= 8.8D-01, -4.7D-01, 7.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.721689 2 C s 14 4.590348 1 C s
# 100 -4.174738 5 H s 10 3.574727 1 C s
# 73 3.406903 3 C px 90 3.403443 4 H s
# 46 -2.727511 2 C pz 69 2.649605 3 C px
# 41 -1.989077 2 C py 140 1.971825 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.383206D-01
# MO Center= 5.1D-01, -2.2D-01, 1.5D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.867834 2 C s 39 12.781522 2 C s
# 14 -11.672154 1 C s 68 -9.551601 3 C s
# 71 3.392789 3 C pz 150 -3.093555 10 H s
# 44 -2.907298 2 C px 15 -2.824357 1 C px
# 72 2.701290 3 C s 140 -2.656697 9 H s
#
# Vector 60 Occ=0.000000D+00 E= 6.541287D-01
# MO Center= -6.0D-02, -1.3D-01, 1.2D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.397067 1 C s 43 -12.333079 2 C s
# 10 6.929185 1 C s 39 5.916342 2 C s
# 72 5.705150 3 C s 68 -5.421918 3 C s
# 130 -3.475699 8 H s 120 -3.295797 7 H s
# 110 -3.215779 6 H s 40 2.841840 2 C px
#
# Vector 61 Occ=0.000000D+00 E= 6.939570D-01
# MO Center= -2.8D-01, 1.6D-01, -7.1D-02, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.923768 3 C s 43 15.621282 2 C s
# 14 9.782652 1 C s 10 -6.327629 1 C s
# 68 4.980161 3 C s 73 3.308783 3 C px
# 75 3.173177 3 C pz 11 -3.108528 1 C px
# 120 -3.038669 7 H s 45 -2.872398 2 C py
#
# Vector 62 Occ=0.000000D+00 E= 7.393786D-01
# MO Center= 5.8D-02, 1.3D-01, -3.0D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.359950 2 C s 39 -15.894326 2 C s
# 14 -14.367220 1 C s 72 -14.004984 3 C s
# 10 10.413355 1 C s 35 4.416084 2 C s
# 68 4.041892 3 C s 40 3.716931 2 C px
# 15 -3.386521 1 C px 140 -3.041826 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.816799D-01
# MO Center= -2.1D-01, 1.5D-01, -2.4D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.497584 2 C s 68 1.959870 3 C s
# 41 1.882842 2 C py 72 -1.882131 3 C s
# 12 -1.698730 1 C py 73 -0.997557 3 C px
# 101 1.000198 5 H s 39 -0.962659 2 C s
# 69 0.946639 3 C px 149 0.936667 10 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.885845D-01
# MO Center= -2.1D-02, 7.2D-02, 2.3D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.927914 2 C s 14 -6.388264 1 C s
# 39 -6.103370 2 C s 10 4.531543 1 C s
# 72 -3.090053 3 C s 69 1.916301 3 C px
# 70 1.835169 3 C py 6 -1.606639 1 C s
# 42 -1.591918 2 C pz 13 1.511740 1 C pz
#
# Vector 65 Occ=0.000000D+00 E= 8.440509D-01
# MO Center= -6.0D-01, 1.1D-01, 8.0D-04, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.883505 2 C s 68 2.782718 3 C s
# 72 -2.549441 3 C s 42 -1.266601 2 C pz
# 13 1.013621 1 C pz 39 -0.973018 2 C s
# 10 -0.960224 1 C s 69 0.959232 3 C px
# 40 -0.911819 2 C px 150 -0.857107 10 H s
#
# Vector 66 Occ=0.000000D+00 E= 9.050180D-01
# MO Center= 4.1D-01, -4.0D-01, 4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.588204 3 C s 43 3.377971 2 C s
# 10 -2.923427 1 C s 68 2.431261 3 C s
# 70 -2.202004 3 C py 89 -1.814706 4 H s
# 69 -1.765646 3 C px 41 1.486560 2 C py
# 91 1.252608 4 H s 6 1.122478 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.283079D-01
# MO Center= 2.5D-01, -4.6D-01, 4.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.582187 3 C px 72 -2.438528 3 C s
# 39 2.177414 2 C s 40 -2.139133 2 C px
# 43 2.149032 2 C s 99 -1.829992 5 H s
# 10 -1.600309 1 C s 101 1.437294 5 H s
# 73 -1.243762 3 C px 70 1.194348 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 9.456539D-01
# MO Center= 3.2D-02, 3.5D-02, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.638299 2 C s 42 1.806755 2 C pz
# 68 -1.538247 3 C s 41 -1.359764 2 C py
# 71 1.208866 3 C pz 10 -1.147161 1 C s
# 101 1.147203 5 H s 73 -1.092037 3 C px
# 11 -1.050128 1 C px 13 -0.985621 1 C pz
#
# Vector 69 Occ=0.000000D+00 E= 9.684398D-01
# MO Center= 5.6D-01, -4.6D-01, 4.9D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.134915 2 C s 72 -2.446991 3 C s
# 71 -1.266281 3 C pz 10 -1.091360 1 C s
# 39 1.083930 2 C s 74 -0.957252 3 C py
# 25 -0.943960 1 C dxy 40 -0.946204 2 C px
# 140 -0.942717 9 H s 97 0.896886 4 H pz
#
# Vector 70 Occ=0.000000D+00 E= 1.015648D+00
# MO Center= -5.9D-02, -4.2D-02, -2.9D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.087188 2 C s 14 2.737295 1 C s
# 41 -2.469674 2 C py 12 2.108877 1 C py
# 43 -1.869684 2 C s 10 -1.800247 1 C s
# 35 -1.708126 2 C s 56 -1.648649 2 C dyy
# 139 1.520164 9 H s 129 1.494622 8 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.051002D+00
# MO Center= -9.8D-02, 2.1D-01, -1.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.011929 3 C s 39 -4.069729 2 C s
# 41 2.626476 2 C py 13 -1.989158 1 C pz
# 69 -1.869936 3 C px 73 1.740100 3 C px
# 10 1.721189 1 C s 71 -1.587687 3 C pz
# 101 -1.492089 5 H s 40 1.371433 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.086704D+00
# MO Center= 3.3D-01, -6.0D-02, 1.3D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.916167 2 C s 10 -4.091943 1 C s
# 14 2.471365 1 C s 68 -2.214659 3 C s
# 41 1.636304 2 C py 70 -1.518274 3 C py
# 140 -1.480826 9 H s 35 -1.468930 2 C s
# 6 1.414850 1 C s 72 -1.178458 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.120029D+00
# MO Center= -4.7D-01, 1.6D-01, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.558010 1 C s 43 -4.037842 2 C s
# 14 3.419426 1 C s 6 -2.759539 1 C s
# 68 2.436485 3 C s 29 -2.278970 1 C dzz
# 27 -2.121065 1 C dyy 40 -2.012121 2 C px
# 39 -1.880992 2 C s 44 1.423538 2 C px
#
# Vector 74 Occ=0.000000D+00 E= 1.137706D+00
# MO Center= -5.2D-01, 1.9D-01, -2.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.042008 2 C s 42 5.019067 2 C pz
# 68 -4.018915 3 C s 13 -3.928958 1 C pz
# 72 2.339219 3 C s 70 -2.003770 3 C py
# 12 -1.787853 1 C py 35 -1.776726 2 C s
# 119 1.639391 7 H s 149 1.632053 10 H s
#
# Vector 75 Occ=0.000000D+00 E= 1.156799D+00
# MO Center= -2.6D-01, 1.8D-01, 5.2D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.103026 2 C s 42 2.958682 2 C pz
# 12 2.890994 1 C py 72 2.424234 3 C s
# 41 -2.231384 2 C py 64 -2.052396 3 C s
# 45 1.926411 2 C py 43 -1.906421 2 C s
# 82 -1.830534 3 C dxx 14 -1.683163 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.177441D+00
# MO Center= -1.7D-01, 2.1D-01, -1.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.801582 3 C s 64 -2.186384 3 C s
# 72 -1.629901 3 C s 82 -1.475599 3 C dxx
# 87 -1.406942 3 C dzz 120 1.323869 7 H s
# 10 -1.196700 1 C s 85 -1.196533 3 C dyy
# 14 -1.019631 1 C s 39 -0.992474 2 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.204958D+00
# MO Center= -1.1D-01, -4.1D-02, -7.4D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.563585 1 C s 43 -3.560420 2 C s
# 41 -2.506234 2 C py 14 2.424994 1 C s
# 72 2.180071 3 C s 11 1.911159 1 C px
# 42 -1.913672 2 C pz 29 -1.749570 1 C dzz
# 139 1.487687 9 H s 70 1.416817 3 C py
#
# Vector 78 Occ=0.000000D+00 E= 1.216095D+00
# MO Center= -2.2D-01, 9.7D-02, -1.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.193375 1 C s 68 -2.883663 3 C s
# 41 2.305975 2 C py 45 -2.185541 2 C py
# 64 2.196404 3 C s 39 -1.736314 2 C s
# 141 1.666968 9 H s 87 1.647798 3 C dzz
# 139 -1.617045 9 H s 25 -1.541244 1 C dxy
#
# Vector 79 Occ=0.000000D+00 E= 1.226687D+00
# MO Center= 1.2D-01, -3.1D-02, 1.1D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.778931 3 C s 10 -4.557183 1 C s
# 43 -3.415544 2 C s 14 3.264836 1 C s
# 64 -2.839389 3 C s 85 -2.453516 3 C dyy
# 71 -2.358773 3 C pz 6 2.103227 1 C s
# 27 1.871770 1 C dyy 69 -1.614779 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.265458D+00
# MO Center= -3.3D-01, -6.7D-02, 1.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.416651 1 C s 43 -4.627816 2 C s
# 11 4.167970 1 C px 39 -3.813426 2 C s
# 68 3.255753 3 C s 72 2.890587 3 C s
# 6 -2.821724 1 C s 27 -2.640340 1 C dyy
# 29 -2.176720 1 C dzz 35 -1.936211 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.291302D+00
# MO Center= 1.8D-01, -2.1D-02, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.586088 2 C s 40 -3.708808 2 C px
# 10 -2.504042 1 C s 43 2.296087 2 C s
# 24 -2.193924 1 C dxx 68 -1.715960 3 C s
# 100 -1.715174 5 H s 90 1.679945 4 H s
# 11 -1.545941 1 C px 73 1.408290 3 C px
#
# Vector 82 Occ=0.000000D+00 E= 1.312877D+00
# MO Center= -2.9D-01, -4.0D-03, -2.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.192662 3 C s 39 -7.881248 2 C s
# 72 -5.191057 3 C s 10 -4.735519 1 C s
# 71 -2.994278 3 C pz 69 -2.545096 3 C px
# 40 -2.435429 2 C px 41 2.352359 2 C py
# 42 -2.185862 2 C pz 13 -2.074249 1 C pz
#
# Vector 83 Occ=0.000000D+00 E= 1.340501D+00
# MO Center= -2.5D-01, 3.2D-01, -3.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.556197 2 C px 39 -1.938850 2 C s
# 44 -1.586646 2 C px 58 1.474765 2 C dzz
# 14 -1.374222 1 C s 54 1.372335 2 C dxy
# 120 -1.271336 7 H s 24 1.207450 1 C dxx
# 6 1.196229 1 C s 10 1.200643 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.357894D+00
# MO Center= 3.4D-01, 2.6D-02, -1.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.553353 2 C s 43 -3.882264 2 C s
# 35 -2.882979 2 C s 56 -2.287818 2 C dyy
# 53 -1.962545 2 C dxx 57 -1.940120 2 C dyz
# 40 -1.887747 2 C px 109 1.611368 6 H s
# 72 1.510553 3 C s 58 -1.399132 2 C dzz
#
# Vector 85 Occ=0.000000D+00 E= 1.390110D+00
# MO Center= -4.3D-01, 1.7D-01, -4.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.263234 2 C s 99 2.503194 5 H s
# 82 -2.339017 3 C dxx 41 -2.151619 2 C py
# 10 2.071482 1 C s 12 -2.039616 1 C py
# 64 -2.028471 3 C s 109 1.883403 6 H s
# 110 1.641274 6 H s 24 -1.600731 1 C dxx
#
# Vector 86 Occ=0.000000D+00 E= 1.404237D+00
# MO Center= 2.7D-01, -1.2D-01, -2.9D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.928812 1 C s 68 3.913847 3 C s
# 39 -3.409067 2 C s 64 -3.023485 3 C s
# 72 -2.590120 3 C s 87 -2.381730 3 C dzz
# 85 -2.119225 3 C dyy 29 -2.054447 1 C dzz
# 82 -2.063374 3 C dxx 109 2.036964 6 H s
#
# Vector 87 Occ=0.000000D+00 E= 1.422826D+00
# MO Center= 1.8D-01, 1.4D-01, 1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.699506 2 C s 39 3.561471 2 C s
# 14 -2.603266 1 C s 11 -2.409705 1 C px
# 24 -2.322772 1 C dxx 41 2.158029 2 C py
# 100 2.040733 5 H s 72 -2.030489 3 C s
# 69 -1.977300 3 C px 140 -1.945396 9 H s
#
# Vector 88 Occ=0.000000D+00 E= 1.453438D+00
# MO Center= -1.0D+00, 2.1D-01, -9.1D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 3.787565 7 H s 13 -2.456915 1 C pz
# 29 -2.209285 1 C dzz 149 -2.072295 10 H s
# 14 -2.050508 1 C s 129 -1.979250 8 H s
# 28 -1.900255 1 C dyz 120 1.904646 7 H s
# 39 1.833264 2 C s 127 -1.768879 7 H pz
#
# Vector 89 Occ=0.000000D+00 E= 1.459983D+00
# MO Center= 6.9D-01, -4.6D-02, 3.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.055543 2 C s 43 7.083205 2 C s
# 10 -6.637365 1 C s 72 -3.415160 3 C s
# 6 2.739888 1 C s 29 2.325807 1 C dzz
# 89 2.159505 4 H s 58 -2.131790 2 C dzz
# 140 -2.081451 9 H s 27 2.066242 1 C dyy
#
# Vector 90 Occ=0.000000D+00 E= 1.469760D+00
# MO Center= -2.1D-01, 3.6D-01, -4.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.665010 1 C s 39 -6.316311 2 C s
# 43 -4.029715 2 C s 72 2.642002 3 C s
# 68 2.501015 3 C s 110 -2.336890 6 H s
# 35 2.179706 2 C s 40 2.148252 2 C px
# 58 2.152244 2 C dzz 57 -1.835831 2 C dyz
#
# Vector 91 Occ=0.000000D+00 E= 1.481328D+00
# MO Center= -1.7D-02, -1.6D-01, 1.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.432748 2 C s 72 -3.797508 3 C s
# 39 -2.809303 2 C s 129 -2.555426 8 H s
# 89 -2.410415 4 H s 10 -2.280137 1 C s
# 28 2.209791 1 C dyz 90 -2.060145 4 H s
# 27 1.974273 1 C dyy 58 1.839089 2 C dzz
#
# Vector 92 Occ=0.000000D+00 E= 1.517778D+00
# MO Center= 3.9D-02, -2.0D-01, 1.7D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.233097 1 C s 39 -5.447423 2 C s
# 6 -5.260121 1 C s 14 -4.518328 1 C s
# 27 -4.321895 1 C dyy 56 4.044009 2 C dyy
# 35 3.895708 2 C s 43 3.908469 2 C s
# 129 3.833134 8 H s 68 3.216198 3 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.524182D+00
# MO Center= 5.5D-01, 2.4D-02, 1.4D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.839421 2 C s 68 -8.908122 3 C s
# 14 -8.607057 1 C s 39 7.835504 2 C s
# 140 -2.519466 9 H s 15 -2.322211 1 C px
# 100 2.148292 5 H s 150 -2.137682 10 H s
# 40 2.117021 2 C px 72 -1.810998 3 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.560119D+00
# MO Center= -2.8D-01, 1.3D-01, -6.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.051624 2 C s 10 8.782576 1 C s
# 39 -6.936557 2 C s 72 -6.396572 3 C s
# 35 4.934275 2 C s 58 4.400657 2 C dzz
# 149 -4.083995 10 H s 53 3.308601 2 C dxx
# 24 -2.992768 1 C dxx 89 2.851882 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.573894D+00
# MO Center= 2.3D-01, -2.9D-02, -1.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.668610 3 C s 43 7.834580 2 C s
# 72 -7.172521 3 C s 14 -3.921593 1 C s
# 85 -3.289015 3 C dyy 57 2.452751 2 C dyz
# 10 -2.431667 1 C s 119 2.429590 7 H s
# 35 2.244730 2 C s 149 -2.121895 10 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.600830D+00
# MO Center= -4.0D-01, 3.6D-02, -2.2D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.337231 1 C s 39 -5.562105 2 C s
# 43 5.373137 2 C s 139 -4.156132 9 H s
# 54 3.777331 2 C dxy 35 3.478661 2 C s
# 25 3.429822 1 C dxy 56 3.331969 2 C dyy
# 6 -2.237045 1 C s 146 2.215441 9 H py
#
# Vector 97 Occ=0.000000D+00 E= 1.632620D+00
# MO Center= -3.5D-01, 1.6D-01, -2.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.886864 2 C s 14 8.574919 1 C s
# 35 -5.514015 2 C s 43 -4.265208 2 C s
# 53 -4.181639 2 C dxx 56 -4.078982 2 C dyy
# 58 -4.035215 2 C dzz 68 -4.014575 3 C s
# 6 3.650800 1 C s 11 -2.720129 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 1.708007D+00
# MO Center= -1.4D-01, -2.6D-01, 1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.081482 2 C s 72 -6.413758 3 C s
# 68 5.118530 3 C s 99 4.341824 5 H s
# 82 -4.042540 3 C dxx 6 3.168090 1 C s
# 29 2.908757 1 C dzz 10 -2.890759 1 C s
# 109 -2.874304 6 H s 139 -2.878644 9 H s
#
# Vector 99 Occ=0.000000D+00 E= 1.742580D+00
# MO Center= 2.1D-01, 4.4D-02, -7.6D-03, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.808843 2 C s 55 -3.959957 2 C dxz
# 89 -3.881078 4 H s 26 -3.516276 1 C dxz
# 72 -3.283474 3 C s 83 3.177931 3 C dxy
# 64 2.857116 3 C s 42 -2.673703 2 C pz
# 85 2.560179 3 C dyy 10 2.544930 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 2.600288D+00
# MO Center= -7.6D-01, 2.1D-01, -1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.693774 8 H s 119 2.558364 7 H s
# 139 -2.068749 9 H s 149 1.892162 10 H s
# 12 -1.752512 1 C py 41 1.717684 2 C py
# 13 -1.398092 1 C pz 16 1.200920 1 C py
# 42 1.187948 2 C pz 45 -0.994529 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.675637D+00
# MO Center= -3.6D-01, 2.7D-01, -1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.843400 2 C s 72 -5.074108 3 C s
# 39 -4.649378 2 C s 109 -3.252624 6 H s
# 14 -2.857807 1 C s 99 -2.553673 5 H s
# 139 1.526885 9 H s 74 -1.461031 3 C py
# 68 1.360221 3 C s 13 -1.278298 1 C pz
#
# Vector 102 Occ=0.000000D+00 E= 2.746436D+00
# MO Center= 6.6D-01, -5.9D-01, 4.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.688881 4 H s 72 3.483403 3 C s
# 99 2.674954 5 H s 43 -2.291840 2 C s
# 64 -2.274210 3 C s 149 -1.454771 10 H s
# 39 -1.434609 2 C s 82 -1.434089 3 C dxx
# 85 -1.369456 3 C dyy 70 1.284037 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.797544D+00
# MO Center= 1.4D-01, -1.7D-02, -4.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.610211 2 C s 14 4.396094 1 C s
# 109 2.660237 6 H s 149 -2.646348 10 H s
# 39 2.625738 2 C s 10 -2.120738 1 C s
# 119 2.037384 7 H s 99 -1.639557 5 H s
# 6 -1.264016 1 C s 129 1.228991 8 H s
#
# Vector 104 Occ=0.000000D+00 E= 2.817493D+00
# MO Center= 4.3D-01, -2.6D-01, 3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.477200 2 C s 89 -3.172414 4 H s
# 139 3.125694 9 H s 14 -2.217648 1 C s
# 72 -1.930071 3 C s 99 1.634729 5 H s
# 129 -1.608901 8 H s 69 -1.489646 3 C px
# 73 1.425023 3 C px 109 -1.304066 6 H s
#
# Vector 105 Occ=0.000000D+00 E= 2.886806D+00
# MO Center= 1.4D-01, 2.6D-01, -5.6D-02, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.384048 9 H s 99 -2.952107 5 H s
# 129 -2.316035 8 H s 43 2.266334 2 C s
# 69 1.962326 3 C px 109 1.910695 6 H s
# 41 -1.669946 2 C py 64 1.407173 3 C s
# 12 -1.283067 1 C py 73 -1.284443 3 C px
#
# Vector 106 Occ=0.000000D+00 E= 2.901979D+00
# MO Center= 2.8D-01, -1.8D-02, -3.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.312381 10 H s 39 -2.084552 2 C s
# 43 1.817564 2 C s 119 -1.508000 7 H s
# 151 -1.278966 10 H s 139 1.205565 9 H s
# 148 -1.169278 10 H s 10 -1.095590 1 C s
# 99 0.899715 5 H s 40 -0.888218 2 C px
#
# Vector 107 Occ=0.000000D+00 E= 2.946273D+00
# MO Center= -5.2D-03, -2.5D-02, 2.6D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.165551 1 C s 43 -3.399663 2 C s
# 119 2.691966 7 H s 99 2.415421 5 H s
# 64 -2.035066 3 C s 129 1.862242 8 H s
# 35 1.641963 2 C s 89 1.634808 4 H s
# 53 1.548372 2 C dxx 6 -1.493502 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.006672D+00
# MO Center= -9.1D-02, -1.0D-01, 5.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.514435 8 H s 119 2.186352 7 H s
# 89 -1.971660 4 H s 10 -1.853941 1 C s
# 14 1.535103 1 C s 6 -1.303206 1 C s
# 64 1.038250 3 C s 24 -1.005027 1 C dxx
# 86 -0.999477 3 C dyz 109 0.911185 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.109366D+00
# MO Center= 6.0D-02, 8.3D-02, -4.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.868662 2 C s 72 -2.358798 3 C s
# 109 -2.173354 6 H s 14 -2.116524 1 C s
# 99 -1.591778 5 H s 89 -1.255976 4 H s
# 10 1.202032 1 C s 64 0.886608 3 C s
# 86 -0.857491 3 C dyz 140 -0.805120 9 H s
#
# Vector 110 Occ=0.000000D+00 E= 3.189560D+00
# MO Center= -8.3D-01, 2.0D-01, -9.8D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.040976 7 H s 13 -1.206832 1 C pz
# 129 -1.137447 8 H s 26 1.075634 1 C dxz
# 149 1.027578 10 H s 39 -1.016601 2 C s
# 28 -0.844697 1 C dyz 20 -0.791883 1 C dxz
# 109 -0.784566 6 H s 72 -0.777385 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.225261D+00
# MO Center= -6.0D-01, 6.8D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.486133 8 H s 43 1.414400 2 C s
# 25 -1.310774 1 C dxy 72 -1.304886 3 C s
# 39 -1.252956 2 C s 109 -1.150663 6 H s
# 89 1.026769 4 H s 19 1.000571 1 C dxy
# 12 0.861909 1 C py 28 -0.787232 1 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.266060D+00
# MO Center= 5.4D-01, 5.2D-02, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.964394 4 H s 139 1.847442 9 H s
# 149 -1.496639 10 H s 39 -1.305210 2 C s
# 42 -1.244904 2 C pz 70 0.984075 3 C py
# 129 0.921182 8 H s 41 -0.886305 2 C py
# 83 -0.829246 3 C dxy 55 -0.794381 2 C dxz
#
# Vector 113 Occ=0.000000D+00 E= 3.332935D+00
# MO Center= 4.5D-01, -4.0D-01, 3.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.992268 1 C s 39 -1.386798 2 C s
# 64 1.363494 3 C s 72 1.281671 3 C s
# 43 -1.192067 2 C s 82 1.133348 3 C dxx
# 68 -1.013521 3 C s 83 -1.006269 3 C dxy
# 77 0.965316 3 C dxy 40 0.945818 2 C px
#
# Vector 114 Occ=0.000000D+00 E= 3.335382D+00
# MO Center= 5.9D-01, -3.8D-01, 4.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.175524 1 C s 84 1.137841 3 C dxz
# 119 -1.122980 7 H s 78 -1.062680 3 C dxz
# 14 1.035667 1 C s 39 -1.001319 2 C s
# 43 -0.998878 2 C s 109 -0.894351 6 H s
# 53 0.876356 2 C dxx 68 0.776083 3 C s
#
# Vector 115 Occ=0.000000D+00 E= 3.404355D+00
# MO Center= 3.9D-01, -2.7D-01, 4.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.072730 1 C s 68 -1.309834 3 C s
# 72 1.307941 3 C s 11 1.284311 1 C px
# 149 -1.271606 10 H s 40 1.232961 2 C px
# 39 -1.225575 2 C s 42 -1.081332 2 C pz
# 100 -0.927829 5 H s 41 -0.889679 2 C py
#
# Vector 116 Occ=0.000000D+00 E= 3.447958D+00
# MO Center= 1.9D-01, -1.1D-01, 1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.209923 2 C s 68 -4.184372 3 C s
# 10 -2.319259 1 C s 42 2.322269 2 C pz
# 40 -1.723679 2 C px 149 1.463201 10 H s
# 11 -1.443499 1 C px 6 -1.266387 1 C s
# 72 1.199366 3 C s 38 1.166281 2 C pz
#
# Vector 117 Occ=0.000000D+00 E= 3.455223D+00
# MO Center= -3.5D-01, 7.9D-02, -1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.124439 1 C s 11 3.385220 1 C px
# 40 2.985008 2 C px 39 -2.899518 2 C s
# 72 2.526532 3 C s 68 -1.996133 3 C s
# 7 1.841895 1 C px 149 1.545823 10 H s
# 42 1.527277 2 C pz 53 -1.507914 2 C dxx
#
# Vector 118 Occ=0.000000D+00 E= 3.480602D+00
# MO Center= -1.9D-01, -1.2D-01, 6.6D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 -1.519610 2 C py 99 1.488997 5 H s
# 25 1.447876 1 C dxy 65 -1.447382 3 C px
# 139 1.256680 9 H s 105 -0.974339 5 H px
# 64 -0.888380 3 C s 19 -0.845522 1 C dxy
# 37 -0.749548 2 C py 8 -0.734010 1 C py
#
# Vector 119 Occ=0.000000D+00 E= 3.502743D+00
# MO Center= 2.5D-01, -1.7D-01, 2.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -2.944793 3 C s 39 2.734937 2 C s
# 129 2.287526 8 H s 41 -1.771672 2 C py
# 57 -1.539333 2 C dyz 71 1.509666 3 C pz
# 66 -1.407817 3 C py 6 -1.373554 1 C s
# 12 1.293728 1 C py 89 -1.224675 4 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.555411D+00
# MO Center= -5.3D-01, 2.2D-01, -1.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 -2.185832 7 H s 9 1.994035 1 C pz
# 129 1.685794 8 H s 57 1.628117 2 C dyz
# 8 1.530253 1 C py 41 1.412012 2 C py
# 72 -1.374040 3 C s 13 1.143887 1 C pz
# 139 -1.141965 9 H s 127 1.076131 7 H pz
#
# Vector 121 Occ=0.000000D+00 E= 3.563745D+00
# MO Center= -3.9D-01, 2.0D-01, -1.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.876889 3 C s 43 -2.237554 2 C s
# 139 1.912145 9 H s 99 1.582073 5 H s
# 13 -1.533212 1 C pz 37 -1.527589 2 C py
# 64 -1.530651 3 C s 26 -1.379181 1 C dxz
# 41 -1.326054 2 C py 42 1.220783 2 C pz
#
# Vector 122 Occ=0.000000D+00 E= 3.581519D+00
# MO Center= -8.0D-02, 1.5D-01, -2.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.248704 9 H s 41 -2.037712 2 C py
# 149 -1.938033 10 H s 37 -1.743273 2 C py
# 119 -1.442454 7 H s 42 -1.315174 2 C pz
# 38 -1.235565 2 C pz 13 1.185163 1 C pz
# 43 -1.108040 2 C s 12 1.099321 1 C py
#
# Vector 123 Occ=0.000000D+00 E= 3.638843D+00
# MO Center= -3.5D-01, 2.0D-01, -2.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.888693 2 C dxy 109 -2.712456 6 H s
# 28 -2.134222 1 C dyz 139 -1.990687 9 H s
# 6 1.433413 1 C s 9 -1.383979 1 C pz
# 12 1.354500 1 C py 13 -1.339196 1 C pz
# 35 1.304459 2 C s 25 1.297088 1 C dxy
#
# Vector 124 Occ=0.000000D+00 E= 3.644477D+00
# MO Center= -1.3D-01, 2.1D-01, -3.2D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 3.323899 7 H s 6 -2.408451 1 C s
# 139 2.365933 9 H s 56 -2.041791 2 C dyy
# 29 -1.958225 1 C dzz 9 -1.689169 1 C pz
# 40 -1.641051 2 C px 35 -1.551803 2 C s
# 39 -1.441332 2 C s 28 -1.391635 1 C dyz
#
# Vector 125 Occ=0.000000D+00 E= 3.653158D+00
# MO Center= 1.3D-01, 1.1D-01, -1.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.542420 2 C s 129 -2.550564 8 H s
# 149 -2.353100 10 H s 68 -2.331556 3 C s
# 58 2.079088 2 C dzz 27 1.828354 1 C dyy
# 40 1.761502 2 C px 55 1.721128 2 C dxz
# 43 1.612056 2 C s 70 -1.584519 3 C py
#
# Vector 126 Occ=0.000000D+00 E= 3.677809D+00
# MO Center= -3.3D-01, 1.9D-01, -2.2D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.367064 6 H s 129 -2.353441 8 H s
# 8 -2.193359 1 C py 28 1.945312 1 C dyz
# 25 1.784386 1 C dxy 89 -1.710355 4 H s
# 56 -1.635177 2 C dyy 139 1.610518 9 H s
# 12 -1.560165 1 C py 68 1.353645 3 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.770460D+00
# MO Center= -1.1D-02, -2.4D-02, 1.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 3.301824 5 H s 43 -2.868283 2 C s
# 64 -2.828199 3 C s 82 -2.786738 3 C dxx
# 89 2.601643 4 H s 149 2.201119 10 H s
# 57 -2.108962 2 C dyz 72 1.978971 3 C s
# 83 -1.891893 3 C dxy 119 -1.611602 7 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.811651D+00
# MO Center= 8.6D-02, 7.5D-02, 7.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.599267 4 H s 55 2.583155 2 C dxz
# 85 -1.989505 3 C dyy 83 -1.887902 3 C dxy
# 149 1.826592 10 H s 84 1.713673 3 C dxz
# 109 1.413360 6 H s 65 1.388630 3 C px
# 66 1.361972 3 C py 64 -1.113993 3 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.833148D+00
# MO Center= -8.3D-01, 1.5D-02, -7.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.317377 2 C s 99 -2.452537 5 H s
# 72 -2.364329 3 C s 82 1.763685 3 C dxx
# 65 1.343622 3 C px 84 1.274840 3 C dxz
# 14 -1.141873 1 C s 64 1.038538 3 C s
# 119 0.979126 7 H s 57 0.951970 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.898438D+00
# MO Center= -3.8D-02, 2.1D-01, -2.9D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.967089 2 C s 14 -5.645672 1 C s
# 72 -2.214673 3 C s 11 1.653419 1 C px
# 15 -1.349555 1 C px 7 1.280946 1 C px
# 140 -1.274509 9 H s 10 1.234055 1 C s
# 40 1.232794 2 C px 150 -1.190314 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.941672D+00
# MO Center= 1.3D-01, -1.4D-01, 3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.242791 5 H s 139 -1.183623 9 H s
# 39 1.077206 2 C s 26 0.980421 1 C dxz
# 149 0.882279 10 H s 65 -0.863112 3 C px
# 82 -0.838852 3 C dxx 37 0.807414 2 C py
# 43 0.720964 2 C s 54 0.700950 2 C dxy
#
# Vector 132 Occ=0.000000D+00 E= 3.950689D+00
# MO Center= 6.5D-01, -2.4D-01, -6.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.167634 2 C s 72 -1.168320 3 C s
# 14 -0.873737 1 C s 153 0.650983 10 H py
# 156 -0.629965 10 H py 41 0.610441 2 C py
# 109 -0.563364 6 H s 140 -0.521574 9 H s
# 144 0.496991 9 H pz 104 -0.491540 5 H pz
#
# Vector 133 Occ=0.000000D+00 E= 3.989324D+00
# MO Center= 5.7D-01, -2.3D-01, 1.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.090920 2 C s 119 0.676598 7 H s
# 139 -0.604856 9 H s 68 0.582783 3 C s
# 8 -0.572272 1 C py 103 -0.557386 5 H py
# 94 -0.522621 4 H pz 26 -0.515841 1 C dxz
# 90 -0.515110 4 H s 89 -0.508842 4 H s
#
# Vector 134 Occ=0.000000D+00 E= 4.003679D+00
# MO Center= 5.9D-01, -4.2D-01, 3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.415957 1 C s 39 -0.948750 2 C s
# 43 -0.912883 2 C s 57 0.694610 2 C dyz
# 94 0.666318 4 H pz 99 -0.599074 5 H s
# 78 0.593759 3 C dxz 83 0.567743 3 C dxy
# 82 0.554548 3 C dxx 58 0.550949 2 C dzz
#
# Vector 135 Occ=0.000000D+00 E= 4.011698D+00
# MO Center= 5.7D-01, -1.5D-01, 3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.793903 1 C s 39 1.575292 2 C s
# 43 -1.277023 2 C s 89 0.988962 4 H s
# 83 -0.959754 3 C dxy 85 -0.722250 3 C dyy
# 44 0.660814 2 C px 64 -0.610956 3 C s
# 10 -0.605654 1 C s 35 -0.590909 2 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.053707D+00
# MO Center= -3.5D-01, 1.3D-01, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -1.046200 2 C s 14 0.987214 1 C s
# 55 -0.983931 2 C dxz 99 0.871307 5 H s
# 109 -0.871837 6 H s 84 -0.799054 3 C dxz
# 68 -0.725081 3 C s 139 0.675575 9 H s
# 129 -0.631160 8 H s 57 -0.612221 2 C dyz
#
# Vector 137 Occ=0.000000D+00 E= 4.067438D+00
# MO Center= -4.3D-01, 2.4D-01, -1.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.113189 1 C s 41 0.943350 2 C py
# 140 -0.832680 9 H s 145 0.757657 9 H px
# 150 0.737106 10 H s 42 0.707739 2 C pz
# 45 0.693317 2 C py 135 0.618456 8 H px
# 46 0.613882 2 C pz 55 -0.613069 2 C dxz
#
# Vector 138 Occ=0.000000D+00 E= 4.112512D+00
# MO Center= 2.7D-01, 1.1D-02, 4.3D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.135832 2 C s 68 -2.039006 3 C s
# 35 -1.256795 2 C s 43 -1.068636 2 C s
# 70 -1.007529 3 C py 71 0.962775 3 C pz
# 42 0.942868 2 C pz 64 0.909039 3 C s
# 12 -0.854336 1 C py 72 0.797595 3 C s
#
# Vector 139 Occ=0.000000D+00 E= 4.136376D+00
# MO Center= -1.2D+00, 2.9D-02, -3.4D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.197660 1 C pz 14 0.947652 1 C s
# 28 -0.893244 1 C dyz 137 -0.868228 8 H pz
# 134 0.825679 8 H pz 40 -0.615531 2 C px
# 41 -0.604733 2 C py 70 0.596715 3 C py
# 9 -0.585707 1 C pz 120 -0.581621 7 H s
#
# Vector 140 Occ=0.000000D+00 E= 4.146529D+00
# MO Center= -5.7D-01, 1.7D-01, -2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.215362 1 C s 72 -1.111962 3 C s
# 41 0.884850 2 C py 68 0.843554 3 C s
# 99 0.790533 5 H s 11 -0.784845 1 C px
# 71 -0.782437 3 C pz 39 -0.719078 2 C s
# 89 0.709026 4 H s 116 0.681330 6 H py
#
# Vector 141 Occ=0.000000D+00 E= 4.178551D+00
# MO Center= 1.2D-01, 1.9D-01, -2.9D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.770483 2 C s 72 -1.733062 3 C s
# 14 1.478739 1 C s 39 1.351363 2 C s
# 42 -1.267067 2 C pz 89 0.977991 4 H s
# 83 -0.895659 3 C dxy 41 0.842667 2 C py
# 11 -0.838402 1 C px 109 -0.834533 6 H s
#
# Vector 142 Occ=0.000000D+00 E= 4.216211D+00
# MO Center= 9.7D-03, 1.6D-01, -8.2D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.556892 2 C s 10 -1.944108 1 C s
# 68 -1.687912 3 C s 40 -1.007400 2 C px
# 69 0.988821 3 C px 41 -0.960083 2 C py
# 35 -0.897872 2 C s 12 0.858894 1 C py
# 71 0.789139 3 C pz 42 0.753573 2 C pz
#
# Vector 143 Occ=0.000000D+00 E= 4.245298D+00
# MO Center= -1.9D-02, 2.4D-01, -3.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.002945 2 C s 68 -2.461314 3 C s
# 43 1.704204 2 C s 14 1.429083 1 C s
# 11 -0.989058 1 C px 42 0.891693 2 C pz
# 130 -0.844287 8 H s 99 0.836735 5 H s
# 72 -0.823952 3 C s 120 -0.779594 7 H s
#
# Vector 144 Occ=0.000000D+00 E= 4.331400D+00
# MO Center= -7.6D-01, 2.2D-01, -3.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.054941 1 C s 99 1.392121 5 H s
# 14 1.277819 1 C s 129 -1.271360 8 H s
# 82 -1.246494 3 C dxx 119 -1.209421 7 H s
# 40 -1.201795 2 C px 43 1.183981 2 C s
# 109 -1.144150 6 H s 7 -1.083494 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.540918D+00
# MO Center= 2.9D-01, -1.5D-01, 1.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.505698 2 C s 72 -2.283991 3 C s
# 68 2.224686 3 C s 14 1.464709 1 C s
# 89 -1.306418 4 H s 99 -1.256219 5 H s
# 39 -1.078015 2 C s 83 1.040046 3 C dxy
# 150 -0.902658 10 H s 140 -0.816473 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.831869D+00
# MO Center= 6.9D-03, -1.2D-01, 6.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.951440 2 C s 14 -1.746175 1 C s
# 36 -1.560514 2 C px 7 -1.295122 1 C px
# 39 -1.255468 2 C s 6 -0.921941 1 C s
# 68 0.925929 3 C s 24 -0.914000 1 C dxx
# 53 0.769464 2 C dxx 40 -0.697818 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.948095D+00
# MO Center= 4.1D-01, -3.7D-02, -1.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.855677 2 C s 72 -2.354013 3 C s
# 14 -2.311108 1 C s 35 1.402662 2 C s
# 10 1.156145 1 C s 64 -1.114627 3 C s
# 58 1.098794 2 C dzz 38 1.065879 2 C pz
# 39 -1.049621 2 C s 82 -0.977689 3 C dxx
#
# Vector 148 Occ=0.000000D+00 E= 5.026488D+00
# MO Center= 9.7D-01, -7.2D-01, 8.0D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.111506 5 H s 65 1.087614 3 C px
# 90 -0.964246 4 H s 102 0.889101 5 H px
# 73 -0.860123 3 C px 93 0.704451 4 H py
# 66 0.698867 3 C py 78 0.664467 3 C dxz
# 89 0.590488 4 H s 79 -0.586765 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.063495D+00
# MO Center= -5.8D-01, 1.3D-01, -3.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -1.222286 9 H s 8 1.179996 1 C py
# 37 1.029300 2 C py 129 0.925464 8 H s
# 149 0.906434 10 H s 54 0.882619 2 C dxy
# 19 -0.763279 1 C dxy 133 0.756008 8 H py
# 89 0.658726 4 H s 143 0.580707 9 H py
#
# Vector 150 Occ=0.000000D+00 E= 5.097067D+00
# MO Center= -1.2D+00, 5.8D-01, -2.4D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.374400 2 C s 72 -2.425932 3 C s
# 9 -1.436932 1 C pz 39 -1.204752 2 C s
# 22 -1.082525 1 C dyz 55 -1.075532 2 C dxz
# 20 0.927575 1 C dxz 109 -0.927588 6 H s
# 119 0.816470 7 H s 68 0.810175 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.117275D+00
# MO Center= -2.6D-02, 3.1D-01, -4.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.558404 2 C s 72 -0.920700 3 C s
# 37 -0.903944 2 C py 8 0.847498 1 C py
# 149 -0.804577 10 H s 143 -0.741235 9 H py
# 140 -0.737509 9 H s 48 -0.652311 2 C dxy
# 38 -0.645009 2 C pz 46 0.614572 2 C pz
#
# Vector 152 Occ=0.000000D+00 E= 8.772859D+00
# MO Center= 7.1D-01, -2.7D-01, 3.2D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.669201 3 C s 39 4.866165 2 C s
# 68 4.189750 3 C s 35 3.858248 2 C s
# 76 -2.540444 3 C dxx 79 -2.549279 3 C dyy
# 81 -2.547805 3 C dzz 50 -1.964004 2 C dyy
# 52 -1.967952 2 C dzz 47 -1.931451 2 C dxx
#
# Vector 153 Occ=0.000000D+00 E= 8.818638D+00
# MO Center= -9.9D-01, 2.9D-01, -2.9D-01, r^2= 9.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.567506 1 C s 6 6.292351 1 C s
# 18 -3.026246 1 C dxx 21 -3.028657 1 C dyy
# 23 -3.026655 1 C dzz 29 -2.397050 1 C dzz
# 24 -2.365470 1 C dxx 27 -2.356726 1 C dyy
# 39 2.361066 2 C s 35 2.239684 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.860227D+00
# MO Center= 4.2D-01, -4.3D-02, 4.3D-02, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.838890 2 C s 68 -5.015630 3 C s
# 35 4.326045 2 C s 64 -3.664097 3 C s
# 10 -3.294168 1 C s 50 -2.325150 2 C dyy
# 52 -2.317826 2 C dzz 47 -2.292809 2 C dxx
# 56 -2.126083 2 C dyy 53 -2.068030 2 C dxx
#
# Vector 155 Occ=0.000000D+00 E= 3.475152D+01
# MO Center= 8.6D-01, -4.9D-01, 5.8D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.805381 3 C s 64 5.750580 3 C s
# 60 -4.177496 3 C s 39 2.781612 2 C s
# 81 -2.551102 3 C dzz 76 -2.519167 3 C dxx
# 79 -2.530980 3 C dyy 87 -2.442666 3 C dzz
# 59 2.366435 3 C s 72 -2.333591 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509698D+01
# MO Center= -9.4D-01, 2.6D-01, -2.6D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.755613 1 C s 6 5.520116 1 C s
# 2 -4.195366 1 C s 39 2.884782 2 C s
# 24 -2.595738 1 C dxx 18 -2.572738 1 C dxx
# 21 -2.553106 1 C dyy 23 -2.549346 1 C dzz
# 29 -2.488941 1 C dzz 68 -2.474041 3 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.545272D+01
# MO Center= 2.2D-01, 2.1D-01, -2.6D-01, r^2= 9.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.691741 2 C s 10 -4.777636 1 C s
# 35 4.547038 2 C s 31 -4.041895 2 C s
# 68 -3.923867 3 C s 56 -2.855585 2 C dyy
# 53 -2.838634 2 C dxx 58 -2.771728 2 C dzz
# 50 -2.477645 2 C dyy 52 -2.476569 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.998 0.998 1.000 0.994 0.984 0.987 0.996 0.994 0.997 0.993
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.978 0.977 0.968 0.997 0.954 0.956 0.993 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.862 0.884 0.987 0.987 0.949 0.961 0.951 0.969 0.989
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.947 0.992 0.934 0.968 0.997 0.989 0.997 0.991 0.986 0.996
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.997 0.993 0.990 0.999 0.867 0.866 0.992 0.942 0.633
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.808 0.977 0.671 0.691 0.661 0.759 0.848 0.949 0.987 0.980
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.995 0.999 0.993 0.993 0.994 0.995 0.993 0.994 0.995 0.996
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.997 0.997 0.997 0.987 0.979 0.970 0.982 0.959 0.974 0.992
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.997 0.994 0.990 0.990 0.998 0.998 0.997 0.992 0.985 0.983
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.987 0.903 0.903 0.998 0.990 0.995 0.999 0.999 0.999 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 0.998 0.944 0.902 0.968 0.783 0.786 0.956 0.999 0.997 0.997
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 114 113 115 116 117 118 119 120
# overlap 0.980 0.974 0.988 0.960 0.944 0.884 0.901 0.990 0.970 0.996
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 124 125 126 127 128 129 130
# overlap 0.996 0.993 0.998 0.987 0.987 0.997 0.998 0.992 0.992 0.998
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 135 136 137 138 139 140
# overlap 0.977 0.977 0.923 0.800 0.845 0.995 0.996 0.999 0.985 0.980
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.998 0.998 1.000 0.999 1.000 1.000 0.999 0.999 1.000
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.999 0.987 0.998 0.988 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7538 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.03516373 y = -0.00724736 z = 0.01696450
#
# moments of inertia (a.u.)
# ------------------
# 95.402770553491 41.923860975679 -48.218986349730
# 41.923860975679 196.497842562375 34.648231087588
# -48.218986349730 34.648231087588 189.079393820863
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.001879 -0.823402 0.821523 -0.000000
# 1 0 1 0 0.041465 0.506854 -0.465389 -0.000000
# 1 0 0 1 -0.144951 -0.711611 0.566660 0.000000
#
# 2 2 0 0 -15.992631 -57.100979 -53.190895 94.299243
# 2 1 1 0 0.370866 13.532314 11.395599 -24.557047
# 2 1 0 1 0.028456 -15.452743 -13.631075 29.112275
# 2 0 2 0 -15.602304 -25.338434 -22.996530 32.732661
# 2 0 1 1 -0.079908 11.224626 10.235568 -21.540102
# 2 0 0 2 -16.421305 -28.352461 -23.902002 35.833158
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.194300 0.562246 -0.561843 0.008651 -0.002419 0.004298
# 2 C 0.674947 0.512338 -0.663151 -0.002277 0.002026 -0.011892
# 3 C 1.773671 -1.126999 1.347688 -0.005876 -0.000409 0.001974
# 4 H 0.884952 -2.905213 1.845271 -0.000671 -0.001943 -0.000229
# 5 H 3.685280 -0.782767 2.000569 0.002320 0.002030 -0.001107
# 6 H -2.940213 1.796293 -2.045164 0.001352 0.001955 -0.001896
# 7 H -2.866872 1.274767 1.261327 -0.001074 0.001466 0.002832
# 8 H -2.987607 -1.328236 -0.846360 -0.000538 -0.002517 -0.000756
# 9 H 1.402340 2.437175 -0.439294 -0.001268 0.001756 0.003220
# 10 H 1.296213 -0.177525 -2.512512 -0.000620 -0.001945 0.003557
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.04 | 16.18 |
# ----------------------------------------
# | WALL | 0.04 | 16.17 |
# ----------------------------------------
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -118.51594510 0.0D+00 0.00825 0.00185 0.00000 0.00000 108.3
#
#
#
#
# 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 1.51952 -0.00825
# 2 Stretch 1 6 1.09471 0.00204
# 3 Stretch 1 7 1.09528 0.00335
# 4 Stretch 1 8 1.09531 0.00261
# 5 Stretch 2 3 1.49094 -0.00101
# 6 Stretch 2 9 1.09531 0.00154
# 7 Stretch 2 10 1.09503 -0.00272
# 8 Stretch 3 4 1.08442 0.00192
# 9 Stretch 3 5 1.08436 0.00215
# 10 Bend 1 2 3 111.99962 -0.00259
# 11 Bend 1 2 9 109.34013 -0.00012
# 12 Bend 1 2 10 109.71383 0.00137
# 13 Bend 2 1 6 110.20395 -0.00175
# 14 Bend 2 1 7 111.20819 0.00036
# 15 Bend 2 1 8 111.23846 -0.00005
# 16 Bend 2 3 4 120.60161 0.00060
# 17 Bend 2 3 5 119.56734 -0.00171
# 18 Bend 3 2 9 109.07799 0.00072
# 19 Bend 3 2 10 109.07407 0.00011
# 20 Bend 4 3 5 118.22774 0.00098
# 21 Bend 6 1 7 108.00351 0.00052
# 22 Bend 6 1 8 107.94389 0.00078
# 23 Bend 7 1 8 108.11698 0.00021
# 24 Bend 9 2 10 107.52811 0.00063
# 25 Torsion 1 2 3 4 39.30484 0.00077
# 26 Torsion 1 2 3 5 -155.38372 0.00031
# 27 Torsion 3 2 1 6 179.35920 -0.00014
# 28 Torsion 3 2 1 7 59.61908 0.00012
# 29 Torsion 3 2 1 8 -60.95580 -0.00035
# 30 Torsion 4 3 2 9 160.48106 -0.00057
# 31 Torsion 4 3 2 10 -82.33966 0.00066
# 32 Torsion 5 3 2 9 -34.20750 -0.00103
# 33 Torsion 5 3 2 10 82.97179 0.00020
# 34 Torsion 6 1 2 9 58.33438 0.00072
# 35 Torsion 6 1 2 10 -59.36441 -0.00077
# 36 Torsion 7 1 2 9 -61.40574 0.00098
# 37 Torsion 7 1 2 10 -179.10453 -0.00051
# 38 Torsion 8 1 2 9 178.01938 0.00051
# 39 Torsion 8 1 2 10 60.32059 -0.00098
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 108.4
# Time prior to 1st pass: 108.4
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231634
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.5162860201 -1.94D+02 9.72D-05 2.07D-04 119.2
# 8.18D-05 1.98D-04
# d= 0,ls=0.0,diis 2 -118.5164056972 -1.20D-04 2.34D-05 1.32D-05 129.9
# 1.93D-05 1.32D-05
# d= 0,ls=0.0,diis 3 -118.5164059191 -2.22D-07 1.21D-05 1.50D-05 140.7
# 1.10D-05 1.42D-05
# d= 0,ls=0.0,diis 4 -118.5164126491 -6.73D-06 3.57D-06 1.58D-07 151.4
# 1.77D-06 1.77D-07
# d= 0,ls=0.0,diis 5 -118.5164127533 -1.04D-07 1.01D-06 1.55D-08 162.2
# 7.65D-07 1.59D-08
#
#
# Total DFT energy = -118.516412753259
# One electron energy = -307.746478961245
# Coulomb energy = 132.243563008535
# Exchange-Corr. energy = -18.890264070011
# Nuclear repulsion energy = 75.876767269463
#
# Numeric. integr. density = 24.999993677253
#
# Total iterative time = 53.8s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017782D+01
# MO Center= 9.5D-01, -5.9D-01, 7.1D-01, r^2= 4.0D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.563287 3 C s 60 0.451799 3 C s
# 68 0.060693 3 C s 30 0.042625 2 C s
# 31 0.034178 2 C s 64 0.034323 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017594D+01
# MO Center= 3.6D-01, 2.6D-01, -3.3D-01, r^2= 4.1D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.563610 2 C s 31 0.451759 2 C s
# 39 0.072202 2 C s 59 -0.042669 3 C s
# 60 -0.034146 3 C s 35 0.028725 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016230D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565152 1 C s 2 0.453118 1 C s
# 10 0.063380 1 C s 6 0.032273 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.885263D-01
# MO Center= 8.8D-02, 7.3D-02, -9.7D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340259 2 C s 64 0.249336 3 C s
# 6 0.247710 1 C s 31 -0.125983 2 C s
# 39 0.110891 2 C s 2 -0.090823 1 C s
# 68 0.090828 3 C s 60 -0.088414 3 C s
# 30 -0.084575 2 C s 10 0.083848 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.798069D-01
# MO Center= -1.8D-01, -9.1D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.333040 1 C s 64 -0.334163 3 C s
# 68 -0.139868 3 C s 10 0.137905 1 C s
# 2 -0.121195 1 C s 60 0.117273 3 C s
# 36 -0.090971 2 C px 109 0.083810 6 H s
# 1 -0.080863 1 C s 99 -0.078743 5 H s
#
# Vector 6 Occ=1.000000D+00 E=-5.862865D-01
# MO Center= 2.6D-01, -6.4D-02, 2.2D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.289292 2 C s 64 -0.243188 3 C s
# 6 -0.171245 1 C s 68 -0.121686 3 C s
# 39 0.113476 2 C s 149 0.105230 10 H s
# 139 0.104071 9 H s 31 -0.100997 2 C s
# 89 -0.098916 4 H s 138 0.086468 9 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.631684D-01
# MO Center= 2.3D-01, 5.6D-02, 9.9D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.170423 2 C py 139 0.141655 9 H s
# 8 0.131648 1 C py 33 0.121291 2 C py
# 65 0.118056 3 C px 99 0.112749 5 H s
# 149 -0.108636 10 H s 66 0.101660 3 C py
# 138 0.097658 9 H s 4 0.094919 1 C py
#
# Vector 8 Occ=1.000000D+00 E=-4.452318D-01
# MO Center= -3.6D-02, 1.0D-01, -1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.177786 2 C pz 9 0.171849 1 C pz
# 65 -0.164528 3 C px 109 -0.138114 6 H s
# 149 -0.132352 10 H s 99 -0.125946 5 H s
# 34 0.124888 2 C pz 5 0.123361 1 C pz
# 61 -0.114930 3 C px 108 -0.097553 6 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.121677D-01
# MO Center= -8.0D-02, -3.4D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.174170 3 C py 89 -0.171015 4 H s
# 8 -0.152860 1 C py 129 0.151227 8 H s
# 88 -0.125436 4 H s 62 0.124162 3 C py
# 36 0.121879 2 C px 7 -0.109512 1 C px
# 4 -0.108641 1 C py 70 0.108848 3 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.675582D-01
# MO Center= -4.3D-01, 1.6D-01, -8.1D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.177017 2 C px 7 0.172028 1 C px
# 119 -0.171898 7 H s 8 -0.144985 1 C py
# 118 -0.125617 7 H s 32 -0.119240 2 C px
# 149 -0.119127 10 H s 3 0.116750 1 C px
# 40 -0.113013 2 C px 9 -0.110344 1 C pz
#
# Vector 11 Occ=1.000000D+00 E=-3.559433D-01
# MO Center= -3.5D-01, 2.1D-01, -1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -0.191812 6 H s 9 0.185036 1 C pz
# 38 -0.162374 2 C pz 108 -0.137064 6 H s
# 5 0.133252 1 C pz 13 0.131046 1 C pz
# 67 0.119478 3 C pz 119 0.119249 7 H s
# 65 0.118245 3 C px 34 -0.113087 2 C pz
#
# Vector 12 Occ=1.000000D+00 E=-3.469974D-01
# MO Center= -3.0D-02, 1.3D-01, -8.3D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.194393 9 H s 37 0.160759 2 C py
# 7 -0.154503 1 C px 129 0.155049 8 H s
# 36 0.149308 2 C px 138 0.139037 9 H s
# 8 -0.117081 1 C py 33 0.114368 2 C py
# 140 0.112322 9 H s 128 0.111373 8 H s
#
# Vector 13 Occ=1.000000D+00 E=-2.079133D-01
# MO Center= 8.5D-01, -4.8D-01, 5.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.316075 3 C pz 67 0.298686 3 C pz
# 70 0.219266 3 C py 66 0.201345 3 C py
# 63 0.195228 3 C pz 69 -0.186174 3 C px
# 65 -0.167265 3 C px 150 0.154934 10 H s
# 62 0.131915 3 C py 149 0.132312 10 H s
#
# Vector 14 Occ=0.000000D+00 E=-5.469117D-03
# MO Center= -8.9D-02, 2.1D-01, -4.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.383915 1 C s 43 1.234673 2 C s
# 151 -1.048530 10 H s 101 -0.948246 5 H s
# 111 -0.915045 6 H s 121 -0.816973 7 H s
# 72 0.798930 3 C s 131 -0.771770 8 H s
# 141 -0.713879 9 H s 44 0.487132 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.490849D-02
# MO Center= 1.8D-01, 1.7D-01, 3.2D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.986280 1 C s 43 -4.417997 2 C s
# 101 2.357819 5 H s 111 -1.646986 6 H s
# 131 -1.477443 8 H s 73 -1.185388 3 C px
# 151 0.984584 10 H s 121 -0.781408 7 H s
# 44 0.665102 2 C px 141 0.661573 9 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.685176D-02
# MO Center= 2.1D-01, -5.5D-01, 2.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.956097 2 C s 72 -2.970540 3 C s
# 14 -2.263332 1 C s 91 2.177663 4 H s
# 141 -1.829222 9 H s 111 -1.237650 6 H s
# 131 0.896636 8 H s 151 -0.866853 10 H s
# 101 0.812718 5 H s 121 0.647808 7 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.271668D-02
# MO Center= 5.1D-02, 2.8D-01, -4.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.166192 10 H s 43 -2.644499 2 C s
# 141 -1.954361 9 H s 14 1.902719 1 C s
# 121 -1.877221 7 H s 45 1.293338 2 C py
# 72 1.028420 3 C s 46 0.905007 2 C pz
# 101 -0.802292 5 H s 131 0.733147 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.414739D-02
# MO Center= -1.2D-01, 4.2D-01, -3.2D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.175512 2 C s 72 -5.787272 3 C s
# 14 -4.168649 1 C s 111 3.563089 6 H s
# 101 3.447690 5 H s 141 -2.905620 9 H s
# 74 -1.852694 3 C py 91 -1.832525 4 H s
# 46 1.361125 2 C pz 15 -1.017074 1 C px
#
# Vector 19 Occ=0.000000D+00 E= 5.188056D-02
# MO Center= -3.4D-01, -4.4D-01, 2.5D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.891092 4 H s 101 -3.867546 5 H s
# 111 3.594162 6 H s 121 -3.029062 7 H s
# 73 2.816425 3 C px 72 -2.541617 3 C s
# 141 2.429563 9 H s 17 2.299421 1 C pz
# 151 -2.120803 10 H s 14 2.056446 1 C s
#
# Vector 20 Occ=0.000000D+00 E= 5.589756D-02
# MO Center= -8.4D-01, -3.1D-01, 7.1D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.430215 8 H s 121 -3.641016 7 H s
# 151 -2.946331 10 H s 141 2.768062 9 H s
# 16 1.638222 1 C py 46 -1.364668 2 C pz
# 45 -1.276027 2 C py 72 0.951581 3 C s
# 17 0.932631 1 C pz 43 -0.924588 2 C s
#
# Vector 21 Occ=0.000000D+00 E= 7.637715D-02
# MO Center= -3.1D-02, 1.3D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.992130 2 C s 72 -7.117783 3 C s
# 14 -4.959948 1 C s 46 3.384478 2 C pz
# 45 -3.032432 2 C py 44 -2.058936 2 C px
# 73 1.628396 3 C px 75 1.453572 3 C pz
# 16 1.377509 1 C py 141 1.379782 9 H s
#
# Vector 22 Occ=0.000000D+00 E= 8.567966D-02
# MO Center= 1.5D-02, -2.7D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.387706 2 C s 14 -3.032209 1 C s
# 15 -2.123215 1 C px 44 -1.510523 2 C px
# 72 -1.384842 3 C s 141 1.389479 9 H s
# 121 -1.051889 7 H s 91 1.006196 4 H s
# 75 -0.982464 3 C pz 16 0.955346 1 C py
#
# Vector 23 Occ=0.000000D+00 E= 9.978858D-02
# MO Center= 2.4D-01, -2.5D-02, 4.7D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.548032 2 C s 14 -11.051613 1 C s
# 72 -8.781654 3 C s 15 -4.082041 1 C px
# 75 3.156237 3 C pz 141 2.702480 9 H s
# 46 2.453958 2 C pz 44 -2.282448 2 C px
# 151 2.157978 10 H s 45 -2.024351 2 C py
#
# Vector 24 Occ=0.000000D+00 E= 1.077752D-01
# MO Center= 4.2D-01, 6.2D-01, -2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.022841 3 C s 44 -2.321281 2 C px
# 46 -2.304870 2 C pz 45 1.942980 2 C py
# 91 -1.951783 4 H s 101 1.896467 5 H s
# 111 -1.905636 6 H s 131 1.777613 8 H s
# 68 1.392293 3 C s 17 1.173516 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.229526D-01
# MO Center= -4.5D-01, 1.5D-01, -4.7D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.738771 2 C s 14 5.758237 1 C s
# 131 -3.768097 8 H s 101 -2.930758 5 H s
# 111 -2.395267 6 H s 15 -2.174609 1 C px
# 16 -1.789511 1 C py 68 -1.606520 3 C s
# 73 1.543666 3 C px 10 -1.407271 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.265676D-01
# MO Center= 1.3D-02, 1.2D-01, 9.1D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.916906 2 C s 131 5.246162 8 H s
# 14 4.909061 1 C s 72 -4.831377 3 C s
# 121 -4.508943 7 H s 16 4.366217 1 C py
# 45 -4.167191 2 C py 44 3.953380 2 C px
# 75 3.707294 3 C pz 91 -2.878132 4 H s
#
# Vector 27 Occ=0.000000D+00 E= 1.316065D-01
# MO Center= -1.4D-01, -5.3D-01, 1.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.101640 1 C s 44 7.614302 2 C px
# 15 6.354616 1 C px 91 -5.447472 4 H s
# 74 -4.989851 3 C py 43 -4.917671 2 C s
# 121 3.966427 7 H s 46 3.290765 2 C pz
# 131 2.804562 8 H s 72 -2.570375 3 C s
#
# Vector 28 Occ=0.000000D+00 E= 1.350750D-01
# MO Center= 2.2D-01, -8.6D-02, 9.4D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.958728 2 C s 72 -13.852310 3 C s
# 14 -7.620731 1 C s 141 -4.103544 9 H s
# 151 -3.839632 10 H s 121 3.034171 7 H s
# 91 3.001059 4 H s 17 -2.177039 1 C pz
# 101 2.118084 5 H s 131 2.115907 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.390616D-01
# MO Center= 7.5D-02, 3.8D-01, -1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.178144 1 C s 43 -13.119187 2 C s
# 72 -10.611484 3 C s 44 9.932575 2 C px
# 15 4.674468 1 C px 101 4.119867 5 H s
# 111 -4.078265 6 H s 74 -3.840760 3 C py
# 73 -3.761922 3 C px 17 -3.512463 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.455247D-01
# MO Center= 7.6D-02, -2.4D-02, -4.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.388085 1 C s 43 -12.154592 2 C s
# 151 5.940981 10 H s 141 -4.912977 9 H s
# 45 4.139720 2 C py 46 3.374772 2 C pz
# 44 2.904349 2 C px 15 2.389271 1 C px
# 91 2.089796 4 H s 121 -1.942390 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.562924D-01
# MO Center= 1.0D+00, -2.8D-01, 5.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.249534 1 C s 72 -8.374665 3 C s
# 101 -6.822723 5 H s 73 6.451429 3 C px
# 43 -5.898308 2 C s 45 -5.171927 2 C py
# 91 4.587801 4 H s 141 3.879731 9 H s
# 15 3.857975 1 C px 75 2.790612 3 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.671427D-01
# MO Center= -6.0D-01, 2.3D-01, -7.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.843458 2 C s 72 -30.537316 3 C s
# 111 7.658997 6 H s 46 6.300171 2 C pz
# 75 5.250742 3 C pz 14 -4.849317 1 C s
# 74 -4.443045 3 C py 73 4.053151 3 C px
# 45 -4.023215 2 C py 17 3.617296 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.735304D-01
# MO Center= 3.3D-01, -6.7D-01, 2.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.293336 1 C s 43 -15.630664 2 C s
# 101 -6.244330 5 H s 91 5.992645 4 H s
# 73 5.261944 3 C px 15 4.067424 1 C px
# 141 3.795252 9 H s 74 3.759365 3 C py
# 68 3.413714 3 C s 151 -3.147360 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.842051D-01
# MO Center= -4.6D-01, -1.7D-01, 1.2D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 -4.202719 2 C py 14 4.062742 1 C s
# 141 3.487953 9 H s 151 -3.444622 10 H s
# 43 -3.059232 2 C s 131 2.730336 8 H s
# 121 -2.432857 7 H s 46 -2.399301 2 C pz
# 44 2.333915 2 C px 90 -1.961966 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.926430D-01
# MO Center= -5.7D-01, 2.3D-01, 3.0D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.867616 3 C s 14 -4.855718 1 C s
# 43 -4.841559 2 C s 46 -4.663511 2 C pz
# 74 3.461745 3 C py 44 -3.389448 2 C px
# 131 2.794235 8 H s 121 -2.560083 7 H s
# 16 2.496615 1 C py 151 -2.363262 10 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.062709D-01
# MO Center= -3.8D-01, -4.5D-02, -3.0D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.269415 3 C s 43 -8.755247 2 C s
# 46 -3.283886 2 C pz 73 -2.982504 3 C px
# 121 2.575744 7 H s 150 -2.493465 10 H s
# 130 2.389817 8 H s 17 -2.369124 1 C pz
# 75 -2.193258 3 C pz 131 -1.909296 8 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.395203D-01
# MO Center= -2.6D-01, 1.1D-02, -1.5D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.837716 2 C s 14 -21.254117 1 C s
# 72 -15.217293 3 C s 73 6.056263 3 C px
# 44 -5.979287 2 C px 15 -5.188665 1 C px
# 45 -4.517923 2 C py 101 -3.854432 5 H s
# 75 3.629088 3 C pz 150 -3.129148 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.617613D-01
# MO Center= 4.2D-01, 4.1D-02, 3.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.758533 2 C s 14 -21.462842 1 C s
# 72 -13.460210 3 C s 46 6.016475 2 C pz
# 74 -5.779612 3 C py 73 -5.245112 3 C px
# 101 4.893138 5 H s 15 -4.191935 1 C px
# 100 4.104693 5 H s 140 -3.900121 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.752849D-01
# MO Center= -3.6D-01, 1.2D-01, -9.1D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.765464 1 C s 39 -6.888859 2 C s
# 72 -6.897097 3 C s 10 6.836206 1 C s
# 43 -6.100341 2 C s 44 4.384941 2 C px
# 130 -3.654600 8 H s 120 -3.550205 7 H s
# 68 3.248275 3 C s 46 2.927796 2 C pz
#
# Vector 40 Occ=0.000000D+00 E= 2.958968D-01
# MO Center= -1.1D-01, -4.9D-02, -7.1D-02, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.043729 2 C s 72 -14.714672 3 C s
# 10 -6.316131 1 C s 73 5.800049 3 C px
# 14 -5.707049 1 C s 45 -4.422859 2 C py
# 75 4.341604 3 C pz 111 3.541636 6 H s
# 101 -3.430162 5 H s 39 2.926901 2 C s
#
# Vector 41 Occ=0.000000D+00 E= 3.281312D-01
# MO Center= 1.6D-01, 3.3D-01, -4.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.980181 2 C s 72 -22.930044 3 C s
# 39 6.664235 2 C s 140 -5.620640 9 H s
# 150 -5.617322 10 H s 68 -3.739225 3 C s
# 75 3.463982 3 C pz 141 -3.385652 9 H s
# 151 -3.378182 10 H s 120 -3.229478 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.044670D-01
# MO Center= -2.3D-01, 2.5D-01, -3.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.567170 2 C s 14 5.055778 1 C s
# 10 3.566859 1 C s 35 -2.617299 2 C s
# 44 2.037961 2 C px 120 -1.841897 7 H s
# 6 -1.757218 1 C s 130 -1.641841 8 H s
# 56 -1.448204 2 C dyy 58 -1.438736 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.167720D-01
# MO Center= 1.6D-01, -3.4D-02, 5.6D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.599717 2 C s 68 -7.829422 3 C s
# 72 -6.442427 3 C s 14 -3.095812 1 C s
# 64 2.959745 3 C s 46 2.447096 2 C pz
# 130 -2.007434 8 H s 111 1.898161 6 H s
# 16 -1.664554 1 C py 82 1.648428 3 C dxx
#
# Vector 44 Occ=0.000000D+00 E= 4.252123D-01
# MO Center= -5.9D-01, 3.3D-01, -3.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.033027 3 C s 120 -2.356453 7 H s
# 68 -2.319161 3 C s 140 -1.955854 9 H s
# 45 1.934011 2 C py 141 -1.929605 9 H s
# 150 1.921654 10 H s 10 1.853723 1 C s
# 130 1.765815 8 H s 16 1.490548 1 C py
#
# Vector 45 Occ=0.000000D+00 E= 4.317649D-01
# MO Center= -1.5D-01, -7.4D-02, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.960385 1 C s 43 -5.778534 2 C s
# 72 3.936766 3 C s 14 3.786971 1 C s
# 91 3.759536 4 H s 74 3.624314 3 C py
# 101 -3.164306 5 H s 73 2.997391 3 C px
# 110 -2.674816 6 H s 90 2.613082 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.782259D-01
# MO Center= 1.4D-01, -1.5D-01, -5.1D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.857716 1 C s 72 6.736949 3 C s
# 39 -5.053694 2 C s 43 -4.266614 2 C s
# 46 -3.618366 2 C pz 45 -3.447742 2 C py
# 6 -2.569830 1 C s 151 -2.515595 10 H s
# 141 2.486750 9 H s 16 2.257128 1 C py
#
# Vector 47 Occ=0.000000D+00 E= 4.861294D-01
# MO Center= 4.9D-01, -3.1D-01, 7.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.426902 3 C s 68 -3.422282 3 C s
# 43 -2.989597 2 C s 45 2.427850 2 C py
# 100 -2.322000 5 H s 101 -2.174009 5 H s
# 16 -1.897083 1 C py 91 -1.676996 4 H s
# 64 1.562338 3 C s 39 -1.409443 2 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.072566D-01
# MO Center= 1.3D-01, -3.9D-01, 4.6D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.103682 1 C s 39 -10.752023 2 C s
# 68 7.630410 3 C s 14 -5.747396 1 C s
# 72 -3.648400 3 C s 43 3.598060 2 C s
# 6 -3.213763 1 C s 35 3.107390 2 C s
# 64 -2.784066 3 C s 150 2.642870 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.279031D-01
# MO Center= 6.3D-02, -4.6D-02, 2.1D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.963784 3 C s 14 7.571629 1 C s
# 43 -5.259591 2 C s 44 4.485695 2 C px
# 72 -3.701941 3 C s 39 -2.832549 2 C s
# 64 -2.469039 3 C s 17 -2.427017 1 C pz
# 40 -2.333962 2 C px 101 2.206482 5 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.374618D-01
# MO Center= 2.5D-01, -3.2D-01, 3.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.138873 1 C s 14 -3.373294 1 C s
# 72 2.490040 3 C s 41 -2.011824 2 C py
# 71 1.841090 3 C pz 40 1.773367 2 C px
# 44 -1.638473 2 C px 6 -1.393788 1 C s
# 75 -1.327274 3 C pz 45 1.240266 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.465269D-01
# MO Center= -4.4D-02, 1.9D-01, 3.8D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.210640 1 C s 39 -7.127551 2 C s
# 72 6.125211 3 C s 68 -4.599046 3 C s
# 73 -3.274280 3 C px 6 -2.889410 1 C s
# 14 -2.545185 1 C s 45 2.529893 2 C py
# 91 -2.465497 4 H s 121 2.384131 7 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.585007D-01
# MO Center= 4.0D-01, 4.4D-01, -3.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.833879 2 C s 43 5.671202 2 C s
# 72 -5.609427 3 C s 131 -2.493846 8 H s
# 68 2.406984 3 C s 10 2.376065 1 C s
# 140 -2.075740 9 H s 46 1.925685 2 C pz
# 35 -1.844531 2 C s 12 1.635049 1 C py
#
# Vector 53 Occ=0.000000D+00 E= 5.609049D-01
# MO Center= -1.4D-01, -9.5D-04, -2.4D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -3.429995 2 C s 14 3.274477 1 C s
# 68 3.167675 3 C s 10 2.938362 1 C s
# 111 2.213342 6 H s 11 -2.158666 1 C px
# 72 -1.930686 3 C s 141 -1.938312 9 H s
# 15 1.767351 1 C px 140 1.708012 9 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.670462D-01
# MO Center= -5.0D-01, 3.5D-01, -4.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.911450 2 C s 14 -3.957683 1 C s
# 10 -3.119430 1 C s 44 -2.908410 2 C px
# 110 2.920959 6 H s 39 2.687978 2 C s
# 12 -2.570624 1 C py 40 2.064073 2 C px
# 150 -2.043632 10 H s 15 -2.007732 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.800342D-01
# MO Center= -8.8D-01, -1.4D-01, -1.1D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.181062 1 C s 91 -2.964321 4 H s
# 130 -2.807397 8 H s 131 2.752817 8 H s
# 13 -2.404395 1 C pz 73 -2.355105 3 C px
# 101 2.246869 5 H s 14 2.037173 1 C s
# 44 2.042461 2 C px 74 -1.963828 3 C py
#
# Vector 56 Occ=0.000000D+00 E= 5.837485D-01
# MO Center= -2.4D-01, 1.3D-01, -2.8D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.856317 2 C s 43 12.561915 2 C s
# 68 -6.928003 3 C s 72 -6.913326 3 C s
# 14 -4.914557 1 C s 35 -4.187559 2 C s
# 140 -3.329712 9 H s 150 -3.307820 10 H s
# 11 -2.872849 1 C px 56 -2.260854 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.886024D-01
# MO Center= -8.2D-02, 1.5D-01, -2.2D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.569448 2 C s 151 -2.342019 10 H s
# 11 -2.313137 1 C px 42 2.239045 2 C pz
# 14 1.693865 1 C s 15 1.645452 1 C px
# 40 -1.501422 2 C px 13 1.488529 1 C pz
# 43 -1.357360 2 C s 68 -1.279601 3 C s
#
# Vector 58 Occ=0.000000D+00 E= 6.084180D-01
# MO Center= 8.0D-01, -4.6D-01, 6.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.250941 1 C s 43 -4.989394 2 C s
# 10 4.783653 1 C s 100 -4.367191 5 H s
# 90 3.658539 4 H s 73 3.402315 3 C px
# 69 2.915807 3 C px 46 -2.487782 2 C pz
# 17 2.340545 1 C pz 140 2.279459 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.287005D-01
# MO Center= 5.2D-01, -2.8D-01, 1.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.963847 2 C s 39 12.021965 2 C s
# 14 -11.925909 1 C s 68 -7.791162 3 C s
# 10 -3.402610 1 C s 150 -3.278953 10 H s
# 71 3.049903 3 C pz 44 -2.756097 2 C px
# 69 2.659888 3 C px 15 -2.524846 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.447826D-01
# MO Center= 1.3D-01, -1.2D-01, 1.4D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.447682 1 C s 43 -10.596763 2 C s
# 10 8.463928 1 C s 72 7.187691 3 C s
# 39 7.014930 2 C s 68 -6.878780 3 C s
# 40 3.705823 2 C px 110 -3.076926 6 H s
# 130 -3.073764 8 H s 70 -3.049134 3 C py
#
# Vector 61 Occ=0.000000D+00 E= 6.920472D-01
# MO Center= -4.5D-01, 2.1D-01, -1.2D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.399840 3 C s 43 14.392920 2 C s
# 14 11.562628 1 C s 10 -4.937368 1 C s
# 68 4.535385 3 C s 120 -3.430208 7 H s
# 130 -3.235246 8 H s 73 3.185227 3 C px
# 75 3.099929 3 C pz 11 -3.009445 1 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.339661D-01
# MO Center= -9.0D-03, 1.9D-01, -3.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.042407 2 C s 39 -15.492219 2 C s
# 14 -14.955885 1 C s 72 -13.343571 3 C s
# 10 10.364547 1 C s 35 4.347284 2 C s
# 40 3.891706 2 C px 68 3.511678 3 C s
# 15 -3.488877 1 C px 140 -3.041657 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.784360D-01
# MO Center= -9.3D-02, 6.1D-02, -2.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.875937 2 C s 39 -4.568528 2 C s
# 14 -3.990452 1 C s 72 -3.542109 3 C s
# 68 2.545938 3 C s 10 2.073247 1 C s
# 12 -1.966162 1 C py 41 1.665168 2 C py
# 69 1.637818 3 C px 99 -1.539406 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.849582D-01
# MO Center= -1.0D-01, 1.9D-01, 2.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.485171 2 C s 14 -5.788118 1 C s
# 39 -5.040482 2 C s 10 3.880056 1 C s
# 72 -2.257161 3 C s 42 -1.860370 2 C pz
# 13 1.744617 1 C pz 70 1.594842 3 C py
# 6 -1.342781 1 C s 69 1.289921 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.359710D-01
# MO Center= -4.0D-01, 2.5D-02, 3.6D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.403230 3 C s 43 3.237232 2 C s
# 72 -3.240561 3 C s 10 -1.680560 1 C s
# 42 -1.193055 2 C pz 40 -1.064613 2 C px
# 45 -0.972488 2 C py 13 0.927877 1 C pz
# 150 -0.886438 10 H s 39 -0.746427 2 C s
#
# Vector 66 Occ=0.000000D+00 E= 9.018738D-01
# MO Center= 1.4D-02, -2.6D-01, 2.8D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.999070 3 C s 43 -3.562228 2 C s
# 10 2.988049 1 C s 68 -2.631259 3 C s
# 70 1.783755 3 C py 89 1.665118 4 H s
# 69 1.414787 3 C px 41 -1.317720 2 C py
# 91 -1.108776 4 H s 6 -1.084400 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.222339D-01
# MO Center= 4.8D-01, -4.8D-01, 4.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.781426 3 C px 39 2.499428 2 C s
# 40 -2.370162 2 C px 72 -2.017571 3 C s
# 99 -2.024703 5 H s 101 1.705848 5 H s
# 10 -1.590724 1 C s 73 -1.572045 3 C px
# 70 1.525897 3 C py 43 1.420093 2 C s
#
# Vector 68 Occ=0.000000D+00 E= 9.358934D-01
# MO Center= 6.2D-02, -5.4D-02, -4.9D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.161175 2 C s 42 1.564104 2 C pz
# 10 -1.290303 1 C s 41 -1.232486 2 C py
# 71 1.136453 3 C pz 68 -1.027827 3 C s
# 13 -0.992065 1 C pz 109 -0.985851 6 H s
# 11 -0.971538 1 C px 119 0.874028 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.602570D-01
# MO Center= 5.9D-01, -4.8D-01, 5.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.142238 2 C s 72 -2.602887 3 C s
# 10 -1.346344 1 C s 71 -1.299681 3 C pz
# 39 1.241893 2 C s 40 -0.993419 2 C px
# 140 -0.985606 9 H s 25 -0.927382 1 C dxy
# 74 -0.924723 3 C py 11 -0.909956 1 C px
#
# Vector 70 Occ=0.000000D+00 E= 1.010403D+00
# MO Center= 2.2D-02, -1.1D-01, 3.5D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.963735 2 C s 14 3.047603 1 C s
# 41 -2.418327 2 C py 43 -2.281903 2 C s
# 12 1.985136 1 C py 10 -1.844872 1 C s
# 35 -1.623084 2 C s 56 -1.584305 2 C dyy
# 129 1.480299 8 H s 139 1.484074 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.045433D+00
# MO Center= -6.5D-02, 1.9D-01, -1.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.676452 3 C s 39 -4.335982 2 C s
# 41 2.317075 2 C py 69 -1.965677 3 C px
# 73 1.810706 3 C px 10 1.668046 1 C s
# 13 -1.642592 1 C pz 71 -1.629359 3 C pz
# 64 -1.585643 3 C s 101 -1.539145 5 H s
#
# Vector 72 Occ=0.000000D+00 E= 1.076212D+00
# MO Center= 3.4D-01, -7.1D-02, 4.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.603025 2 C s 10 -4.201311 1 C s
# 14 2.534170 1 C s 68 -1.974799 3 C s
# 41 1.507535 2 C py 6 1.489531 1 C s
# 35 -1.416480 2 C s 70 -1.384482 3 C py
# 140 -1.353810 9 H s 72 -1.248227 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.118625D+00
# MO Center= -4.2D-01, 1.7D-01, -2.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.292421 1 C s 43 -4.040755 2 C s
# 14 3.511316 1 C s 6 -2.732185 1 C s
# 29 -2.339232 1 C dzz 68 2.238607 3 C s
# 40 -2.090182 2 C px 27 -2.005056 1 C dyy
# 41 1.720312 2 C py 44 1.526524 2 C px
#
# Vector 74 Occ=0.000000D+00 E= 1.131422D+00
# MO Center= -5.4D-01, 1.7D-01, -2.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.047847 2 C s 42 5.068789 2 C pz
# 68 -4.854505 3 C s 13 -3.967824 1 C pz
# 72 2.530530 3 C s 70 -2.141931 3 C py
# 149 1.753816 10 H s 35 -1.738536 2 C s
# 119 1.739549 7 H s 12 -1.706684 1 C py
#
# Vector 75 Occ=0.000000D+00 E= 1.152284D+00
# MO Center= -1.2D-01, 1.2D-01, 3.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 3.035746 2 C pz 64 -2.631041 3 C s
# 12 2.605392 1 C py 39 2.609325 2 C s
# 41 -2.340169 2 C py 72 2.225934 3 C s
# 43 -2.211462 2 C s 82 -2.219044 3 C dxx
# 45 1.943185 2 C py 14 -1.674793 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.168851D+00
# MO Center= -3.4D-01, 3.0D-01, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.363941 3 C s 64 -2.094056 3 C s
# 72 -1.944311 3 C s 39 -1.794404 2 C s
# 82 -1.366585 3 C dxx 12 -1.305266 1 C py
# 85 -1.301546 3 C dyy 87 -1.272563 3 C dzz
# 120 1.246104 7 H s 10 -1.146057 1 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.194189D+00
# MO Center= -7.7D-02, -6.3D-02, -1.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.363320 2 C s 41 3.188325 2 C py
# 10 -2.701060 1 C s 72 -2.423433 3 C s
# 14 -1.954625 1 C s 139 -1.709628 9 H s
# 42 1.618552 2 C pz 29 1.511485 1 C dzz
# 11 -1.498228 1 C px 12 -1.351673 1 C py
#
# Vector 78 Occ=0.000000D+00 E= 1.208505D+00
# MO Center= -2.5D-01, 1.6D-01, -1.2D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.423009 3 C s 10 -4.547060 1 C s
# 64 -2.955381 3 C s 43 -2.235814 2 C s
# 6 2.126133 1 C s 85 -1.886415 3 C dyy
# 27 1.807436 1 C dyy 87 -1.800329 3 C dzz
# 82 -1.725719 3 C dxx 45 1.710236 2 C py
#
# Vector 79 Occ=0.000000D+00 E= 1.219238D+00
# MO Center= 1.2D-01, -2.8D-02, 8.2D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.450589 3 C s 14 3.123821 1 C s
# 43 -3.067897 2 C s 10 -2.511784 1 C s
# 71 -2.415173 3 C pz 149 1.927047 10 H s
# 85 -1.823985 3 C dyy 41 1.798815 2 C py
# 64 -1.800034 3 C s 39 -1.789866 2 C s
#
# Vector 80 Occ=0.000000D+00 E= 1.255652D+00
# MO Center= -3.9D-01, -4.0D-02, 1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.125558 1 C s 39 -4.604974 2 C s
# 11 4.159313 1 C px 43 -4.097994 2 C s
# 68 3.319730 3 C s 6 -2.741468 1 C s
# 27 -2.558310 1 C dyy 72 2.468376 3 C s
# 29 -2.196765 1 C dzz 71 -1.874826 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.284923D+00
# MO Center= 2.4D-01, -2.5D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.567765 2 C px 10 3.157855 1 C s
# 39 -3.123900 2 C s 43 -2.125549 2 C s
# 24 1.873181 1 C dxx 90 -1.741536 4 H s
# 11 1.663186 1 C px 100 1.651033 5 H s
# 73 -1.495142 3 C px 14 1.156494 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.305150D+00
# MO Center= -3.3D-01, 1.9D-02, -4.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.015143 3 C s 39 -8.548459 2 C s
# 72 -5.478831 3 C s 10 -4.041515 1 C s
# 71 -2.783601 3 C pz 69 -2.605407 3 C px
# 41 2.419863 2 C py 42 -2.289048 2 C pz
# 40 -2.212876 2 C px 13 -2.176352 1 C pz
#
# Vector 83 Occ=0.000000D+00 E= 1.333845D+00
# MO Center= -1.8D-01, 1.9D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.330843 2 C px 54 1.533862 2 C dxy
# 10 1.525564 1 C s 85 -1.415932 3 C dyy
# 44 -1.384340 2 C px 68 1.384767 3 C s
# 82 -1.318016 3 C dxx 58 1.231674 2 C dzz
# 120 -1.207537 7 H s 24 1.096384 1 C dxx
#
# Vector 84 Occ=0.000000D+00 E= 1.355074D+00
# MO Center= 2.5D-01, 1.7D-01, -2.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.485541 2 C s 43 -4.124044 2 C s
# 35 -3.154542 2 C s 40 -2.749693 2 C px
# 56 -2.389278 2 C dyy 53 -2.013599 2 C dxx
# 72 1.868323 3 C s 57 -1.779774 2 C dyz
# 58 -1.700781 2 C dzz 109 1.642175 6 H s
#
# Vector 85 Occ=0.000000D+00 E= 1.386366D+00
# MO Center= -3.4D-01, 1.6D-01, -5.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.280865 2 C s 99 2.422846 5 H s
# 82 -2.260572 3 C dxx 41 -2.149898 2 C py
# 64 -1.768968 3 C s 12 -1.747138 1 C py
# 14 -1.730428 1 C s 109 1.702217 6 H s
# 150 -1.684018 10 H s 24 -1.661321 1 C dxx
#
# Vector 86 Occ=0.000000D+00 E= 1.404330D+00
# MO Center= 2.1D-01, -1.0D-01, -2.9D-04, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.009373 1 C s 68 3.842283 3 C s
# 64 -2.973220 3 C s 87 -2.476823 3 C dzz
# 109 2.330761 6 H s 72 -2.250601 3 C s
# 29 -2.232161 1 C dzz 82 -2.235259 3 C dxx
# 6 -2.101352 1 C s 85 -2.109524 3 C dyy
#
# Vector 87 Occ=0.000000D+00 E= 1.419566D+00
# MO Center= 2.0D-01, 1.5D-01, 8.7D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.590054 2 C s 43 3.918279 2 C s
# 11 -2.568796 1 C px 14 -2.393468 1 C s
# 41 2.165165 2 C py 72 -2.112988 3 C s
# 140 -2.105738 9 H s 24 -1.980850 1 C dxx
# 100 1.963947 5 H s 69 -1.929947 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.453791D+00
# MO Center= -7.5D-01, 4.1D-02, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.147914 7 H s 10 3.998495 1 C s
# 29 -3.172468 1 C dzz 43 -2.327208 2 C s
# 39 -2.296715 2 C s 13 -2.227707 1 C pz
# 72 2.207002 3 C s 28 -2.160242 1 C dyz
# 6 -2.076017 1 C s 149 -2.056468 10 H s
#
# Vector 89 Occ=0.000000D+00 E= 1.455268D+00
# MO Center= 3.4D-01, 1.1D-01, 3.7D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.594625 2 C s 43 6.103054 2 C s
# 10 -5.074971 1 C s 27 2.654511 1 C dyy
# 6 2.511374 1 C s 72 -2.476698 3 C s
# 99 -2.168550 5 H s 100 -2.156377 5 H s
# 14 -2.012621 1 C s 150 -1.850051 10 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.464950D+00
# MO Center= -2.2D-02, 2.7D-01, -3.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.816832 2 C s 10 -6.554775 1 C s
# 43 4.077727 2 C s 68 -3.028419 3 C s
# 58 -2.648323 2 C dzz 72 -2.457039 3 C s
# 35 -2.267021 2 C s 83 -2.189310 3 C dxy
# 110 2.127435 6 H s 57 1.928642 2 C dyz
#
# Vector 91 Occ=0.000000D+00 E= 1.478165D+00
# MO Center= -1.6D-01, -9.9D-02, 6.9D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.329331 2 C s 10 -4.143398 1 C s
# 72 -4.150825 3 C s 129 -2.594866 8 H s
# 89 -2.479916 4 H s 27 2.288667 1 C dyy
# 28 2.280232 1 C dyz 90 -2.014678 4 H s
# 6 1.993002 1 C s 12 -1.715838 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.508943D+00
# MO Center= 4.6D-01, -3.8D-01, 4.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.734752 1 C s 39 -7.442227 2 C s
# 68 7.168115 3 C s 6 -4.179831 1 C s
# 56 3.699091 2 C dyy 27 -3.665066 1 C dyy
# 35 3.545916 2 C s 129 3.391020 8 H s
# 24 -2.715181 1 C dxx 53 2.368735 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.520319D+00
# MO Center= 1.3D-01, 2.0D-01, -2.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.479021 2 C s 14 -9.179550 1 C s
# 68 -6.597636 3 C s 39 4.713389 2 C s
# 10 3.538403 1 C s 6 -3.123789 1 C s
# 40 2.885087 2 C px 140 -2.581290 9 H s
# 15 -2.497232 1 C px 129 2.090359 8 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.555952D+00
# MO Center= -9.8D-02, 7.5D-02, -7.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.981551 2 C s 10 8.723943 1 C s
# 39 -8.058116 2 C s 72 -7.983931 3 C s
# 35 5.615395 2 C s 58 4.806169 2 C dzz
# 68 4.490107 3 C s 149 -4.287305 10 H s
# 53 3.767837 2 C dxx 89 3.208366 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.568436D+00
# MO Center= 1.6D-03, 1.4D-02, -2.4D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.834432 3 C s 10 -5.583605 1 C s
# 72 -5.488903 3 C s 43 5.190126 2 C s
# 14 -3.308150 1 C s 85 -2.584973 3 C dyy
# 119 2.200898 7 H s 57 2.163497 2 C dyz
# 110 1.677997 6 H s 28 -1.626665 1 C dyz
#
# Vector 96 Occ=0.000000D+00 E= 1.598352D+00
# MO Center= -4.8D-01, 8.8D-02, -2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.010520 1 C s 39 -4.581862 2 C s
# 43 4.377253 2 C s 139 -4.008241 9 H s
# 54 3.776629 2 C dxy 25 3.581796 1 C dxy
# 35 2.975807 2 C s 56 2.897713 2 C dyy
# 6 -2.285664 1 C s 27 -2.181968 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 1.632545D+00
# MO Center= -4.4D-01, 1.8D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.720810 2 C s 14 8.907377 1 C s
# 35 -5.653759 2 C s 43 -4.624269 2 C s
# 68 -4.381135 3 C s 56 -4.213875 2 C dyy
# 53 -4.142257 2 C dxx 58 -4.044281 2 C dzz
# 6 3.910484 1 C s 11 -2.805166 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 1.696920D+00
# MO Center= -1.1D-01, -3.3D-01, 1.9D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.488662 2 C s 72 -5.195249 3 C s
# 99 4.949108 5 H s 82 -4.425805 3 C dxx
# 68 4.039015 3 C s 64 -3.472643 3 C s
# 139 -3.001221 9 H s 56 2.964588 2 C dyy
# 109 -2.802447 6 H s 10 -2.661336 1 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.741882D+00
# MO Center= 2.1D-01, 1.3D-01, -9.7D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.682845 2 C s 72 -4.383345 3 C s
# 55 -4.300644 2 C dxz 89 -3.830337 4 H s
# 26 -3.479943 1 C dxz 68 3.467379 3 C s
# 83 2.888844 3 C dxy 42 -2.731263 2 C pz
# 85 2.310132 3 C dyy 64 2.192006 3 C s
#
# Vector 100 Occ=0.000000D+00 E= 2.588943D+00
# MO Center= -7.6D-01, 2.2D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.668954 8 H s 119 2.547954 7 H s
# 139 -2.095634 9 H s 149 1.877108 10 H s
# 12 -1.722814 1 C py 41 1.684832 2 C py
# 13 -1.342343 1 C pz 16 1.187461 1 C py
# 42 1.154734 2 C pz 45 -1.007911 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.659535D+00
# MO Center= -4.0D-01, 2.7D-01, -1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.533081 2 C s 72 -5.049713 3 C s
# 39 -4.206374 2 C s 109 -3.174081 6 H s
# 14 -2.521130 1 C s 99 -2.473515 5 H s
# 139 1.463843 9 H s 74 -1.372754 3 C py
# 13 -1.267188 1 C pz 68 1.235107 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 2.719549D+00
# MO Center= 7.4D-01, -6.0D-01, 4.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.358315 4 H s 72 3.132221 3 C s
# 43 -2.482338 2 C s 99 2.150231 5 H s
# 64 -2.024626 3 C s 149 -1.723040 10 H s
# 70 1.349571 3 C py 82 -1.222100 3 C dxx
# 85 -1.215022 3 C dyy 39 -1.169116 2 C s
#
# Vector 103 Occ=0.000000D+00 E= 2.764759D+00
# MO Center= 2.9D-01, -1.6D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.430193 1 C s 39 2.831191 2 C s
# 43 -2.796246 2 C s 10 -2.462493 1 C s
# 109 2.234628 6 H s 149 -1.799354 10 H s
# 99 -1.743971 5 H s 119 1.434385 7 H s
# 89 -1.171985 4 H s 64 1.069767 3 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.814380D+00
# MO Center= 4.1D-01, -2.7D-01, 3.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.523458 2 C s 14 -3.266826 1 C s
# 89 -3.279150 4 H s 139 3.230085 9 H s
# 72 -2.025916 3 C s 129 -1.937461 8 H s
# 99 1.828052 5 H s 109 -1.825082 6 H s
# 69 -1.608704 3 C px 73 1.510280 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.868308D+00
# MO Center= 2.5D-01, 7.5D-02, 7.7D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 2.383371 5 H s 139 -2.381721 9 H s
# 41 1.801046 2 C py 109 -1.795347 6 H s
# 69 -1.739827 3 C px 129 1.584862 8 H s
# 73 1.284878 3 C px 141 1.276048 9 H s
# 149 1.274966 10 H s 45 -1.217079 2 C py
#
# Vector 106 Occ=0.000000D+00 E= 2.882612D+00
# MO Center= 9.8D-02, 2.9D-01, -6.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.727429 10 H s 43 3.005589 2 C s
# 39 -2.595777 2 C s 139 2.566302 9 H s
# 119 -1.952732 7 H s 109 1.265599 6 H s
# 148 -1.236297 10 H s 35 -1.199694 2 C s
# 13 1.135138 1 C pz 151 -1.085800 10 H s
#
# Vector 107 Occ=0.000000D+00 E= 2.928981D+00
# MO Center= -5.7D-02, -4.8D-02, 2.6D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.562390 1 C s 43 -3.658713 2 C s
# 99 3.237870 5 H s 119 2.934896 7 H s
# 129 2.549662 8 H s 64 -2.375579 3 C s
# 10 -1.877031 1 C s 35 1.723562 2 C s
# 53 1.660308 2 C dxx 6 -1.520549 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.002189D+00
# MO Center= -6.8D-02, -9.6D-02, 4.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.326166 8 H s 89 2.117539 4 H s
# 119 -1.894661 7 H s 10 1.642235 1 C s
# 14 -1.351267 1 C s 6 1.309288 1 C s
# 64 -1.166704 3 C s 109 -1.033193 6 H s
# 86 1.027195 3 C dyz 24 1.022054 1 C dxx
#
# Vector 109 Occ=0.000000D+00 E= 3.089789D+00
# MO Center= 9.5D-02, 6.0D-02, -2.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.757973 2 C s 72 -2.533412 3 C s
# 109 -2.238602 6 H s 14 -1.847211 1 C s
# 99 -1.685104 5 H s 89 -1.472563 4 H s
# 68 0.989926 3 C s 86 -0.990127 3 C dyz
# 64 0.881667 3 C s 13 -0.795044 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.191328D+00
# MO Center= -7.1D-01, 1.7D-01, -5.6D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.012456 7 H s 13 -1.291877 1 C pz
# 39 -1.177183 2 C s 129 -1.135646 8 H s
# 26 1.078745 1 C dxz 149 1.017672 10 H s
# 109 -1.010274 6 H s 28 -0.881946 1 C dyz
# 41 0.870092 2 C py 72 -0.794552 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.218559D+00
# MO Center= -4.6D-01, -2.0D-02, -6.4D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -1.426618 3 C s 43 1.407200 2 C s
# 129 1.384322 8 H s 109 -1.342165 6 H s
# 39 -1.279680 2 C s 25 -1.252586 1 C dxy
# 12 0.934252 1 C py 19 0.928536 1 C dxy
# 10 0.693465 1 C s 16 -0.654270 1 C py
#
# Vector 112 Occ=0.000000D+00 E= 3.254955D+00
# MO Center= 4.6D-01, -4.7D-02, -2.8D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.257274 4 H s 139 1.846651 9 H s
# 39 -1.273614 2 C s 149 -1.248807 10 H s
# 129 1.223089 8 H s 42 -1.043437 2 C pz
# 70 0.985670 3 C py 83 -0.919828 3 C dxy
# 41 -0.914553 2 C py 66 0.749659 3 C py
#
# Vector 113 Occ=0.000000D+00 E= 3.298079D+00
# MO Center= 4.9D-01, -2.5D-01, 3.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.530686 1 C s 119 -1.334449 7 H s
# 84 1.191750 3 C dxz 43 -1.162369 2 C s
# 39 -1.154537 2 C s 78 -1.000609 3 C dxz
# 14 0.945039 1 C s 149 -0.885029 10 H s
# 40 0.850946 2 C px 53 0.816950 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.314229D+00
# MO Center= 5.6D-01, -3.8D-01, 2.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.162152 1 C s 68 -1.808380 3 C s
# 72 1.526888 3 C s 64 1.403900 3 C s
# 40 1.061077 2 C px 43 -1.025455 2 C s
# 77 1.025429 3 C dxy 83 -1.028313 3 C dxy
# 6 -1.018430 1 C s 82 0.981621 3 C dxx
#
# Vector 115 Occ=0.000000D+00 E= 3.377393D+00
# MO Center= 5.2D-01, -3.4D-01, 4.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.181882 1 C s 149 -1.421323 10 H s
# 42 -1.219862 2 C pz 41 -1.101239 2 C py
# 40 0.993614 2 C px 39 -0.912040 2 C s
# 129 -0.868467 8 H s 11 0.844344 1 C px
# 85 0.829022 3 C dyy 100 -0.804369 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.415849D+00
# MO Center= 3.3D-01, -2.4D-01, 3.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.243708 3 C s 39 -3.115404 2 C s
# 42 -2.282114 2 C pz 72 -2.226970 3 C s
# 149 -1.418903 10 H s 6 1.323146 1 C s
# 10 -1.324382 1 C s 43 1.225235 2 C s
# 38 -1.105076 2 C pz 84 1.098409 3 C dxz
#
# Vector 117 Occ=0.000000D+00 E= 3.448818D+00
# MO Center= -4.8D-01, 2.4D-01, -3.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.236783 2 C s 10 -5.558677 1 C s
# 11 -3.700886 1 C px 40 -3.401723 2 C px
# 7 -1.782534 1 C px 53 1.633008 2 C dxx
# 24 -1.526342 1 C dxx 36 -1.497332 2 C px
# 72 -1.426968 3 C s 44 1.307405 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.477684D+00
# MO Center= -3.1D-01, -3.7D-02, -1.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.748183 5 H s 25 1.441526 1 C dxy
# 65 -1.436618 3 C px 41 -1.239956 2 C py
# 139 1.120161 9 H s 105 -0.955779 5 H px
# 8 -0.938366 1 C py 64 -0.934297 3 C s
# 82 -0.875447 3 C dxx 83 -0.863244 3 C dxy
#
# Vector 119 Occ=0.000000D+00 E= 3.486620D+00
# MO Center= 2.7D-01, -1.4D-01, 1.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.403383 3 C s 39 -2.742175 2 C s
# 129 -2.254308 8 H s 41 1.934546 2 C py
# 6 1.660903 1 C s 71 -1.637534 3 C pz
# 66 1.575490 3 C py 57 1.551227 2 C dyz
# 38 -1.480767 2 C pz 42 -1.470896 2 C pz
#
# Vector 120 Occ=0.000000D+00 E= 3.549837D+00
# MO Center= -6.7D-01, 2.3D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.771995 3 C s 43 -2.101622 2 C s
# 13 -1.743246 1 C pz 42 1.735507 2 C pz
# 99 1.536973 5 H s 26 -1.505083 1 C dxz
# 139 1.320333 9 H s 28 -1.294103 1 C dyz
# 64 -1.256278 3 C s 40 1.193987 2 C px
#
# Vector 121 Occ=0.000000D+00 E= 3.560251D+00
# MO Center= -5.8D-01, 2.2D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.317934 7 H s 9 -2.102472 1 C pz
# 129 -1.786641 8 H s 8 -1.579496 1 C py
# 72 1.529171 3 C s 57 -1.485891 2 C dyz
# 41 -1.333975 2 C py 13 -1.302534 1 C pz
# 89 1.242559 4 H s 127 -1.132588 7 H pz
#
# Vector 122 Occ=0.000000D+00 E= 3.575229D+00
# MO Center= -2.1D-02, 1.6D-01, -2.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.685070 9 H s 41 -2.349092 2 C py
# 37 -2.053989 2 C py 149 -2.034475 10 H s
# 119 -1.432330 7 H s 129 1.386706 8 H s
# 12 1.344874 1 C py 89 1.315650 4 H s
# 72 1.309060 3 C s 43 -1.267956 2 C s
#
# Vector 123 Occ=0.000000D+00 E= 3.633938D+00
# MO Center= -3.2D-01, 2.2D-01, -2.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.929914 2 C dxy 109 -2.685283 6 H s
# 28 -2.088905 1 C dyz 139 -1.670450 9 H s
# 9 -1.515445 1 C pz 12 1.324926 1 C py
# 25 1.315838 1 C dxy 13 -1.293812 1 C pz
# 6 1.264647 1 C s 35 1.205592 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.643814D+00
# MO Center= -4.3D-02, 1.4D-01, -2.6D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.934642 7 H s 139 2.583624 9 H s
# 56 -2.167315 2 C dyy 29 -1.969869 1 C dzz
# 6 -1.879059 1 C s 26 1.648201 1 C dxz
# 9 -1.470911 1 C pz 37 -1.222149 2 C py
# 35 -1.212048 2 C s 127 -1.071003 7 H pz
#
# Vector 125 Occ=0.000000D+00 E= 3.647159D+00
# MO Center= 1.1D-01, 1.5D-01, -1.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.872211 2 C s 68 -2.571867 3 C s
# 129 -2.584546 8 H s 149 -2.465616 10 H s
# 6 2.399565 1 C s 40 2.314471 2 C px
# 58 2.102874 2 C dzz 14 -2.005226 1 C s
# 43 2.008451 2 C s 27 1.950087 1 C dyy
#
# Vector 126 Occ=0.000000D+00 E= 3.673039D+00
# MO Center= -4.1D-01, 2.1D-01, -2.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.348516 6 H s 129 -2.537622 8 H s
# 8 -2.258252 1 C py 28 2.064026 1 C dyz
# 25 1.874475 1 C dxy 12 -1.554080 1 C py
# 89 -1.532480 4 H s 9 1.522975 1 C pz
# 26 -1.381238 1 C dxz 56 -1.360615 2 C dyy
#
# Vector 127 Occ=0.000000D+00 E= 3.760700D+00
# MO Center= -6.8D-02, -3.2D-02, 1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 3.620119 5 H s 43 -3.260557 2 C s
# 82 -2.952237 3 C dxx 64 -2.707727 3 C s
# 72 2.279673 3 C s 57 -2.173610 2 C dyz
# 89 2.050318 4 H s 119 -1.850432 7 H s
# 149 1.836192 10 H s 83 -1.529520 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.802467D+00
# MO Center= 2.9D-01, 4.1D-02, 9.0D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.966610 2 C dxz 89 2.977669 4 H s
# 85 -2.233717 3 C dyy 149 2.098803 10 H s
# 83 -2.006445 3 C dxy 84 1.662688 3 C dxz
# 64 -1.464874 3 C s 66 1.414547 3 C py
# 65 1.393416 3 C px 109 1.370610 6 H s
#
# Vector 129 Occ=0.000000D+00 E= 3.824886D+00
# MO Center= -1.1D+00, 1.3D-01, -1.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.839717 2 C s 99 -2.083917 5 H s
# 72 -2.062367 3 C s 82 1.480512 3 C dxx
# 64 1.092797 3 C s 65 1.018900 3 C px
# 14 -0.948471 1 C s 84 0.898175 3 C dxz
# 57 0.843128 2 C dyz 83 0.754825 3 C dxy
#
# Vector 130 Occ=0.000000D+00 E= 3.884313D+00
# MO Center= -2.3D-03, 2.0D-01, -3.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.883510 2 C s 14 -5.500831 1 C s
# 72 -2.278138 3 C s 11 1.576380 1 C px
# 140 -1.340496 9 H s 7 1.319728 1 C px
# 15 -1.313272 1 C px 40 1.293414 2 C px
# 36 1.155675 2 C px 150 -1.149495 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.940810D+00
# MO Center= 4.1D-01, 8.5D-02, -1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.894244 5 H s 149 0.893713 10 H s
# 37 0.881047 2 C py 139 -0.763768 9 H s
# 55 0.651641 2 C dxz 58 -0.653529 2 C dzz
# 39 0.643001 2 C s 26 0.637259 1 C dxz
# 156 0.639954 10 H py 65 -0.633064 3 C px
#
# Vector 132 Occ=0.000000D+00 E= 3.949021D+00
# MO Center= 4.7D-01, -4.8D-01, 3.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.366607 2 C s 139 -1.178996 9 H s
# 72 -1.113025 3 C s 14 -1.083624 1 C s
# 99 0.979917 5 H s 82 -0.782202 3 C dxx
# 84 -0.754998 3 C dxz 109 -0.752424 6 H s
# 65 -0.733871 3 C px 41 0.724054 2 C py
#
# Vector 133 Occ=0.000000D+00 E= 3.983672D+00
# MO Center= 6.9D-01, -1.9D-01, 2.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.837708 2 C s 26 -0.673868 1 C dxz
# 119 0.654515 7 H s 8 -0.636790 1 C py
# 103 -0.636852 5 H py 109 0.578074 6 H s
# 106 0.571279 5 H py 68 0.510525 3 C s
# 72 -0.506129 3 C s 13 -0.496953 1 C pz
#
# Vector 134 Occ=0.000000D+00 E= 3.993074D+00
# MO Center= 8.8D-01, -9.0D-01, 8.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.197641 1 C s 43 -1.591932 2 C s
# 94 0.790590 4 H pz 97 -0.707699 4 H pz
# 78 0.700728 3 C dxz 84 -0.697794 3 C dxz
# 104 -0.590624 5 H pz 86 -0.562225 3 C dyz
# 107 0.555454 5 H pz 44 0.526910 2 C px
#
# Vector 135 Occ=0.000000D+00 E= 4.005064D+00
# MO Center= 3.6D-01, 2.1D-01, -1.2D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.869249 2 C s 83 -1.145457 3 C dxy
# 89 1.093254 4 H s 99 0.881187 5 H s
# 64 -0.761038 3 C s 35 -0.741395 2 C s
# 58 -0.736762 2 C dzz 57 -0.668045 2 C dyz
# 14 0.644864 1 C s 85 -0.645600 3 C dyy
#
# Vector 136 Occ=0.000000D+00 E= 4.050887D+00
# MO Center= -4.0D-01, 1.6D-01, -3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.092101 1 C s 55 -1.025003 2 C dxz
# 43 -0.967192 2 C s 99 0.852829 5 H s
# 109 -0.828960 6 H s 84 -0.756883 3 C dxz
# 139 0.702396 9 H s 68 -0.653520 3 C s
# 44 0.626095 2 C px 112 -0.621541 6 H px
#
# Vector 137 Occ=0.000000D+00 E= 4.066708D+00
# MO Center= -5.2D-01, 2.4D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.072303 1 C s 41 0.890082 2 C py
# 140 -0.759972 9 H s 145 0.725578 9 H px
# 150 0.715793 10 H s 45 0.651301 2 C py
# 42 0.634969 2 C pz 135 0.624979 8 H px
# 132 -0.612674 8 H px 120 -0.599132 7 H s
#
# Vector 138 Occ=0.000000D+00 E= 4.117994D+00
# MO Center= 3.1D-01, -3.5D-02, 4.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.164237 2 C s 68 -2.150586 3 C s
# 35 -1.245047 2 C s 43 -1.116498 2 C s
# 70 -1.031919 3 C py 71 1.013135 3 C pz
# 72 0.996460 3 C s 42 0.977250 2 C pz
# 64 0.879660 3 C s 12 -0.785008 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.137183D+00
# MO Center= -6.8D-01, 1.8D-01, -1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.534149 1 C s 40 -0.892612 2 C px
# 72 -0.836489 3 C s 11 -0.792556 1 C px
# 28 -0.786715 1 C dyz 99 0.721611 5 H s
# 70 0.705111 3 C py 109 -0.663584 6 H s
# 89 0.595916 4 H s 13 0.571663 1 C pz
#
# Vector 140 Occ=0.000000D+00 E= 4.145363D+00
# MO Center= -1.1D+00, 1.5D-01, -5.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.140234 1 C pz 41 -1.120278 2 C py
# 72 0.846413 3 C s 68 -0.822730 3 C s
# 14 -0.798575 1 C s 137 -0.702112 8 H pz
# 116 -0.690229 6 H py 139 0.688976 9 H s
# 43 -0.669325 2 C s 134 0.660481 8 H pz
#
# Vector 141 Occ=0.000000D+00 E= 4.172915D+00
# MO Center= 9.7D-02, 1.7D-01, -2.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.619920 2 C s 72 -1.612885 3 C s
# 39 1.561577 2 C s 14 1.486878 1 C s
# 42 -1.213950 2 C pz 89 0.973506 4 H s
# 83 -0.912718 3 C dxy 109 -0.879692 6 H s
# 11 -0.840925 1 C px 41 0.775236 2 C py
#
# Vector 142 Occ=0.000000D+00 E= 4.213428D+00
# MO Center= -8.0D-03, 1.3D-01, -4.7D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.544506 2 C s 10 -1.804483 1 C s
# 68 -1.723325 3 C s 69 1.013619 3 C px
# 40 -0.938425 2 C px 41 -0.932352 2 C py
# 35 -0.883262 2 C s 12 0.873486 1 C py
# 71 0.830844 3 C pz 42 0.807962 2 C pz
#
# Vector 143 Occ=0.000000D+00 E= 4.241035D+00
# MO Center= -3.2D-02, 2.6D-01, -3.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.824562 2 C s 68 -2.349010 3 C s
# 14 1.494002 1 C s 43 1.372018 2 C s
# 11 -0.983262 1 C px 42 0.923750 2 C pz
# 99 0.915711 5 H s 130 -0.833703 8 H s
# 120 -0.766384 7 H s 29 0.750427 1 C dzz
#
# Vector 144 Occ=0.000000D+00 E= 4.333854D+00
# MO Center= -8.3D-01, 2.1D-01, -2.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.984050 1 C s 99 1.428425 5 H s
# 43 1.338727 2 C s 82 -1.255874 3 C dxx
# 129 -1.219825 8 H s 119 -1.185954 7 H s
# 14 1.179969 1 C s 40 -1.151631 2 C px
# 7 -1.079984 1 C px 11 1.046128 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.531014D+00
# MO Center= 2.6D-01, -1.4D-01, 1.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.580458 2 C s 72 -2.276137 3 C s
# 68 2.032702 3 C s 14 1.527807 1 C s
# 89 -1.255041 4 H s 99 -1.247404 5 H s
# 83 0.994601 3 C dxy 39 -0.934553 2 C s
# 150 -0.937279 10 H s 140 -0.845469 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.817341D+00
# MO Center= -4.7D-02, -8.0D-02, 2.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.131787 2 C s 14 -1.888107 1 C s
# 36 -1.547861 2 C px 7 -1.325444 1 C px
# 39 -1.220726 2 C s 24 -0.921136 1 C dxx
# 68 0.911330 3 C s 6 -0.877701 1 C s
# 53 0.800207 2 C dxx 40 -0.707683 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.931065D+00
# MO Center= 5.1D-01, -9.1D-02, -1.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.804330 2 C s 72 -2.397955 3 C s
# 14 -2.215983 1 C s 35 1.365887 2 C s
# 64 -1.134782 3 C s 38 1.119300 2 C pz
# 58 1.097503 2 C dzz 10 1.063986 1 C s
# 39 -0.988034 2 C s 82 -0.974789 3 C dxx
#
# Vector 148 Occ=0.000000D+00 E= 5.027199D+00
# MO Center= 1.0D+00, -7.6D-01, 8.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.105583 5 H s 65 1.074727 3 C px
# 90 -0.986123 4 H s 102 0.883615 5 H px
# 73 -0.856731 3 C px 66 0.761688 3 C py
# 93 0.747832 4 H py 78 0.690250 3 C dxz
# 89 0.618167 4 H s 79 -0.600212 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.064332D+00
# MO Center= -3.4D-01, 2.6D-01, -4.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 1.217601 9 H s 37 -1.148609 2 C py
# 8 -1.059255 1 C py 149 -0.955072 10 H s
# 129 -0.879353 8 H s 54 -0.781599 2 C dxy
# 143 -0.708164 9 H py 19 0.686287 1 C dxy
# 133 -0.677397 8 H py 45 0.568552 2 C py
#
# Vector 150 Occ=0.000000D+00 E= 5.102726D+00
# MO Center= -1.2D+00, 6.2D-01, -2.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.314131 2 C s 72 -2.380312 3 C s
# 9 -1.432654 1 C pz 39 -1.167472 2 C s
# 22 -1.115149 1 C dyz 55 -1.082007 2 C dxz
# 109 -1.009635 6 H s 20 0.915609 1 C dxz
# 119 0.783995 7 H s 14 -0.762253 1 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.115601D+00
# MO Center= -4.0D-01, 2.1D-01, -3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.999020 1 C py 43 0.956172 2 C s
# 19 -0.701795 1 C dxy 37 -0.646092 2 C py
# 133 0.644548 8 H py 140 -0.621938 9 H s
# 143 -0.610229 9 H py 54 0.601891 2 C dxy
# 48 -0.562965 2 C dxy 38 -0.539167 2 C pz
#
# Vector 152 Occ=0.000000D+00 E= 8.750504D+00
# MO Center= 7.6D-01, -3.9D-01, 4.6D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.120200 3 C s 68 4.961725 3 C s
# 39 3.571226 2 C s 35 2.977238 2 C s
# 76 -2.786687 3 C dxx 79 -2.796131 3 C dyy
# 81 -2.789303 3 C dzz 10 -2.162911 1 C s
# 82 -2.030154 3 C dxx 87 -2.014891 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.824665D+00
# MO Center= -1.1D+00, 3.0D-01, -3.0D-01, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.839092 1 C s 6 6.450006 1 C s
# 18 -3.102389 1 C dxx 21 -3.109703 1 C dyy
# 23 -3.108584 1 C dzz 29 -2.453123 1 C dzz
# 24 -2.424883 1 C dxx 27 -2.423750 1 C dyy
# 35 1.809744 2 C s 2 -1.763864 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.846326D+00
# MO Center= 4.6D-01, 6.5D-02, -9.0D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.736367 2 C s 35 5.149066 2 C s
# 68 -4.510566 3 C s 64 -2.804326 3 C s
# 50 -2.726518 2 C dyy 52 -2.718773 2 C dzz
# 47 -2.702120 2 C dxx 56 -2.452700 2 C dyy
# 10 -2.428248 1 C s 53 -2.400890 2 C dxx
#
# Vector 155 Occ=0.000000D+00 E= 3.473724D+01
# MO Center= 8.8D-01, -5.1D-01, 6.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.907345 3 C s 64 5.800977 3 C s
# 60 -4.205088 3 C s 81 -2.566063 3 C dzz
# 79 -2.546632 3 C dyy 39 2.528978 2 C s
# 76 -2.535123 3 C dxx 87 -2.450554 3 C dzz
# 59 2.382497 3 C s 72 -2.342571 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509583D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.006783 1 C s 6 5.626107 1 C s
# 2 -4.279545 1 C s 24 -2.640135 1 C dxx
# 18 -2.620975 1 C dxx 21 -2.603601 1 C dyy
# 23 -2.600022 1 C dzz 29 -2.531839 1 C dzz
# 27 -2.485165 1 C dyy 1 2.410441 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.542351D+01
# MO Center= 2.7D-01, 2.1D-01, -2.6D-01, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.841227 2 C s 35 4.678226 2 C s
# 10 -4.307862 1 C s 31 -4.143363 2 C s
# 68 -3.914271 3 C s 53 -2.927780 2 C dxx
# 56 -2.914874 2 C dyy 58 -2.826737 2 C dzz
# 50 -2.538092 2 C dyy 52 -2.537888 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017668D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565180 2 C s 31 0.452987 2 C s
# 39 0.072150 2 C s 35 0.029102 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016399D+01
# MO Center= 9.6D-01, -6.0D-01, 7.2D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565380 3 C s 60 0.453701 3 C s
# 68 0.054409 3 C s 64 0.031542 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016189D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565153 1 C s 2 0.453136 1 C s
# 10 0.063306 1 C s 6 0.032246 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.794832D-01
# MO Center= -5.7D-02, 1.5D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349631 2 C s 6 0.273478 1 C s
# 64 0.190305 3 C s 31 -0.128781 2 C s
# 39 0.118086 2 C s 2 -0.100212 1 C s
# 10 0.091816 1 C s 30 -0.086319 2 C s
# 68 0.076593 3 C s 60 -0.070356 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.630972D-01
# MO Center= -2.3D-01, -2.6D-02, 5.0D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.328559 1 C s 64 -0.291953 3 C s
# 10 0.145014 1 C s 68 -0.130886 3 C s
# 2 -0.119840 1 C s 35 -0.116897 2 C s
# 60 0.106429 3 C s 36 -0.094916 2 C px
# 109 0.086933 6 H s 1 -0.079898 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.717408D-01
# MO Center= 4.4D-01, -2.0D-01, 1.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.279137 3 C s 35 0.267370 2 C s
# 68 -0.140700 3 C s 6 -0.132060 1 C s
# 89 -0.120661 4 H s 39 0.105201 2 C s
# 60 0.099605 3 C s 139 0.098374 9 H s
# 88 -0.097573 4 H s 149 0.094242 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.574405D-01
# MO Center= 1.6D-01, 9.1D-02, -6.9D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.172772 2 C py 8 0.142908 1 C py
# 139 0.138028 9 H s 99 0.134745 5 H s
# 33 0.122265 2 C py 65 0.117622 3 C px
# 4 0.103011 1 C py 89 -0.099718 4 H s
# 41 0.096618 2 C py 138 0.097038 9 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.382825D-01
# MO Center= -2.0D-01, 1.7D-01, -1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.190507 1 C pz 38 0.181720 2 C pz
# 109 -0.144162 6 H s 5 0.137301 1 C pz
# 99 -0.132090 5 H s 65 -0.128546 3 C px
# 34 0.124556 2 C pz 149 -0.122776 10 H s
# 119 0.113703 7 H s 13 0.112263 1 C pz
#
# Vector 9 Occ=1.000000D+00 E=-4.067260D-01
# MO Center= -1.1D-01, -3.6D-01, 1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.196027 4 H s 66 -0.163026 3 C py
# 129 -0.157284 8 H s 8 0.155610 1 C py
# 36 -0.131772 2 C px 88 0.129372 4 H s
# 62 -0.122312 3 C py 7 0.117034 1 C px
# 4 0.110983 1 C py 128 -0.111080 8 H s
#
# Vector 10 Occ=1.000000D+00 E=-3.611934D-01
# MO Center= -3.2D-01, 1.6D-01, -1.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.191827 2 C px 7 0.184362 1 C px
# 119 -0.154592 7 H s 8 -0.137154 1 C py
# 32 -0.128383 2 C px 149 -0.127644 10 H s
# 3 0.125169 1 C px 40 -0.123566 2 C px
# 11 0.116985 1 C px 118 -0.112893 7 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.501479D-01
# MO Center= -2.6D-01, 1.8D-01, -1.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.185714 2 C pz 109 -0.181114 6 H s
# 9 0.172888 1 C pz 108 -0.128420 6 H s
# 42 -0.126830 2 C pz 5 0.124737 1 C pz
# 34 -0.124859 2 C pz 13 0.123566 1 C pz
# 67 0.121152 3 C pz 66 -0.118980 3 C py
#
# Vector 12 Occ=1.000000D+00 E=-3.439869D-01
# MO Center= 2.2D-02, 1.1D-01, -5.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.192725 9 H s 37 0.160860 2 C py
# 129 0.146741 8 H s 7 -0.140074 1 C px
# 36 0.137387 2 C px 138 0.136462 9 H s
# 89 0.118289 4 H s 99 -0.118401 5 H s
# 33 0.114175 2 C py 140 0.112389 9 H s
#
# Vector 13 Occ=0.000000D+00 E=-6.220819D-02
# MO Center= 8.4D-01, -5.1D-01, 7.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.287762 3 C pz 75 -0.284851 3 C pz
# 14 0.282270 1 C s 150 -0.238376 10 H s
# 67 -0.232145 3 C pz 70 -0.213586 3 C py
# 74 -0.205215 3 C py 69 0.171659 3 C px
# 151 -0.168790 10 H s 63 -0.163103 3 C pz
#
# Vector 14 Occ=0.000000D+00 E=-4.708583D-03
# MO Center= -7.7D-02, 2.0D-01, -5.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.395190 1 C s 43 1.075983 2 C s
# 151 -1.065527 10 H s 72 1.038423 3 C s
# 111 -0.960857 6 H s 101 -0.939404 5 H s
# 131 -0.816628 8 H s 121 -0.769561 7 H s
# 141 -0.751958 9 H s 44 0.464216 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.534629D-02
# MO Center= 2.1D-02, 1.9D-01, -3.7D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.285507 2 C s 14 5.256069 1 C s
# 101 2.123638 5 H s 131 -1.713064 8 H s
# 111 -1.266841 6 H s 141 1.234196 9 H s
# 73 -1.210949 3 C px 151 1.042208 10 H s
# 121 -0.825683 7 H s 44 0.713657 2 C px
#
# Vector 16 Occ=0.000000D+00 E= 1.754022D-02
# MO Center= 4.0D-01, -6.2D-01, 4.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.718833 2 C s 72 -3.247572 3 C s
# 91 2.133674 4 H s 111 -1.635964 6 H s
# 141 -1.616850 9 H s 101 1.460272 5 H s
# 14 -0.917231 1 C s 15 -0.551472 1 C px
# 17 -0.515596 1 C pz 131 0.500657 8 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.381983D-02
# MO Center= -5.7D-02, 4.0D-01, -5.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -3.305045 10 H s 43 3.206272 2 C s
# 14 -2.449537 1 C s 121 1.984963 7 H s
# 141 1.893133 9 H s 45 -1.273654 2 C py
# 72 -1.204750 3 C s 46 -0.869312 2 C pz
# 101 0.756427 5 H s 131 -0.623099 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.416997D-02
# MO Center= -8.3D-02, 4.2D-01, -1.2D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.237498 2 C s 72 -5.720614 3 C s
# 14 -4.244557 1 C s 111 3.556030 6 H s
# 101 3.495411 5 H s 141 -2.973070 9 H s
# 74 -1.852847 3 C py 91 -1.846666 4 H s
# 46 1.356523 2 C pz 15 -1.038670 1 C px
#
# Vector 19 Occ=0.000000D+00 E= 5.166917D-02
# MO Center= -3.3D-01, -5.0D-01, 2.6D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.969294 4 H s 101 -3.898253 5 H s
# 111 3.586739 6 H s 121 -2.942297 7 H s
# 73 2.836515 3 C px 72 -2.483509 3 C s
# 141 2.345466 9 H s 17 2.262232 1 C pz
# 131 -2.077378 8 H s 151 -2.053638 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.597533D-02
# MO Center= -8.5D-01, -2.8D-01, 1.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.364653 8 H s 121 -3.768513 7 H s
# 151 -2.984724 10 H s 141 2.740868 9 H s
# 16 1.590370 1 C py 46 -1.461688 2 C pz
# 72 1.277492 3 C s 45 -1.224542 2 C py
# 43 -1.131473 2 C s 17 0.972812 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.634044D-02
# MO Center= -4.6D-02, 1.3D-01, -1.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.131210 2 C s 72 -7.537843 3 C s
# 14 -4.760537 1 C s 46 3.473556 2 C pz
# 45 -3.072647 2 C py 44 -1.945565 2 C px
# 73 1.645001 3 C px 75 1.576348 3 C pz
# 17 -1.423326 1 C pz 16 1.353526 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.489558D-02
# MO Center= -6.2D-01, 3.1D-02, -1.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.776191 2 C s 14 -7.154025 1 C s
# 72 -5.248487 3 C s 15 -4.101635 1 C px
# 141 2.446184 9 H s 44 -2.430831 2 C px
# 121 -1.938114 7 H s 46 1.892415 2 C pz
# 45 -1.764495 2 C py 73 1.661325 3 C px
#
# Vector 23 Occ=0.000000D+00 E= 1.017068D-01
# MO Center= 5.8D-01, -2.1D-01, 1.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.601225 2 C s 14 -8.691393 1 C s
# 72 -6.888356 3 C s 75 3.251511 3 C pz
# 15 -2.316000 1 C px 141 1.796075 9 H s
# 74 -1.777199 3 C py 46 1.754423 2 C pz
# 151 1.630925 10 H s 73 1.448816 3 C px
#
# Vector 24 Occ=0.000000D+00 E= 1.084107D-01
# MO Center= 2.5D-01, 6.9D-01, -2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.912431 3 C s 46 -2.448095 2 C pz
# 44 -2.430531 2 C px 91 -2.077880 4 H s
# 111 -2.004538 6 H s 131 1.905906 8 H s
# 45 1.852865 2 C py 101 1.651140 5 H s
# 17 1.561120 1 C pz 121 -1.305968 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.235474D-01
# MO Center= -6.6D-01, 1.9D-01, -7.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.179236 2 C s 14 5.731388 1 C s
# 131 -4.566754 8 H s 111 -2.468340 6 H s
# 101 -2.382252 5 H s 16 -2.350912 1 C py
# 15 -2.133867 1 C px 17 -1.843480 1 C pz
# 68 -1.424999 3 C s 10 -1.410370 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.282468D-01
# MO Center= 6.3D-01, -3.3D-02, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.678925 2 C s 72 -8.994104 3 C s
# 14 7.204622 1 C s 44 6.399103 2 C px
# 131 5.180442 8 H s 75 4.842168 3 C pz
# 45 -4.307389 2 C py 16 3.833499 1 C py
# 91 -3.462913 4 H s 74 -2.898799 3 C py
#
# Vector 27 Occ=0.000000D+00 E= 1.338394D-01
# MO Center= 6.0D-03, -4.5D-01, 7.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.229694 1 C s 43 -9.043639 2 C s
# 44 6.899947 2 C px 15 6.222667 1 C px
# 91 -4.804306 4 H s 74 -4.638733 3 C py
# 121 3.949155 7 H s 46 3.709574 2 C pz
# 45 2.520378 2 C py 16 -2.049282 1 C py
#
# Vector 28 Occ=0.000000D+00 E= 1.367437D-01
# MO Center= -1.1D-01, -2.5D-01, 2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.761616 2 C s 14 -13.336480 1 C s
# 72 -8.951721 3 C s 141 -4.573021 9 H s
# 91 3.603266 4 H s 121 3.495545 7 H s
# 151 -3.186483 10 H s 131 2.078933 8 H s
# 17 -1.913833 1 C pz 101 1.773682 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.404948D-01
# MO Center= 3.2D-01, 3.8D-01, 3.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.445502 1 C s 43 -11.418701 2 C s
# 72 -10.838144 3 C s 44 9.506849 2 C px
# 101 4.914240 5 H s 111 -4.564139 6 H s
# 15 4.215104 1 C px 73 -4.193150 3 C px
# 17 -4.105390 1 C pz 74 -3.356510 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.464642D-01
# MO Center= 7.9D-02, 6.7D-02, -5.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.727431 2 C s 14 11.136760 1 C s
# 151 6.150922 10 H s 141 -4.571966 9 H s
# 45 3.823952 2 C py 46 2.903434 2 C pz
# 121 -2.515032 7 H s 91 2.336461 4 H s
# 44 2.007578 2 C px 15 1.800862 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.625069D-01
# MO Center= 8.5D-01, -1.3D-01, 6.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.456997 1 C s 43 -13.281852 2 C s
# 101 -8.059792 5 H s 73 7.040088 3 C px
# 91 5.737201 4 H s 45 -5.590192 2 C py
# 15 5.092318 1 C px 141 5.100527 9 H s
# 72 -4.971153 3 C s 74 3.382827 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.681185D-01
# MO Center= -5.7D-01, 1.5D-01, -2.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.553830 2 C s 72 -31.477876 3 C s
# 111 7.637410 6 H s 46 5.963080 2 C pz
# 75 5.435961 3 C pz 45 -4.648610 2 C py
# 73 4.594989 3 C px 74 -4.062951 3 C py
# 17 3.719697 1 C pz 131 -3.366043 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.787167D-01
# MO Center= 3.5D-01, -6.4D-01, 1.7D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.169360 2 C s 14 -10.426062 1 C s
# 72 -6.196746 3 C s 91 -5.162810 4 H s
# 101 4.532796 5 H s 73 -3.662386 3 C px
# 74 -3.651995 3 C py 68 -3.091536 3 C s
# 100 2.503945 5 H s 15 -2.268836 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.866786D-01
# MO Center= -5.4D-01, -2.7D-01, 2.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.953043 2 C s 14 -5.258455 1 C s
# 151 3.894284 10 H s 141 -3.757898 9 H s
# 45 3.700349 2 C py 121 3.137178 7 H s
# 131 -2.999677 8 H s 46 2.876304 2 C pz
# 72 -2.471963 3 C s 68 -2.314052 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.934986D-01
# MO Center= -5.2D-01, 1.6D-01, 2.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.255655 3 C s 14 -6.059967 1 C s
# 46 -4.469489 2 C pz 43 -4.148900 2 C s
# 44 -3.728622 2 C px 74 3.364162 3 C py
# 15 -2.639460 1 C px 131 2.578418 8 H s
# 75 -2.539804 3 C pz 16 2.411992 1 C py
#
# Vector 36 Occ=0.000000D+00 E= 2.108607D-01
# MO Center= -2.5D-01, -5.5D-02, -2.3D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.267028 3 C s 43 -11.694699 2 C s
# 46 -3.764990 2 C pz 73 -3.663225 3 C px
# 75 -2.540273 3 C pz 17 -2.405252 1 C pz
# 121 2.414277 7 H s 150 -2.371769 10 H s
# 130 2.247261 8 H s 110 -1.942594 6 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.407782D-01
# MO Center= -2.5D-01, -2.9D-02, -1.8D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.948789 2 C s 14 -22.394128 1 C s
# 72 -14.293817 3 C s 44 -5.959598 2 C px
# 73 5.519381 3 C px 15 -5.405336 1 C px
# 45 -4.290132 2 C py 101 -3.556463 5 H s
# 75 3.398151 3 C pz 150 -3.328345 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.643527D-01
# MO Center= 3.6D-01, 7.8D-02, 2.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.570465 2 C s 14 -22.585153 1 C s
# 72 -12.854173 3 C s 46 5.766941 2 C pz
# 74 -5.528174 3 C py 73 -5.320860 3 C px
# 101 4.992029 5 H s 10 -4.367801 1 C s
# 15 -4.172259 1 C px 100 4.070016 5 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.804409D-01
# MO Center= -3.8D-01, 1.1D-01, -4.3D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.838960 1 C s 72 -7.295862 3 C s
# 10 6.909487 1 C s 39 -6.683305 2 C s
# 44 4.215350 2 C px 130 -3.611789 8 H s
# 120 -3.404601 7 H s 46 3.326531 2 C pz
# 68 3.089532 3 C s 110 -2.946438 6 H s
#
# Vector 40 Occ=0.000000D+00 E= 2.988820D-01
# MO Center= 5.6D-03, -6.9D-02, -4.4D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.438939 2 C s 72 -15.713463 3 C s
# 73 6.085073 3 C px 10 -5.736409 1 C s
# 45 -4.665232 2 C py 75 4.558609 3 C pz
# 14 -4.495541 1 C s 101 -3.554071 5 H s
# 111 3.455507 6 H s 90 2.795500 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.304535D-01
# MO Center= 1.8D-01, 3.2D-01, -4.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.338312 2 C s 72 -21.858143 3 C s
# 39 7.211569 2 C s 150 -5.673187 10 H s
# 140 -5.573262 9 H s 68 -4.285938 3 C s
# 141 -3.414762 9 H s 151 -3.349613 10 H s
# 75 3.170822 3 C pz 120 -3.098669 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.060949D-01
# MO Center= -2.8D-01, 2.5D-01, -3.9D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.195615 2 C s 14 4.936602 1 C s
# 10 4.010679 1 C s 35 -2.509658 2 C s
# 44 1.996311 2 C px 120 -1.986110 7 H s
# 6 -1.928973 1 C s 130 -1.638628 8 H s
# 17 1.477104 1 C pz 56 -1.387806 2 C dyy
#
# Vector 43 Occ=0.000000D+00 E= 4.191594D-01
# MO Center= 9.4D-02, -1.2D-02, -5.8D-03, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.164574 2 C s 68 -6.967971 3 C s
# 72 -6.924329 3 C s 14 -2.975806 1 C s
# 64 2.668090 3 C s 46 2.290649 2 C pz
# 130 -2.125357 8 H s 111 1.898303 6 H s
# 45 -1.797534 2 C py 16 -1.769765 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.274228D-01
# MO Center= -5.1D-01, 3.5D-01, -3.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.151970 3 C s 120 2.343780 7 H s
# 141 2.028358 9 H s 150 -1.962593 10 H s
# 140 1.874871 9 H s 45 -1.676546 2 C py
# 46 -1.682132 2 C pz 130 -1.659785 8 H s
# 10 -1.551702 1 C s 151 -1.534823 10 H s
#
# Vector 45 Occ=0.000000D+00 E= 4.328030D-01
# MO Center= -1.7D-01, -5.6D-02, 9.8D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -6.046890 2 C s 10 5.820787 1 C s
# 14 4.114329 1 C s 72 4.128787 3 C s
# 91 3.686848 4 H s 74 3.593097 3 C py
# 101 -3.134549 5 H s 73 2.931641 3 C px
# 110 -2.706869 6 H s 90 2.562331 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.855716D-01
# MO Center= -4.4D-01, 2.4D-01, -2.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.879611 1 C s 39 -4.370079 2 C s
# 45 -4.129296 2 C py 46 -3.182472 2 C pz
# 16 2.959428 1 C py 68 2.577865 3 C s
# 43 -2.473299 2 C s 151 -2.384174 10 H s
# 6 -2.355099 1 C s 141 2.335768 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.997894D-01
# MO Center= 9.7D-01, -6.5D-01, 9.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.077792 3 C s 10 5.091578 1 C s
# 39 -4.939971 2 C s 43 -3.744878 2 C s
# 68 -2.893477 3 C s 101 -2.716730 5 H s
# 100 -2.687391 5 H s 90 -1.743506 4 H s
# 44 -1.671453 2 C px 64 1.620547 3 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.159942D-01
# MO Center= 1.2D-02, -3.3D-01, 1.9D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.020985 1 C s 39 -10.941553 2 C s
# 68 7.181107 3 C s 14 -5.416554 1 C s
# 6 -3.424727 1 C s 35 3.212251 2 C s
# 72 -3.212540 3 C s 43 3.025507 2 C s
# 64 -2.766584 3 C s 150 2.753978 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.335994D-01
# MO Center= -3.2D-01, 1.3D-01, -3.8D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.904243 3 C s 14 6.222251 1 C s
# 43 -4.627308 2 C s 39 -4.244761 2 C s
# 44 4.240319 2 C px 17 -2.929218 1 C pz
# 73 -2.677497 3 C px 101 2.355194 5 H s
# 111 -2.337909 6 H s 141 -2.319885 9 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.497949D-01
# MO Center= -1.3D-02, 3.5D-01, -1.2D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.086814 1 C s 72 5.779967 3 C s
# 39 -5.170092 2 C s 43 -3.557665 2 C s
# 6 -3.446930 1 C s 68 -3.435924 3 C s
# 45 2.512477 2 C py 14 -2.399947 1 C s
# 41 -2.376434 2 C py 73 -2.306529 3 C px
#
# Vector 51 Occ=0.000000D+00 E= 5.549111D-01
# MO Center= -9.9D-02, -3.2D-01, 2.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.797301 3 C s 72 -4.101380 3 C s
# 39 3.905624 2 C s 10 -2.195127 1 C s
# 111 2.025767 6 H s 121 -2.014325 7 H s
# 13 -1.883684 1 C pz 91 1.861407 4 H s
# 17 1.808356 1 C pz 64 -1.731806 3 C s
#
# Vector 52 Occ=0.000000D+00 E= 5.615156D-01
# MO Center= 3.3D-01, 5.5D-01, -4.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.200837 2 C s 72 -6.009452 3 C s
# 43 5.518735 2 C s 68 3.013970 3 C s
# 10 2.912039 1 C s 131 -2.515534 8 H s
# 140 -2.222101 9 H s 46 2.156304 2 C pz
# 35 -1.903760 2 C s 12 1.762787 1 C py
#
# Vector 53 Occ=0.000000D+00 E= 5.656797D-01
# MO Center= -9.2D-01, 4.4D-01, -3.8D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.375333 2 C s 14 -4.774261 1 C s
# 11 3.144305 1 C px 44 -3.132622 2 C px
# 40 3.097427 2 C px 15 -2.761746 1 C px
# 12 -2.577771 1 C py 111 -2.543089 6 H s
# 68 -2.519143 3 C s 110 2.425929 6 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.764657D-01
# MO Center= -2.1D-01, 7.8D-02, -3.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.095134 2 C s 43 5.029577 2 C s
# 10 -3.389410 1 C s 72 -3.066797 3 C s
# 91 3.052958 4 H s 73 2.942231 3 C px
# 14 -2.841465 1 C s 150 -2.775077 10 H s
# 110 2.639113 6 H s 101 -2.427297 5 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.852275D-01
# MO Center= -9.2D-01, 6.0D-02, -1.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.240872 2 C s 43 10.255786 2 C s
# 68 -7.304951 3 C s 72 -5.614227 3 C s
# 35 -3.855966 2 C s 11 -3.758202 1 C px
# 140 -3.630114 9 H s 14 -2.810697 1 C s
# 131 2.642634 8 H s 130 -2.626923 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.949157D-01
# MO Center= 4.9D-01, -1.3D-01, -1.4D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.693182 2 C s 14 -3.695547 1 C s
# 72 -2.354026 3 C s 42 -2.119413 2 C pz
# 68 -2.067296 3 C s 151 1.812270 10 H s
# 46 1.727500 2 C pz 100 1.628976 5 H s
# 15 -1.297602 1 C px 150 -1.302108 10 H s
#
# Vector 57 Occ=0.000000D+00 E= 6.044950D-01
# MO Center= 6.3D-01, -4.4D-01, 5.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.021157 2 C s 14 -2.807107 1 C s
# 121 2.418315 7 H s 68 -2.143894 3 C s
# 10 -2.018508 1 C s 71 1.683152 3 C pz
# 13 1.537003 1 C pz 69 -1.515443 3 C px
# 90 -1.326044 4 H s 43 1.212938 2 C s
#
# Vector 58 Occ=0.000000D+00 E= 6.137940D-01
# MO Center= 8.8D-01, -4.8D-01, 7.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.565901 2 C s 14 4.409358 1 C s
# 100 -4.225970 5 H s 10 3.715973 1 C s
# 90 3.434939 4 H s 73 3.369692 3 C px
# 69 2.687978 3 C px 46 -2.557306 2 C pz
# 17 2.000217 1 C pz 140 1.979196 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.378052D-01
# MO Center= 5.6D-01, -2.4D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.692397 2 C s 43 12.293665 2 C s
# 14 -10.764473 1 C s 68 -9.462202 3 C s
# 71 3.418831 3 C pz 150 -3.248023 10 H s
# 44 -2.998735 2 C px 72 2.837399 3 C s
# 15 -2.731731 1 C px 69 2.644161 3 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.539352D-01
# MO Center= -7.8D-03, -1.7D-01, 1.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.355388 1 C s 43 -12.968809 2 C s
# 10 7.301485 1 C s 72 6.027605 3 C s
# 39 5.879402 2 C s 68 -5.375088 3 C s
# 130 -3.469950 8 H s 120 -3.281080 7 H s
# 110 -3.156231 6 H s 40 2.831302 2 C px
#
# Vector 61 Occ=0.000000D+00 E= 6.948004D-01
# MO Center= -3.4D-01, 1.8D-01, -8.2D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.756841 3 C s 43 15.080121 2 C s
# 14 10.428430 1 C s 10 -5.795321 1 C s
# 68 5.035979 3 C s 73 3.315317 3 C px
# 120 -3.165749 7 H s 75 3.146240 3 C pz
# 11 -3.083029 1 C px 130 -2.927168 8 H s
#
# Vector 62 Occ=0.000000D+00 E= 7.379045D-01
# MO Center= 4.5D-02, 1.5D-01, -3.1D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.506388 2 C s 39 -15.248851 2 C s
# 14 -13.931300 1 C s 72 -13.494580 3 C s
# 10 10.120815 1 C s 35 4.300023 2 C s
# 40 3.791789 2 C px 68 3.689930 3 C s
# 15 -3.321915 1 C px 140 -3.035858 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.820543D-01
# MO Center= -1.4D-01, 8.0D-02, -2.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.337007 2 C s 39 -4.178974 2 C s
# 14 -3.490056 1 C s 72 -3.265853 3 C s
# 68 2.393783 3 C s 10 1.938727 1 C s
# 12 -1.935726 1 C py 41 1.721743 2 C py
# 69 1.480097 3 C px 99 -1.402036 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.866292D-01
# MO Center= -7.2D-02, 1.7D-01, 2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.182534 2 C s 14 -6.016257 1 C s
# 39 -5.465375 2 C s 10 4.127741 1 C s
# 72 -2.672276 3 C s 42 -1.823346 2 C pz
# 13 1.711562 1 C pz 70 1.588676 3 C py
# 6 -1.411596 1 C s 69 1.387662 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.438198D-01
# MO Center= -5.7D-01, 7.8D-02, 8.2D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.948410 3 C s 43 2.761222 2 C s
# 72 -2.619837 3 C s 10 -1.351483 1 C s
# 42 -1.191050 2 C pz 40 -0.978421 2 C px
# 13 0.921743 1 C pz 45 -0.865326 2 C py
# 150 -0.853867 10 H s 69 0.840863 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.095832D-01
# MO Center= 1.4D-01, -2.8D-01, 3.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.736242 3 C s 43 3.457886 2 C s
# 10 -3.021327 1 C s 68 2.303350 3 C s
# 70 -1.935327 3 C py 89 -1.690672 4 H s
# 41 1.298357 2 C py 69 -1.298762 3 C px
# 91 1.101815 4 H s 6 1.079958 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.282612D-01
# MO Center= 5.0D-01, -5.5D-01, 5.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.916577 3 C px 40 -2.303131 2 C px
# 39 2.273732 2 C s 99 -2.008438 5 H s
# 72 -1.701028 3 C s 70 1.588817 3 C py
# 101 1.593943 5 H s 73 -1.483533 3 C px
# 10 -1.286941 1 C s 43 1.261707 2 C s
#
# Vector 68 Occ=0.000000D+00 E= 9.423739D-01
# MO Center= 2.8D-02, -1.8D-03, -1.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.779489 2 C s 42 1.766576 2 C pz
# 68 -1.667365 3 C s 41 -1.445794 2 C py
# 10 -1.289571 1 C s 71 1.241586 3 C pz
# 11 -1.079364 1 C px 101 1.074290 5 H s
# 73 -1.018129 3 C px 109 -1.017685 6 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.693274D-01
# MO Center= 5.4D-01, -4.3D-01, 4.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.006434 2 C s 72 -2.528641 3 C s
# 39 1.535486 2 C s 10 -1.382808 1 C s
# 71 -1.273412 3 C pz 40 -1.132131 2 C px
# 25 -0.981894 1 C dxy 11 -0.961042 1 C px
# 74 -0.948687 3 C py 140 -0.948475 9 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.018103D+00
# MO Center= -9.5D-03, -9.2D-02, 9.8D-03, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.065978 2 C s 14 2.737188 1 C s
# 41 -2.462854 2 C py 43 -2.295716 2 C s
# 12 2.047172 1 C py 10 -1.714293 1 C s
# 35 -1.669264 2 C s 56 -1.620014 2 C dyy
# 129 1.462849 8 H s 139 1.459303 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.049806D+00
# MO Center= -7.8D-02, 2.1D-01, -1.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.181861 3 C s 39 -4.299886 2 C s
# 41 2.409433 2 C py 69 -1.911132 3 C px
# 10 1.837443 1 C s 13 -1.751973 1 C pz
# 73 1.741976 3 C px 71 -1.581397 3 C pz
# 101 -1.510001 5 H s 64 -1.406711 3 C s
#
# Vector 72 Occ=0.000000D+00 E= 1.084272D+00
# MO Center= 3.3D-01, -4.1D-02, 4.6D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.674696 2 C s 10 -4.015126 1 C s
# 14 2.320287 1 C s 68 -2.046370 3 C s
# 41 1.735597 2 C py 35 -1.485640 2 C s
# 70 -1.477262 3 C py 140 -1.455357 9 H s
# 6 1.442406 1 C s 72 -1.182298 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.120969D+00
# MO Center= -4.4D-01, 1.6D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.467061 1 C s 43 -4.041855 2 C s
# 14 3.430708 1 C s 6 -2.791184 1 C s
# 68 2.456891 3 C s 29 -2.355031 1 C dzz
# 27 -2.112318 1 C dyy 40 -2.086982 2 C px
# 39 -1.654384 2 C s 44 1.474313 2 C px
#
# Vector 74 Occ=0.000000D+00 E= 1.135138D+00
# MO Center= -5.4D-01, 2.0D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.522765 2 C s 42 5.086321 2 C pz
# 13 -4.025299 1 C pz 68 -3.766351 3 C s
# 72 2.360789 3 C s 70 -2.014687 3 C py
# 12 -1.679885 1 C py 149 1.686254 10 H s
# 119 1.629975 7 H s 35 -1.574876 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.156156D+00
# MO Center= -3.0D-01, 1.7D-01, 2.3D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.933470 1 C py 42 2.862397 2 C pz
# 39 2.842871 2 C s 72 2.437898 3 C s
# 41 -2.264852 2 C py 64 -2.124242 3 C s
# 43 -2.071138 2 C s 45 1.952090 2 C py
# 82 -1.842529 3 C dxx 14 -1.602294 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.175604D+00
# MO Center= -1.8D-01, 2.2D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.043966 3 C s 64 -2.276215 3 C s
# 82 -1.528779 3 C dxx 72 -1.475708 3 C s
# 87 -1.430465 3 C dzz 85 -1.280837 3 C dyy
# 120 1.284231 7 H s 39 -1.130821 2 C s
# 10 -0.889056 1 C s 26 -0.875086 1 C dxz
#
# Vector 77 Occ=0.000000D+00 E= 1.202737D+00
# MO Center= -1.1D-01, -5.7D-02, -9.2D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.609611 2 C s 10 -3.208168 1 C s
# 41 2.709936 2 C py 72 -2.426171 3 C s
# 14 -2.251792 1 C s 11 -1.851884 1 C px
# 29 1.633546 1 C dzz 42 1.581974 2 C pz
# 139 -1.553623 9 H s 35 1.405533 2 C s
#
# Vector 78 Occ=0.000000D+00 E= 1.214786D+00
# MO Center= -2.5D-01, 1.3D-01, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.071218 3 C s 10 3.925572 1 C s
# 64 2.671744 3 C s 45 -2.014473 2 C py
# 43 1.918209 2 C s 6 -1.867414 1 C s
# 41 1.822684 2 C py 87 1.801447 3 C dzz
# 39 -1.590833 2 C s 82 1.582849 3 C dxx
#
# Vector 79 Occ=0.000000D+00 E= 1.224078D+00
# MO Center= 1.4D-01, -5.9D-02, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.971578 3 C s 10 -3.480243 1 C s
# 14 3.164249 1 C s 43 -3.138082 2 C s
# 71 -2.433063 3 C pz 64 -2.247428 3 C s
# 85 -2.158522 3 C dyy 41 1.818528 2 C py
# 149 1.810080 10 H s 6 1.651413 1 C s
#
# Vector 80 Occ=0.000000D+00 E= 1.263186D+00
# MO Center= -3.6D-01, -4.2D-02, 1.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.342300 1 C s 39 -4.279540 2 C s
# 11 4.240473 1 C px 43 -4.254678 2 C s
# 68 3.106907 3 C s 6 -2.704182 1 C s
# 72 2.712193 3 C s 27 -2.634143 1 C dyy
# 29 -2.107444 1 C dzz 35 -1.750791 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.289122D+00
# MO Center= 2.4D-01, -4.3D-02, 1.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.602823 2 C px 39 -3.168275 2 C s
# 10 2.601894 1 C s 24 2.031374 1 C dxx
# 43 -1.940501 2 C s 90 -1.713420 4 H s
# 100 1.668052 5 H s 11 1.496696 1 C px
# 73 -1.459132 3 C px 14 1.148442 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.313086D+00
# MO Center= -2.8D-01, -1.6D-02, 7.9D-03, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.421880 3 C s 39 -8.290546 2 C s
# 72 -5.427784 3 C s 10 -4.426902 1 C s
# 71 -2.905991 3 C pz 69 -2.740979 3 C px
# 41 2.379541 2 C py 42 -2.372431 2 C pz
# 13 -2.152733 1 C pz 40 -2.160950 2 C px
#
# Vector 83 Occ=0.000000D+00 E= 1.338360D+00
# MO Center= -2.3D-01, 2.7D-01, -2.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.493126 2 C px 44 -1.472304 2 C px
# 10 1.455389 1 C s 54 1.440434 2 C dxy
# 85 -1.432907 3 C dyy 39 -1.407415 2 C s
# 68 1.393549 3 C s 58 1.335082 2 C dzz
# 82 -1.312164 3 C dxx 120 -1.224663 7 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.360075D+00
# MO Center= 2.9D-01, 1.1D-01, -2.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.540751 2 C s 43 -3.839803 2 C s
# 35 -3.046225 2 C s 40 -2.456314 2 C px
# 56 -2.386330 2 C dyy 53 -1.968234 2 C dxx
# 57 -1.806147 2 C dyz 109 1.636242 6 H s
# 58 -1.589820 2 C dzz 72 1.543400 3 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.390575D+00
# MO Center= -3.3D-01, 1.6D-01, -5.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.132533 2 C s 99 2.452397 5 H s
# 41 -2.235920 2 C py 82 -2.159026 3 C dxx
# 12 -1.837144 1 C py 10 1.776088 1 C s
# 109 1.761877 6 H s 64 -1.681555 3 C s
# 150 -1.670842 10 H s 14 -1.612076 1 C s
#
# Vector 86 Occ=0.000000D+00 E= 1.408527D+00
# MO Center= 1.9D-01, -1.0D-01, -1.1D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.919690 1 C s 68 3.679582 3 C s
# 64 -3.015945 3 C s 72 -2.420926 3 C s
# 87 -2.423978 3 C dzz 109 2.312143 6 H s
# 29 -2.220912 1 C dzz 82 -2.190701 3 C dxx
# 85 -2.051796 3 C dyy 6 -2.021199 1 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.423764D+00
# MO Center= 1.9D-01, 1.5D-01, 1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.078569 2 C s 43 3.499041 2 C s
# 11 -2.392168 1 C px 14 -2.328523 1 C s
# 24 -2.133899 1 C dxx 41 2.109620 2 C py
# 100 1.986462 5 H s 140 -1.979308 9 H s
# 69 -1.938698 3 C px 72 -1.859862 3 C s
#
# Vector 88 Occ=0.000000D+00 E= 1.455144D+00
# MO Center= -1.1D+00, 1.9D-01, -1.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.054787 7 H s 13 -2.525207 1 C pz
# 29 -2.524435 1 C dzz 149 -2.125828 10 H s
# 28 -2.050899 1 C dyz 127 -1.887609 7 H pz
# 120 1.872623 7 H s 129 -1.865626 8 H s
# 10 1.815525 1 C s 14 -1.749277 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 1.461000D+00
# MO Center= 6.6D-01, -2.0D-02, 3.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.478441 2 C s 43 7.025426 2 C s
# 10 -6.443491 1 C s 72 -3.184268 3 C s
# 6 3.053634 1 C s 27 2.464285 1 C dyy
# 29 2.229955 1 C dzz 99 -2.132313 5 H s
# 100 -2.105127 5 H s 140 -2.073458 9 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.468255D+00
# MO Center= -1.4D-01, 3.4D-01, -4.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.908059 1 C s 39 -6.921285 2 C s
# 43 -4.219257 2 C s 72 2.666938 3 C s
# 68 2.580394 3 C s 58 2.357857 2 C dzz
# 110 -2.271970 6 H s 35 2.159900 2 C s
# 40 2.073455 2 C px 57 -1.945241 2 C dyz
#
# Vector 91 Occ=0.000000D+00 E= 1.481558D+00
# MO Center= -7.6D-02, -1.4D-01, 1.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.837452 2 C s 72 -3.711148 3 C s
# 10 -3.345889 1 C s 129 -2.750304 8 H s
# 89 -2.559578 4 H s 27 2.256842 1 C dyy
# 28 2.244939 1 C dyz 90 -2.038517 4 H s
# 6 1.990980 1 C s 39 -1.808760 2 C s
#
# Vector 92 Occ=0.000000D+00 E= 1.518627D+00
# MO Center= 8.1D-02, -2.3D-01, 2.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.728286 1 C s 6 -5.123337 1 C s
# 43 5.104969 2 C s 39 -4.986853 2 C s
# 14 -4.588576 1 C s 27 -4.129477 1 C dyy
# 35 3.976067 2 C s 56 3.931153 2 C dyy
# 129 3.760246 8 H s 68 3.619817 3 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.525399D+00
# MO Center= 5.7D-01, 7.3D-03, 2.8D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.538883 2 C s 68 -8.691087 3 C s
# 14 -8.142791 1 C s 39 7.776821 2 C s
# 140 -2.513161 9 H s 15 -2.237934 1 C px
# 150 -2.155045 10 H s 100 2.131631 5 H s
# 40 2.032916 2 C px 72 -1.973941 3 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.559215D+00
# MO Center= -9.5D-02, 7.4D-02, -8.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.948115 2 C s 10 8.543277 1 C s
# 72 -7.980451 3 C s 39 -7.723665 2 C s
# 35 5.499416 2 C s 58 4.732228 2 C dzz
# 68 4.413812 3 C s 149 -4.279802 10 H s
# 53 3.684205 2 C dxx 89 3.216630 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.574798D+00
# MO Center= 3.5D-02, 1.6D-02, 2.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.932133 3 C s 72 -5.498019 3 C s
# 43 5.079984 2 C s 10 -4.438867 1 C s
# 14 -3.224835 1 C s 85 -2.833442 3 C dyy
# 119 2.324680 7 H s 57 2.090570 2 C dyz
# 25 1.865236 1 C dxy 54 1.678579 2 C dxy
#
# Vector 96 Occ=0.000000D+00 E= 1.601640D+00
# MO Center= -4.4D-01, 4.5D-02, -2.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.012093 1 C s 39 -4.151237 2 C s
# 43 4.050241 2 C s 139 -3.959602 9 H s
# 54 3.713747 2 C dxy 25 3.470893 1 C dxy
# 56 2.861695 2 C dyy 35 2.771536 2 C s
# 146 2.101892 9 H py 6 -2.034115 1 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.634479D+00
# MO Center= -3.9D-01, 1.6D-01, -2.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.701933 2 C s 14 8.843964 1 C s
# 35 -5.662248 2 C s 43 -4.731210 2 C s
# 56 -4.221863 2 C dyy 53 -4.142202 2 C dxx
# 58 -4.067568 2 C dzz 68 -4.087710 3 C s
# 6 3.849305 1 C s 11 -2.756022 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 1.701378D+00
# MO Center= -1.1D-01, -3.3D-01, 1.9D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.525832 2 C s 72 -5.276333 3 C s
# 99 4.910943 5 H s 82 -4.434040 3 C dxx
# 68 4.238941 3 C s 64 -3.412586 3 C s
# 139 -2.960190 9 H s 56 2.922236 2 C dyy
# 109 -2.803003 6 H s 10 -2.738382 1 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.745500D+00
# MO Center= 2.2D-01, 1.2D-01, -8.6D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.560019 2 C s 72 -4.336862 3 C s
# 55 -4.262022 2 C dxz 89 -3.840089 4 H s
# 68 3.562757 3 C s 26 -3.469233 1 C dxz
# 83 2.935443 3 C dxy 42 -2.736232 2 C pz
# 85 2.276746 3 C dyy 64 2.187116 3 C s
#
# Vector 100 Occ=0.000000D+00 E= 2.591132D+00
# MO Center= -7.7D-01, 2.2D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.683429 8 H s 119 2.555425 7 H s
# 139 -2.115871 9 H s 149 1.818936 10 H s
# 12 -1.738374 1 C py 41 1.670603 2 C py
# 13 -1.334306 1 C pz 16 1.200469 1 C py
# 42 1.151843 2 C pz 45 -0.985925 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.663504D+00
# MO Center= -4.4D-01, 2.8D-01, -1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.437875 2 C s 72 -4.919719 3 C s
# 39 -4.342052 2 C s 109 -3.226888 6 H s
# 14 -2.531934 1 C s 99 -2.368081 5 H s
# 139 1.422727 9 H s 74 -1.410710 3 C py
# 68 1.344906 3 C s 13 -1.315401 1 C pz
#
# Vector 102 Occ=0.000000D+00 E= 2.739963D+00
# MO Center= 6.3D-01, -5.8D-01, 4.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.706834 4 H s 72 3.522019 3 C s
# 99 2.748188 5 H s 64 -2.307327 3 C s
# 43 -2.106833 2 C s 39 -1.586012 2 C s
# 82 -1.462648 3 C dxx 10 1.455345 1 C s
# 85 -1.375901 3 C dyy 149 -1.283864 10 H s
#
# Vector 103 Occ=0.000000D+00 E= 2.792486D+00
# MO Center= 1.1D-01, -2.7D-02, -3.6D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.835940 2 C s 14 4.548270 1 C s
# 109 2.768512 6 H s 149 -2.618038 10 H s
# 39 2.443252 2 C s 119 2.051428 7 H s
# 10 -2.034663 1 C s 99 -1.519345 5 H s
# 6 -1.373008 1 C s 129 1.280473 8 H s
#
# Vector 104 Occ=0.000000D+00 E= 2.818402D+00
# MO Center= 4.4D-01, -2.1D-01, 2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.291532 2 C s 139 3.294431 9 H s
# 89 -3.034236 4 H s 14 -2.052476 1 C s
# 72 -1.805754 3 C s 129 -1.684193 8 H s
# 99 1.460570 5 H s 69 -1.354810 3 C px
# 73 1.342151 3 C px 109 -1.124934 6 H s
#
# Vector 105 Occ=0.000000D+00 E= 2.879535D+00
# MO Center= 2.1D-01, 2.1D-01, -2.1D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.229101 9 H s 99 -2.912357 5 H s
# 129 -2.103175 8 H s 69 2.001726 3 C px
# 43 1.980735 2 C s 109 1.846381 6 H s
# 41 -1.605409 2 C py 73 -1.333134 3 C px
# 64 1.291720 3 C s 101 1.242781 5 H s
#
# Vector 106 Occ=0.000000D+00 E= 2.895231D+00
# MO Center= 3.0D-01, -2.0D-02, -4.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.314215 10 H s 39 -2.567560 2 C s
# 43 1.749213 2 C s 119 -1.297183 7 H s
# 151 -1.255028 10 H s 139 1.198849 9 H s
# 148 -1.194939 10 H s 10 -1.091030 1 C s
# 99 1.019513 5 H s 40 -0.896329 2 C px
#
# Vector 107 Occ=0.000000D+00 E= 2.943249D+00
# MO Center= 4.4D-02, -7.6D-02, 3.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.264182 1 C s 43 -3.707703 2 C s
# 119 3.028300 7 H s 99 2.725637 5 H s
# 64 -2.175458 3 C s 129 2.166566 8 H s
# 35 1.743074 2 C s 6 -1.687986 1 C s
# 53 1.623779 2 C dxx 89 1.462372 4 H s
#
# Vector 108 Occ=0.000000D+00 E= 3.007902D+00
# MO Center= -8.1D-02, -7.9D-02, 2.8D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.359716 8 H s 89 -2.065671 4 H s
# 119 1.920521 7 H s 10 -1.739706 1 C s
# 14 1.331723 1 C s 6 -1.309221 1 C s
# 64 1.185651 3 C s 109 1.074059 6 H s
# 86 -1.059486 3 C dyz 24 -1.024331 1 C dxx
#
# Vector 109 Occ=0.000000D+00 E= 3.099002D+00
# MO Center= 4.4D-02, 8.5D-02, -5.8D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.663867 2 C s 72 -2.347650 3 C s
# 109 -2.277655 6 H s 14 -1.850236 1 C s
# 99 -1.568599 5 H s 89 -1.329669 4 H s
# 10 0.934162 1 C s 64 0.867243 3 C s
# 86 -0.867766 3 C dyz 13 -0.794019 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.195345D+00
# MO Center= -8.2D-01, 2.0D-01, -1.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.124850 7 H s 13 -1.271375 1 C pz
# 129 -1.193452 8 H s 26 1.100739 1 C dxz
# 149 1.078635 10 H s 39 -1.058521 2 C s
# 28 -0.830494 1 C dyz 109 -0.820288 6 H s
# 41 0.806804 2 C py 20 -0.774268 1 C dxz
#
# Vector 111 Occ=0.000000D+00 E= 3.228872D+00
# MO Center= -5.9D-01, 6.7D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.549734 8 H s 25 -1.316817 1 C dxy
# 43 1.305750 2 C s 39 -1.258587 2 C s
# 72 -1.235248 3 C s 109 -1.208559 6 H s
# 89 0.989952 4 H s 19 0.983458 1 C dxy
# 12 0.913354 1 C py 28 -0.750433 1 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.264949D+00
# MO Center= 5.4D-01, 3.5D-02, -1.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.010710 4 H s 139 1.869757 9 H s
# 39 -1.380498 2 C s 149 -1.350427 10 H s
# 42 -1.191964 2 C pz 70 1.017847 3 C py
# 129 0.888526 8 H s 41 -0.843791 2 C py
# 83 -0.814863 3 C dxy 57 0.765445 2 C dyz
#
# Vector 113 Occ=0.000000D+00 E= 3.328654D+00
# MO Center= 5.7D-01, -3.8D-01, 4.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.299252 1 C s 43 -1.210583 2 C s
# 84 1.187676 3 C dxz 14 1.144941 1 C s
# 119 -1.125418 7 H s 39 -1.098816 2 C s
# 78 -1.068603 3 C dxz 53 0.861881 2 C dxx
# 40 0.833101 2 C px 109 -0.802190 6 H s
#
# Vector 114 Occ=0.000000D+00 E= 3.336688D+00
# MO Center= 4.4D-01, -3.7D-01, 3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.447217 1 C s 64 1.342948 3 C s
# 82 1.170022 3 C dxx 72 1.125660 3 C s
# 83 -1.051556 3 C dxy 39 -1.035554 2 C s
# 43 -1.008399 2 C s 77 0.969376 3 C dxy
# 68 -0.948737 3 C s 99 -0.936672 5 H s
#
# Vector 115 Occ=0.000000D+00 E= 3.401809D+00
# MO Center= 4.4D-01, -2.8D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.276371 1 C s 39 -1.516476 2 C s
# 40 1.430413 2 C px 11 1.414639 1 C px
# 72 1.418642 3 C s 149 -1.337935 10 H s
# 68 -1.328134 3 C s 42 -1.065579 2 C pz
# 85 0.904380 3 C dyy 100 -0.891926 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.448291D+00
# MO Center= 1.7D-01, -2.3D-01, 3.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.992334 3 C s 72 -2.631877 3 C s
# 42 -2.490208 2 C pz 10 -2.401888 1 C s
# 149 -1.991289 10 H s 6 1.692302 1 C s
# 11 -1.603098 1 C px 43 1.536480 2 C s
# 39 -1.526237 2 C s 27 1.462323 1 C dyy
#
# Vector 117 Occ=0.000000D+00 E= 3.453137D+00
# MO Center= -2.7D-01, 1.8D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.586821 2 C s 10 -4.868189 1 C s
# 11 -3.271372 1 C px 40 -3.197991 2 C px
# 68 -1.921436 3 C s 7 -1.540690 1 C px
# 24 -1.496614 1 C dxx 36 -1.446564 2 C px
# 53 1.447997 2 C dxx 89 1.366022 4 H s
#
# Vector 118 Occ=0.000000D+00 E= 3.482796D+00
# MO Center= -2.2D-01, -7.5D-02, 3.9D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.563983 5 H s 25 1.485591 1 C dxy
# 41 -1.479520 2 C py 65 -1.431908 3 C px
# 139 1.278781 9 H s 105 -0.970448 5 H px
# 64 -0.921559 3 C s 19 -0.826180 1 C dxy
# 8 -0.790727 1 C py 37 -0.784389 2 C py
#
# Vector 119 Occ=0.000000D+00 E= 3.502429D+00
# MO Center= 2.4D-01, -1.6D-01, 2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.158989 3 C s 39 -2.580882 2 C s
# 129 -2.227627 8 H s 41 1.931355 2 C py
# 6 1.609879 1 C s 71 -1.574478 3 C pz
# 57 1.533179 2 C dyz 66 1.426168 3 C py
# 27 1.354512 1 C dyy 89 1.237826 4 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.552109D+00
# MO Center= -6.0D-01, 2.1D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.796998 3 C s 43 -2.097648 2 C s
# 42 1.604609 2 C pz 13 -1.577568 1 C pz
# 99 1.549515 5 H s 139 1.530888 9 H s
# 26 -1.484871 1 C dxz 64 -1.268944 3 C s
# 28 -1.202345 1 C dyz 37 -1.198079 2 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.561958D+00
# MO Center= -5.6D-01, 2.3D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.330478 7 H s 9 -2.112273 1 C pz
# 129 -1.796918 8 H s 72 1.629128 3 C s
# 8 -1.553933 1 C py 57 -1.548631 2 C dyz
# 41 -1.377549 2 C py 13 -1.333122 1 C pz
# 89 1.206082 4 H s 139 1.160767 9 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.580102D+00
# MO Center= 4.8D-02, 1.3D-01, -2.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.534320 9 H s 41 -2.178647 2 C py
# 149 -2.015440 10 H s 37 -1.948509 2 C py
# 89 1.350985 4 H s 119 -1.348544 7 H s
# 43 -1.307524 2 C s 38 -1.261954 2 C pz
# 72 1.216422 3 C s 12 1.210359 1 C py
#
# Vector 123 Occ=0.000000D+00 E= 3.636109D+00
# MO Center= -3.1D-01, 2.2D-01, -2.4D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.905150 2 C dxy 109 -2.751855 6 H s
# 28 -2.116657 1 C dyz 139 -1.678991 9 H s
# 9 -1.582966 1 C pz 13 -1.334932 1 C pz
# 6 1.293566 1 C s 25 1.293226 1 C dxy
# 12 1.279466 1 C py 35 1.211470 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.645096D+00
# MO Center= -5.3D-02, 1.6D-01, -2.7D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 3.069134 7 H s 139 2.640869 9 H s
# 56 -2.186316 2 C dyy 6 -2.109782 1 C s
# 29 -2.037287 1 C dzz 26 1.580859 1 C dxz
# 9 -1.465437 1 C pz 35 -1.346360 2 C s
# 40 -1.189077 2 C px 37 -1.162414 2 C py
#
# Vector 125 Occ=0.000000D+00 E= 3.652276D+00
# MO Center= 1.3D-01, 1.1D-01, -1.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.046042 2 C s 68 -2.748661 3 C s
# 129 -2.644816 8 H s 149 -2.347456 10 H s
# 40 2.191896 2 C px 6 2.061332 1 C s
# 58 2.055119 2 C dzz 27 1.855253 1 C dyy
# 43 1.756374 2 C s 14 -1.733686 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.674330D+00
# MO Center= -3.7D-01, 2.0D-01, -2.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.390328 6 H s 129 -2.389407 8 H s
# 8 -2.222600 1 C py 28 1.985959 1 C dyz
# 25 1.868004 1 C dxy 89 -1.623729 4 H s
# 12 -1.524961 1 C py 9 1.463568 1 C pz
# 56 -1.448360 2 C dyy 26 -1.383426 1 C dxz
#
# Vector 127 Occ=0.000000D+00 E= 3.765256D+00
# MO Center= -6.8D-02, -4.3D-02, 1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -3.532440 5 H s 43 3.216517 2 C s
# 82 2.899702 3 C dxx 64 2.741283 3 C s
# 89 -2.155778 4 H s 72 -2.142111 3 C s
# 57 2.107310 2 C dyz 149 -1.899330 10 H s
# 119 1.756567 7 H s 83 1.603680 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.808151D+00
# MO Center= 2.2D-01, 7.4D-02, 7.9D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.954834 4 H s 55 2.885015 2 C dxz
# 85 -2.176658 3 C dyy 149 2.091867 10 H s
# 83 -2.038125 3 C dxy 84 1.602254 3 C dxz
# 64 -1.470914 3 C s 66 1.394251 3 C py
# 65 1.330369 3 C px 109 1.295237 6 H s
#
# Vector 129 Occ=0.000000D+00 E= 3.827300D+00
# MO Center= -1.0D+00, 7.6D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.031688 2 C s 99 -2.249212 5 H s
# 72 -2.167789 3 C s 82 1.589083 3 C dxx
# 65 1.198173 3 C px 84 1.083514 3 C dxz
# 14 -1.030711 1 C s 64 1.027889 3 C s
# 57 0.864949 2 C dyz 119 0.861323 7 H s
#
# Vector 130 Occ=0.000000D+00 E= 3.890355D+00
# MO Center= -2.5D-02, 2.0D-01, -3.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.759235 2 C s 14 -5.506890 1 C s
# 72 -2.157176 3 C s 11 1.604742 1 C px
# 7 1.338405 1 C px 15 -1.313255 1 C px
# 40 1.317656 2 C px 140 -1.310552 9 H s
# 36 1.172313 2 C px 150 -1.143639 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.944241D+00
# MO Center= 3.1D-01, 2.6D-02, 7.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.179447 5 H s 139 -1.073081 9 H s
# 37 0.921951 2 C py 65 -0.873832 3 C px
# 149 0.875700 10 H s 26 0.834396 1 C dxz
# 39 0.755260 2 C s 82 -0.693362 3 C dxx
# 38 0.598708 2 C pz 55 0.597825 2 C dxz
#
# Vector 132 Occ=0.000000D+00 E= 3.953544D+00
# MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.419445 2 C s 72 -1.205332 3 C s
# 14 -1.078943 1 C s 139 -0.903249 9 H s
# 109 -0.742683 6 H s 99 0.727486 5 H s
# 41 0.721652 2 C py 84 -0.699523 3 C dxz
# 82 -0.639749 3 C dxx 104 -0.604870 5 H pz
#
# Vector 133 Occ=0.000000D+00 E= 3.988388D+00
# MO Center= 4.6D-01, -2.4D-01, 1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.168921 2 C s 119 0.662704 7 H s
# 8 -0.643765 1 C py 89 -0.606766 4 H s
# 26 -0.602756 1 C dxz 103 -0.554336 5 H py
# 94 -0.527719 4 H pz 97 0.521271 4 H pz
# 139 -0.522569 9 H s 109 0.504862 6 H s
#
# Vector 134 Occ=0.000000D+00 E= 4.006078D+00
# MO Center= 4.3D-01, -2.1D-01, 1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.391538 2 C s 14 -0.991666 1 C s
# 99 0.852792 5 H s 83 -0.812024 3 C dxy
# 57 -0.794940 2 C dyz 89 0.711420 4 H s
# 43 0.699760 2 C s 58 -0.689217 2 C dzz
# 82 -0.673145 3 C dxx 35 -0.627061 2 C s
#
# Vector 135 Occ=0.000000D+00 E= 4.013320D+00
# MO Center= 8.8D-01, -3.9D-01, 5.8D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.952363 1 C s 43 -1.335540 2 C s
# 39 1.282613 2 C s 83 -0.807923 3 C dxy
# 89 0.780924 4 H s 44 0.692241 2 C px
# 85 -0.666844 3 C dyy 84 -0.637439 3 C dxz
# 104 -0.615781 5 H pz 10 -0.599561 1 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.053028D+00
# MO Center= -4.2D-01, 1.5D-01, -3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.123820 1 C s 55 -1.062047 2 C dxz
# 43 -0.997428 2 C s 109 -0.827661 6 H s
# 84 -0.776649 3 C dxz 99 0.779194 5 H s
# 83 0.685369 3 C dxy 68 -0.673686 3 C s
# 139 0.662424 9 H s 44 0.627966 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 4.069332D+00
# MO Center= -4.2D-01, 2.5D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.091480 1 C s 41 0.878019 2 C py
# 140 -0.762082 9 H s 145 0.745599 9 H px
# 150 0.699256 10 H s 42 0.654726 2 C pz
# 45 0.641718 2 C py 135 0.621676 8 H px
# 120 -0.596207 7 H s 132 -0.595420 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.116906D+00
# MO Center= 3.5D-01, -6.2D-02, 4.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.193974 2 C s 68 -2.127255 3 C s
# 35 -1.255530 2 C s 43 -1.130841 2 C s
# 70 -1.011569 3 C py 71 1.014870 3 C pz
# 72 0.969692 3 C s 42 0.947629 2 C pz
# 64 0.859041 3 C s 58 -0.793939 2 C dzz
#
# Vector 139 Occ=0.000000D+00 E= 4.140451D+00
# MO Center= -8.7D-01, 1.2D-01, -2.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.239812 1 C s 28 -0.843805 1 C dyz
# 13 0.792962 1 C pz 40 -0.796391 2 C px
# 70 0.697026 3 C py 137 -0.669250 8 H pz
# 134 0.644051 8 H pz 11 -0.615511 1 C px
# 99 0.614984 5 H s 72 -0.606662 3 C s
#
# Vector 140 Occ=0.000000D+00 E= 4.147030D+00
# MO Center= -9.7D-01, 1.8D-01, -5.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 41 -1.023306 2 C py 13 1.005026 1 C pz
# 14 -0.907903 1 C s 72 0.851571 3 C s
# 68 -0.813769 3 C s 116 -0.707144 6 H py
# 113 0.648980 6 H py 11 0.617697 1 C px
# 71 0.607274 3 C pz 39 0.602050 2 C s
#
# Vector 141 Occ=0.000000D+00 E= 4.177846D+00
# MO Center= 1.6D-01, 1.9D-01, -2.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.800771 2 C s 72 -1.754017 3 C s
# 39 1.556339 2 C s 14 1.503198 1 C s
# 42 -1.240425 2 C pz 89 1.032571 4 H s
# 109 -0.939346 6 H s 83 -0.932968 3 C dxy
# 11 -0.906537 1 C px 41 0.849665 2 C py
#
# Vector 142 Occ=0.000000D+00 E= 4.215897D+00
# MO Center= -2.2D-02, 1.5D-01, -4.9D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.530632 2 C s 10 -1.817988 1 C s
# 68 -1.738937 3 C s 69 0.999314 3 C px
# 41 -0.994058 2 C py 40 -0.912728 2 C px
# 35 -0.907957 2 C s 42 0.861939 2 C pz
# 12 0.856855 1 C py 71 0.798175 3 C pz
#
# Vector 143 Occ=0.000000D+00 E= 4.248985D+00
# MO Center= -4.1D-02, 2.5D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.759267 2 C s 68 -2.345127 3 C s
# 43 1.574933 2 C s 14 1.512395 1 C s
# 11 -0.998777 1 C px 99 0.939628 5 H s
# 130 -0.863859 8 H s 42 0.852168 2 C pz
# 120 -0.805747 7 H s 72 -0.797787 3 C s
#
# Vector 144 Occ=0.000000D+00 E= 4.336253D+00
# MO Center= -8.0D-01, 2.1D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.957114 1 C s 99 1.440988 5 H s
# 43 1.382306 2 C s 82 -1.257095 3 C dxx
# 129 -1.229703 8 H s 14 1.214130 1 C s
# 119 -1.193093 7 H s 40 -1.174498 2 C px
# 7 -1.074364 1 C px 109 -1.067074 6 H s
#
# Vector 145 Occ=0.000000D+00 E= 4.542822D+00
# MO Center= 2.8D-01, -1.5D-01, 1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.437524 2 C s 72 -2.236433 3 C s
# 68 2.176790 3 C s 14 1.523863 1 C s
# 99 -1.299860 5 H s 89 -1.289207 4 H s
# 83 1.024970 3 C dxy 39 -1.016218 2 C s
# 150 -0.893735 10 H s 140 -0.815660 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.821577D+00
# MO Center= -4.8D-02, -6.7D-02, 1.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.290632 2 C s 14 -1.923259 1 C s
# 36 -1.545911 2 C px 7 -1.331406 1 C px
# 39 -1.264616 2 C s 68 0.973748 3 C s
# 24 -0.925469 1 C dxx 6 -0.878838 1 C s
# 53 0.816641 2 C dxx 40 -0.697913 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.938261D+00
# MO Center= 5.2D-01, -1.0D-01, -7.5D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.754282 2 C s 72 -2.372766 3 C s
# 14 -2.181097 1 C s 35 1.355304 2 C s
# 64 -1.136400 3 C s 38 1.119723 2 C pz
# 58 1.099562 2 C dzz 10 1.058295 1 C s
# 82 -0.971464 3 C dxx 56 0.948762 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.036085D+00
# MO Center= 1.0D+00, -7.5D-01, 8.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.097477 5 H s 65 1.086894 3 C px
# 90 -0.974687 4 H s 102 0.878928 5 H px
# 73 -0.859220 3 C px 66 0.753011 3 C py
# 93 0.735349 4 H py 78 0.682337 3 C dxz
# 89 0.610941 4 H s 79 -0.597035 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.066827D+00
# MO Center= -3.7D-01, 2.4D-01, -4.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 1.226110 9 H s 37 -1.134259 2 C py
# 8 -1.079199 1 C py 149 -0.941848 10 H s
# 129 -0.885425 8 H s 54 -0.804302 2 C dxy
# 19 0.697643 1 C dxy 133 -0.685762 8 H py
# 143 -0.686964 9 H py 89 -0.593682 4 H s
#
# Vector 150 Occ=0.000000D+00 E= 5.103413D+00
# MO Center= -1.2D+00, 6.2D-01, -2.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.324530 2 C s 72 -2.386989 3 C s
# 9 -1.434402 1 C pz 39 -1.174636 2 C s
# 22 -1.113338 1 C dyz 55 -1.081926 2 C dxz
# 109 -1.003386 6 H s 20 0.917416 1 C dxz
# 119 0.788076 7 H s 14 -0.765529 1 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.118073D+00
# MO Center= -3.2D-01, 2.1D-01, -3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.965740 1 C py 43 0.928843 2 C s
# 19 -0.680499 1 C dxy 37 -0.672137 2 C py
# 140 -0.633239 9 H s 133 0.622553 8 H py
# 143 -0.625509 9 H py 54 0.580008 2 C dxy
# 48 -0.573033 2 C dxy 38 -0.559253 2 C pz
#
# Vector 152 Occ=0.000000D+00 E= 8.771751D+00
# MO Center= 6.3D-01, -2.5D-01, 3.0D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.555006 3 C s 39 4.730206 2 C s
# 68 4.155148 3 C s 35 3.713902 2 C s
# 10 -2.746808 1 C s 76 -2.486481 3 C dxx
# 79 -2.498134 3 C dyy 81 -2.494194 3 C dzz
# 50 -1.905914 2 C dyy 52 -1.907806 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825313D+00
# MO Center= -1.0D+00, 3.0D-01, -3.1D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.615556 1 C s 6 6.367778 1 C s
# 18 -3.051064 1 C dxx 21 -3.052041 1 C dyy
# 23 -3.050918 1 C dzz 29 -2.389817 1 C dzz
# 24 -2.368854 1 C dxx 27 -2.358904 1 C dyy
# 35 2.209256 2 C s 39 2.165329 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.855658D+00
# MO Center= 5.4D-01, -7.4D-02, 8.1D-02, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.929578 2 C s 68 -5.242428 3 C s
# 35 4.470113 2 C s 64 -3.814718 3 C s
# 10 -2.455893 1 C s 50 -2.387282 2 C dyy
# 52 -2.378927 2 C dzz 47 -2.364196 2 C dxx
# 56 -2.170847 2 C dyy 53 -2.125576 2 C dxx
#
# Vector 155 Occ=0.000000D+00 E= 3.475067D+01
# MO Center= 8.8D-01, -5.0D-01, 5.9D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.865506 3 C s 64 5.790620 3 C s
# 60 -4.190652 3 C s 39 2.610166 2 C s
# 81 -2.557705 3 C dzz 76 -2.526855 3 C dxx
# 79 -2.538201 3 C dyy 87 -2.440250 3 C dzz
# 59 2.374017 3 C s 72 -2.334507 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509678D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.015047 1 C s 6 5.620786 1 C s
# 2 -4.278832 1 C s 24 -2.640880 1 C dxx
# 18 -2.620168 1 C dxx 21 -2.603264 1 C dyy
# 23 -2.599646 1 C dzz 29 -2.534275 1 C dzz
# 27 -2.487244 1 C dyy 1 2.410036 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.542474D+01
# MO Center= 2.7D-01, 2.0D-01, -2.6D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.829316 2 C s 35 4.668484 2 C s
# 10 -4.292222 1 C s 31 -4.136251 2 C s
# 68 -3.962902 3 C s 53 -2.923632 2 C dxx
# 56 -2.910393 2 C dyy 58 -2.822167 2 C dzz
# 50 -2.533666 2 C dyy 52 -2.533377 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.996 0.996 1.000 0.994 0.984 0.987 0.996 0.994 0.997 0.991
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.991 0.992 0.968 0.997 0.960 0.963 0.993 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.872 0.893 0.987 0.984 0.944 0.961 0.955 0.972 0.989
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.956 0.993 0.942 0.964 0.996 0.987 0.996 0.994 0.989 0.995
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.997 0.992 0.989 0.999 0.892 0.891 0.992 0.947 0.565
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.768 0.984 0.665 0.704 0.662 0.836 0.894 0.955 0.984 0.978
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.995 0.999 0.997 0.997 0.994 0.995 0.991 0.990 0.995 0.995
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.996 0.996 0.997 0.989 0.976 0.968 0.986 0.969 0.975 0.992
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.996 0.994 0.992 0.992 0.998 0.998 0.997 0.930 0.923 0.986
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.990 0.905 0.906 1.000 0.991 0.995 0.999 0.999 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 0.998 0.949 0.903 0.963 0.851 0.863 0.957 0.999 0.997 0.994
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.974 0.971 0.985 0.956 0.935 0.910 0.946 0.984 0.966 0.995
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 124 125 126 127 128 129 130
# overlap 0.998 0.994 0.998 0.995 0.992 0.997 0.998 0.994 0.994 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 134 136 137 138 139 140
# overlap 0.955 0.952 0.970 0.691 0.710 0.996 0.997 0.999 0.981 0.978
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.998 0.998 1.000 0.999 1.000 1.000 0.999 0.999 1.000
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.999 0.986 0.998 0.985 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7538 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.03814339 y = -0.00743780 z = 0.02040507
#
# moments of inertia (a.u.)
# ------------------
# 95.620442616780 43.264774887744 -49.921454521103
# 43.264774887744 200.040977916496 34.899071671727
# -49.921454521103 34.899071671727 192.578986163667
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.006417 -0.871747 0.806976 0.058355
# 1 0 1 0 0.042504 0.512166 -0.465932 -0.003730
# 1 0 0 1 -0.142925 -0.743435 0.533129 0.067381
#
# 2 2 0 0 -15.906386 -58.170727 -54.145561 96.409902
# 2 1 1 0 0.343164 13.955190 11.778742 -25.390768
# 2 1 0 1 0.079754 -15.973819 -14.102371 30.155943
# 2 0 2 0 -15.621543 -25.353299 -23.004295 32.736051
# 2 0 1 1 -0.099237 11.308457 10.311236 -21.718930
# 2 0 0 2 -16.413294 -28.408074 -23.928525 35.923304
#
# Line search:
# step= 1.00 grad=-8.0D-04 hess= 3.3D-04 energy= -118.516413 mode=downhill
# new step= 1.21 predicted energy= -118.516427
#
# --------
# Step 1
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -1.17533506 0.30404260 -0.30547548
# 2 C 6.0000 0.35748563 0.26677916 -0.33849732
# 3 C 6.0000 0.95989800 -0.59904293 0.71753601
# 4 H 1.0000 0.49312266 -1.53663581 0.98474049
# 5 H 1.0000 1.96845667 -0.42587453 1.06413664
# 6 H 1.0000 -1.57490204 0.95244616 -1.08649051
# 7 H 1.0000 -1.53540712 0.67828156 0.65173973
# 8 H 1.0000 -1.59840066 -0.68945304 -0.45719347
# 9 H 1.0000 0.75048854 1.28012580 -0.22850120
# 10 H 1.0000 0.68169738 -0.09198298 -1.32662890
#
# Atomic Mass
# -----------
#
# C 12.000000
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 75.8243917231
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0705753286 -0.0045727899 0.0816023620
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 163.9
# Time prior to 1st pass: 163.9
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231634
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.5164230631 -1.94D+02 2.03D-05 9.03D-06 174.6
# 1.72D-05 8.64D-06
# d= 0,ls=0.0,diis 2 -118.5164282826 -5.22D-06 5.17D-06 6.32D-07 185.4
# 4.22D-06 6.23D-07
# d= 0,ls=0.0,diis 3 -118.5164282881 -5.42D-09 2.63D-06 7.22D-07 196.1
# 2.36D-06 6.78D-07
#
#
# Total DFT energy = -118.516428288061
# One electron energy = -307.640013488145
# Coulomb energy = 132.189200245955
# Exchange-Corr. energy = -18.890006768940
# Nuclear repulsion energy = 75.824391723068
#
# Numeric. integr. density = 24.999994157625
#
# Total iterative time = 32.2s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017785D+01
# MO Center= 9.6D-01, -5.9D-01, 7.1D-01, r^2= 4.4D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.562841 3 C s 60 0.451443 3 C s
# 68 0.060552 3 C s 30 0.048152 2 C s
# 31 0.038607 2 C s 64 0.034421 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017619D+01
# MO Center= 3.6D-01, 2.6D-01, -3.3D-01, r^2= 4.4D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.563167 2 C s 31 0.451406 2 C s
# 39 0.072108 2 C s 59 -0.048192 3 C s
# 60 -0.038577 3 C s 35 0.028642 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016230D+01
# MO Center= -1.2D+00, 3.0D-01, -3.1D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565152 1 C s 2 0.453121 1 C s
# 10 0.063361 1 C s 6 0.032336 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.880589D-01
# MO Center= 9.0D-02, 7.2D-02, -9.5D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340257 2 C s 64 0.249868 3 C s
# 6 0.247391 1 C s 31 -0.125936 2 C s
# 39 0.110979 2 C s 68 0.091166 3 C s
# 2 -0.090675 1 C s 60 -0.088607 3 C s
# 30 -0.084534 2 C s 10 0.083769 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.801493D-01
# MO Center= -1.8D-01, -8.9D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.333665 1 C s 64 -0.333551 3 C s
# 68 -0.139493 3 C s 10 0.138181 1 C s
# 2 -0.121405 1 C s 60 0.117040 3 C s
# 36 -0.090749 2 C px 109 0.083778 6 H s
# 1 -0.080999 1 C s 99 -0.078420 5 H s
#
# Vector 6 Occ=1.000000D+00 E=-5.865256D-01
# MO Center= 2.7D-01, -6.5D-02, 2.5D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.289446 2 C s 64 -0.243618 3 C s
# 6 -0.170708 1 C s 68 -0.121987 3 C s
# 39 0.113383 2 C s 149 0.105007 10 H s
# 139 0.104078 9 H s 31 -0.101032 2 C s
# 89 -0.098829 4 H s 138 0.086532 9 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.629112D-01
# MO Center= 2.4D-01, 5.2D-02, 1.6D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.170280 2 C py 139 0.141485 9 H s
# 8 0.131537 1 C py 33 0.121191 2 C py
# 65 0.119768 3 C px 99 0.113921 5 H s
# 149 -0.107314 10 H s 66 0.101671 3 C py
# 138 0.097594 9 H s 89 -0.095379 4 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.450781D-01
# MO Center= -4.1D-02, 1.0D-01, -1.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.178388 2 C pz 9 0.172722 1 C pz
# 65 -0.163736 3 C px 109 -0.137446 6 H s
# 149 -0.133290 10 H s 34 0.125304 2 C pz
# 99 -0.124970 5 H s 5 0.124031 1 C pz
# 61 -0.114357 3 C px 13 0.097362 1 C pz
#
# Vector 9 Occ=1.000000D+00 E=-4.120278D-01
# MO Center= -8.3D-02, -3.3D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.174211 3 C py 89 -0.170589 4 H s
# 8 -0.153616 1 C py 129 0.151774 8 H s
# 88 -0.125269 4 H s 62 0.124173 3 C py
# 36 0.121575 2 C px 4 -0.109241 1 C py
# 7 -0.109330 1 C px 70 0.108858 3 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.675662D-01
# MO Center= -4.3D-01, 1.6D-01, -8.4D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.178246 2 C px 7 0.173195 1 C px
# 119 -0.167580 7 H s 8 -0.148033 1 C py
# 118 -0.122644 7 H s 32 -0.119976 2 C px
# 3 0.117487 1 C px 149 -0.116230 10 H s
# 40 -0.113747 2 C px 67 0.111702 3 C pz
#
# Vector 11 Occ=1.000000D+00 E=-3.564759D-01
# MO Center= -3.6D-01, 2.1D-01, -1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.190483 1 C pz 109 -0.189714 6 H s
# 38 -0.165185 2 C pz 5 0.137188 1 C pz
# 108 -0.135757 6 H s 13 0.134614 1 C pz
# 119 0.126700 7 H s 65 0.120375 3 C px
# 34 -0.115164 2 C pz 67 0.113560 3 C pz
#
# Vector 12 Occ=1.000000D+00 E=-3.469911D-01
# MO Center= -2.7D-02, 1.3D-01, -8.3D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.195490 9 H s 37 0.163606 2 C py
# 129 0.155692 8 H s 7 -0.153613 1 C px
# 36 0.148209 2 C px 138 0.139971 9 H s
# 8 -0.119208 1 C py 33 0.116347 2 C py
# 140 0.112839 9 H s 41 0.111991 2 C py
#
# Vector 13 Occ=1.000000D+00 E=-2.078776D-01
# MO Center= 8.6D-01, -4.8D-01, 5.8D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.316496 3 C pz 67 0.299075 3 C pz
# 70 0.218904 3 C py 66 0.201033 3 C py
# 63 0.195488 3 C pz 69 -0.185578 3 C px
# 65 -0.166688 3 C px 150 0.155308 10 H s
# 149 0.132722 10 H s 62 0.131702 3 C py
#
# Vector 14 Occ=0.000000D+00 E=-5.465544D-03
# MO Center= -9.1D-02, 2.1D-01, -4.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.383970 1 C s 43 1.239678 2 C s
# 151 -1.047465 10 H s 101 -0.948959 5 H s
# 111 -0.915428 6 H s 121 -0.817220 7 H s
# 72 0.796110 3 C s 131 -0.773980 8 H s
# 141 -0.713190 9 H s 44 0.488373 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.488225D-02
# MO Center= 1.8D-01, 1.7D-01, 3.7D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.963364 1 C s 43 -4.354328 2 C s
# 101 2.367482 5 H s 111 -1.662653 6 H s
# 131 -1.462893 8 H s 73 -1.182786 3 C px
# 151 0.974678 10 H s 121 -0.774892 7 H s
# 44 0.664237 2 C px 141 0.639293 9 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.689597D-02
# MO Center= 2.0D-01, -5.4D-01, 2.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.041263 2 C s 72 -2.979677 3 C s
# 14 -2.338965 1 C s 91 2.179461 4 H s
# 141 -1.835228 9 H s 111 -1.214964 6 H s
# 131 0.914869 8 H s 151 -0.896147 10 H s
# 101 0.785630 5 H s 121 0.666105 7 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.278109D-02
# MO Center= 5.0D-02, 2.8D-01, -4.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.158804 10 H s 43 -2.612172 2 C s
# 141 -1.961445 9 H s 14 1.890656 1 C s
# 121 -1.879393 7 H s 45 1.287851 2 C py
# 72 1.010504 3 C s 46 0.905986 2 C pz
# 101 -0.804874 5 H s 131 0.741984 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.409944D-02
# MO Center= -1.2D-01, 4.2D-01, -2.6D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.085163 2 C s 72 -5.745509 3 C s
# 14 -4.114139 1 C s 111 3.548454 6 H s
# 101 3.447008 5 H s 141 -2.893226 9 H s
# 74 -1.843275 3 C py 91 -1.836410 4 H s
# 46 1.345225 2 C pz 121 -1.022837 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.189947D-02
# MO Center= -3.4D-01, -4.4D-01, 2.4D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.888590 4 H s 101 -3.870985 5 H s
# 111 3.609269 6 H s 121 -3.008130 7 H s
# 73 2.817185 3 C px 72 -2.556473 3 C s
# 141 2.403591 9 H s 17 2.288950 1 C pz
# 151 -2.095954 10 H s 14 1.998738 1 C s
#
# Vector 20 Occ=0.000000D+00 E= 5.589575D-02
# MO Center= -8.5D-01, -3.0D-01, 7.1D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.417944 8 H s 121 -3.656005 7 H s
# 151 -2.946044 10 H s 141 2.782802 9 H s
# 16 1.630139 1 C py 46 -1.365874 2 C pz
# 45 -1.279479 2 C py 17 0.942914 1 C pz
# 72 0.937357 3 C s 43 -0.930907 2 C s
#
# Vector 21 Occ=0.000000D+00 E= 7.647555D-02
# MO Center= -3.3D-02, 1.3D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.982942 2 C s 72 -7.134245 3 C s
# 14 -4.946482 1 C s 46 3.390770 2 C pz
# 45 -3.048308 2 C py 44 -2.053528 2 C px
# 73 1.649303 3 C px 75 1.457836 3 C pz
# 141 1.403105 9 H s 16 1.391841 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 8.565407D-02
# MO Center= 1.7D-02, -2.8D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.395688 2 C s 14 -3.048960 1 C s
# 15 -2.137842 1 C px 44 -1.536333 2 C px
# 141 1.404035 9 H s 72 -1.369733 3 C s
# 121 -1.057328 7 H s 91 1.022646 4 H s
# 75 -0.985446 3 C pz 16 0.951065 1 C py
#
# Vector 23 Occ=0.000000D+00 E= 9.985077D-02
# MO Center= 2.4D-01, -2.6D-02, 4.5D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.485545 2 C s 14 -10.983493 1 C s
# 72 -8.753432 3 C s 15 -4.071492 1 C px
# 75 3.152139 3 C pz 141 2.696732 9 H s
# 46 2.426858 2 C pz 44 -2.274538 2 C px
# 151 2.154179 10 H s 45 -2.010185 2 C py
#
# Vector 24 Occ=0.000000D+00 E= 1.077758D-01
# MO Center= 4.2D-01, 6.2D-01, -2.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.031483 3 C s 46 -2.306628 2 C pz
# 44 -2.275336 2 C px 91 -1.963789 4 H s
# 45 1.944962 2 C py 101 1.898584 5 H s
# 111 -1.887592 6 H s 131 1.786378 8 H s
# 68 1.389866 3 C s 17 1.168503 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.228874D-01
# MO Center= -4.5D-01, 1.5D-01, -4.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.662944 2 C s 14 5.838953 1 C s
# 131 -3.764626 8 H s 101 -2.934799 5 H s
# 111 -2.397227 6 H s 15 -2.169245 1 C px
# 16 -1.772717 1 C py 68 -1.614253 3 C s
# 73 1.541341 3 C px 10 -1.416563 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.265580D-01
# MO Center= 2.0D-03, 1.2D-01, 8.2D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.876499 2 C s 131 5.236152 8 H s
# 14 4.803776 1 C s 72 -4.756067 3 C s
# 121 -4.543845 7 H s 16 4.371176 1 C py
# 45 -4.169598 2 C py 44 3.891001 2 C px
# 75 3.675089 3 C pz 17 2.860806 1 C pz
#
# Vector 27 Occ=0.000000D+00 E= 1.315859D-01
# MO Center= -1.3D-01, -5.3D-01, 1.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.804126 1 C s 44 7.620454 2 C px
# 15 6.292447 1 C px 91 -5.430962 4 H s
# 74 -5.008122 3 C py 43 -4.352490 2 C s
# 121 3.951419 7 H s 46 3.320118 2 C pz
# 131 2.848503 8 H s 72 -2.772072 3 C s
#
# Vector 28 Occ=0.000000D+00 E= 1.350373D-01
# MO Center= 2.4D-01, -8.6D-02, 8.9D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.091557 2 C s 72 -14.021633 3 C s
# 14 -7.497291 1 C s 141 -4.078041 9 H s
# 151 -3.858357 10 H s 91 3.020482 4 H s
# 121 2.986594 7 H s 17 -2.178542 1 C pz
# 101 2.168941 5 H s 131 2.062980 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.390784D-01
# MO Center= 7.1D-02, 3.9D-01, -1.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.433217 1 C s 43 -13.344955 2 C s
# 72 -10.631567 3 C s 44 10.048360 2 C px
# 15 4.754814 1 C px 101 4.086626 5 H s
# 111 -4.063562 6 H s 74 -3.883682 3 C py
# 73 -3.743751 3 C px 17 -3.482652 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.456188D-01
# MO Center= 7.9D-02, -2.4D-02, -4.5D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.148053 1 C s 43 -11.928570 2 C s
# 151 5.916193 10 H s 141 -4.952358 9 H s
# 45 4.163090 2 C py 46 3.372763 2 C pz
# 44 2.847170 2 C px 15 2.332434 1 C px
# 91 2.111591 4 H s 121 -1.945309 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.561294D-01
# MO Center= 1.0D+00, -2.8D-01, 5.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.183332 1 C s 72 -8.276706 3 C s
# 101 -6.816410 5 H s 73 6.417241 3 C px
# 43 -5.940223 2 C s 45 -5.133753 2 C py
# 91 4.570800 4 H s 15 3.860033 1 C px
# 141 3.824449 9 H s 75 2.770060 3 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.672317D-01
# MO Center= -6.2D-01, 2.3D-01, -7.2D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.578604 2 C s 72 -30.417807 3 C s
# 111 7.646351 6 H s 46 6.245223 2 C pz
# 75 5.240099 3 C pz 14 -4.679648 1 C s
# 74 -4.378853 3 C py 73 4.122053 3 C px
# 45 -4.057695 2 C py 17 3.628819 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.736630D-01
# MO Center= 3.3D-01, -6.5D-01, 2.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.121827 1 C s 43 -15.565632 2 C s
# 101 -6.263525 5 H s 91 5.991248 4 H s
# 73 5.255828 3 C px 15 4.024542 1 C px
# 74 3.762042 3 C py 141 3.761502 9 H s
# 68 3.371925 3 C s 151 -3.098419 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.844441D-01
# MO Center= -4.4D-01, -1.8D-01, 1.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.272338 1 C s 45 -4.195572 2 C py
# 141 3.492406 9 H s 151 -3.435153 10 H s
# 43 -3.196716 2 C s 131 2.675094 8 H s
# 121 -2.428775 7 H s 44 2.377876 2 C px
# 46 -2.366276 2 C pz 90 -2.012011 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.925655D-01
# MO Center= -5.9D-01, 2.3D-01, 3.0D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.952559 3 C s 43 -5.026462 2 C s
# 14 -4.728361 1 C s 46 -4.697659 2 C pz
# 74 3.464347 3 C py 44 -3.397911 2 C px
# 131 2.789702 8 H s 121 -2.576383 7 H s
# 16 2.496461 1 C py 151 -2.360412 10 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.061177D-01
# MO Center= -3.8D-01, -4.9D-02, -3.0D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.156007 3 C s 43 -8.709275 2 C s
# 46 -3.255109 2 C pz 73 -2.934800 3 C px
# 121 2.580231 7 H s 150 -2.493035 10 H s
# 130 2.376890 8 H s 17 -2.343537 1 C pz
# 75 -2.163171 3 C pz 131 -1.948938 8 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.393562D-01
# MO Center= -2.6D-01, 9.5D-03, -1.5D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.929643 2 C s 14 -20.583199 1 C s
# 72 -14.847588 3 C s 73 6.171672 3 C px
# 44 -5.982274 2 C px 15 -5.076058 1 C px
# 45 -4.507374 2 C py 101 -3.969047 5 H s
# 75 3.581107 3 C pz 150 -3.083205 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.614649D-01
# MO Center= 4.0D-01, 5.5D-02, 3.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.696033 2 C s 14 -22.253473 1 C s
# 72 -13.679311 3 C s 46 5.921341 2 C pz
# 74 -5.695217 3 C py 73 -5.105920 3 C px
# 101 4.828252 5 H s 15 -4.338115 1 C px
# 100 4.067391 5 H s 140 -3.965560 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.752138D-01
# MO Center= -3.5D-01, 1.2D-01, -8.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 21.494873 1 C s 72 -6.985892 3 C s
# 39 -6.868913 2 C s 10 6.830299 1 C s
# 43 -5.918187 2 C s 44 4.449013 2 C px
# 130 -3.632437 8 H s 120 -3.497386 7 H s
# 68 3.227246 3 C s 46 3.060459 2 C pz
#
# Vector 40 Occ=0.000000D+00 E= 2.957300D-01
# MO Center= -9.3D-02, -5.8D-02, -6.3D-02, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.330823 2 C s 72 -14.897173 3 C s
# 10 -6.226086 1 C s 73 5.864975 3 C px
# 14 -5.611485 1 C s 45 -4.464896 2 C py
# 75 4.388804 3 C pz 111 3.523143 6 H s
# 101 -3.460286 5 H s 39 2.831668 2 C s
#
# Vector 41 Occ=0.000000D+00 E= 3.280586D-01
# MO Center= 1.5D-01, 3.3D-01, -4.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.452500 2 C s 72 -22.637160 3 C s
# 39 6.569583 2 C s 140 -5.590725 9 H s
# 150 -5.601999 10 H s 68 -3.686248 3 C s
# 75 3.423593 3 C pz 151 -3.394085 10 H s
# 141 -3.338789 9 H s 120 -3.260121 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.049575D-01
# MO Center= -2.4D-01, 2.5D-01, -3.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.585606 2 C s 14 4.977258 1 C s
# 10 3.534739 1 C s 35 -2.610278 2 C s
# 44 2.044909 2 C px 120 -1.843243 7 H s
# 6 -1.754476 1 C s 130 -1.641985 8 H s
# 56 -1.444082 2 C dyy 58 -1.434715 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.166043D-01
# MO Center= 1.7D-01, -3.4D-02, 5.4D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.734107 2 C s 68 -7.834974 3 C s
# 72 -6.505351 3 C s 14 -3.163659 1 C s
# 64 2.968432 3 C s 46 2.467981 2 C pz
# 130 -1.970712 8 H s 111 1.920760 6 H s
# 16 -1.651584 1 C py 82 1.657341 3 C dxx
#
# Vector 44 Occ=0.000000D+00 E= 4.251093D-01
# MO Center= -5.7D-01, 3.3D-01, -3.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.119486 3 C s 120 -2.332724 7 H s
# 68 -2.249063 3 C s 10 1.964473 1 C s
# 140 -1.972332 9 H s 45 1.932413 2 C py
# 141 -1.916669 9 H s 150 1.919810 10 H s
# 130 1.761022 8 H s 16 1.500974 1 C py
#
# Vector 45 Occ=0.000000D+00 E= 4.315926D-01
# MO Center= -1.7D-01, -6.7D-02, 1.2D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.033501 1 C s 43 -5.740018 2 C s
# 72 3.914974 3 C s 91 3.742492 4 H s
# 14 3.716129 1 C s 74 3.613051 3 C py
# 101 -3.182143 5 H s 73 3.002814 3 C px
# 110 -2.640910 6 H s 90 2.597553 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.780025D-01
# MO Center= 1.4D-01, -1.5D-01, -5.5D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.815922 1 C s 72 6.689792 3 C s
# 39 -5.038202 2 C s 43 -4.174527 2 C s
# 46 -3.579110 2 C pz 45 -3.447896 2 C py
# 6 -2.553123 1 C s 141 2.488600 9 H s
# 151 -2.468866 10 H s 16 2.248057 1 C py
#
# Vector 47 Occ=0.000000D+00 E= 4.863171D-01
# MO Center= 4.9D-01, -3.2D-01, 7.5D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.429820 3 C s 68 -3.394677 3 C s
# 43 -3.029481 2 C s 45 2.420758 2 C py
# 100 -2.311791 5 H s 101 -2.166585 5 H s
# 16 -1.884966 1 C py 91 -1.703897 4 H s
# 64 1.554733 3 C s 90 -1.418171 4 H s
#
# Vector 48 Occ=0.000000D+00 E= 5.073214D-01
# MO Center= 1.4D-01, -3.9D-01, 4.1D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.118217 1 C s 39 -10.766855 2 C s
# 68 7.660331 3 C s 14 -5.691429 1 C s
# 72 -3.592531 3 C s 43 3.499643 2 C s
# 6 -3.218668 1 C s 35 3.107794 2 C s
# 64 -2.788490 3 C s 150 2.648733 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.279161D-01
# MO Center= 7.4D-02, -4.7D-02, 2.1D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.039068 3 C s 14 7.506149 1 C s
# 43 -5.074222 2 C s 44 4.501323 2 C px
# 72 -3.858443 3 C s 39 -2.891676 2 C s
# 64 -2.487435 3 C s 17 -2.401356 1 C pz
# 40 -2.329248 2 C px 101 2.239385 5 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.373987D-01
# MO Center= 2.6D-01, -3.1D-01, 3.2D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.336875 1 C s 14 -3.450281 1 C s
# 72 2.609092 3 C s 41 -2.025218 2 C py
# 71 1.837068 3 C pz 40 1.822153 2 C px
# 44 -1.665137 2 C px 6 -1.444428 1 C s
# 75 -1.355285 3 C pz 45 1.298858 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.465911D-01
# MO Center= -5.4D-02, 1.8D-01, 3.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.147031 1 C s 39 -7.133944 2 C s
# 72 5.895601 3 C s 68 -4.485923 3 C s
# 73 -3.315559 3 C px 6 -2.868590 1 C s
# 45 2.496495 2 C py 14 -2.469789 1 C s
# 91 -2.470879 4 H s 17 -2.373925 1 C pz
#
# Vector 52 Occ=0.000000D+00 E= 5.584905D-01
# MO Center= 4.5D-01, 4.3D-01, -3.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.009714 2 C s 39 5.922841 2 C s
# 72 -5.743282 3 C s 131 -2.483577 8 H s
# 68 2.355966 3 C s 140 -2.145586 9 H s
# 46 1.905883 2 C pz 10 1.880588 1 C s
# 35 -1.881658 2 C s 150 -1.621347 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.609380D-01
# MO Center= -1.6D-01, -7.4D-03, -2.6D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.129526 3 C s 14 3.089156 1 C s
# 10 3.026244 1 C s 43 -3.011110 2 C s
# 111 2.240555 6 H s 11 -2.172485 1 C px
# 72 -2.162253 3 C s 39 1.945427 2 C s
# 141 -1.895354 9 H s 15 1.715562 1 C px
#
# Vector 54 Occ=0.000000D+00 E= 5.670227D-01
# MO Center= -5.4D-01, 3.7D-01, -4.6D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.632172 2 C s 14 -3.893521 1 C s
# 10 -3.255602 1 C s 110 2.963671 6 H s
# 44 -2.911928 2 C px 12 -2.590509 1 C py
# 39 2.338634 2 C s 40 2.033555 2 C px
# 15 -1.983498 1 C px 150 -1.951299 10 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.799962D-01
# MO Center= -8.7D-01, -1.3D-01, -1.0D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.152256 1 C s 91 -2.906883 4 H s
# 130 -2.776649 8 H s 131 2.714811 8 H s
# 13 -2.450403 1 C pz 73 -2.366996 3 C px
# 101 2.267195 5 H s 14 2.089929 1 C s
# 44 2.002054 2 C px 121 -1.945526 7 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.835799D-01
# MO Center= -3.1D-01, 1.4D-01, -2.7D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.952208 2 C s 43 12.464707 2 C s
# 68 -6.983491 3 C s 72 -6.858796 3 C s
# 14 -4.814348 1 C s 35 -4.205141 2 C s
# 140 -3.400294 9 H s 150 -3.256470 10 H s
# 11 -2.947901 1 C px 56 -2.256935 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.883999D-01
# MO Center= -2.6D-02, 1.4D-01, -2.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.916222 2 C s 151 -2.364102 10 H s
# 42 2.261367 2 C pz 11 -2.181429 1 C px
# 14 1.697724 1 C s 43 -1.688195 2 C s
# 15 1.592744 1 C px 40 -1.469951 2 C px
# 13 1.446650 1 C pz 46 -1.295268 2 C pz
#
# Vector 58 Occ=0.000000D+00 E= 6.083304D-01
# MO Center= 8.0D-01, -4.7D-01, 6.6D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.178376 1 C s 43 -4.921343 2 C s
# 10 4.805655 1 C s 100 -4.363852 5 H s
# 90 3.656842 4 H s 73 3.396142 3 C px
# 69 2.909375 3 C px 46 -2.447167 2 C pz
# 17 2.343436 1 C pz 140 2.274915 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.285552D-01
# MO Center= 5.4D-01, -2.9D-01, 1.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.905729 2 C s 39 11.983032 2 C s
# 14 -11.806897 1 C s 68 -7.750382 3 C s
# 10 -3.343301 1 C s 150 -3.309483 10 H s
# 71 3.043571 3 C pz 44 -2.783739 2 C px
# 69 2.694174 3 C px 15 -2.512338 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.446554D-01
# MO Center= 1.4D-01, -1.2D-01, 1.5D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.419668 1 C s 43 -10.667550 2 C s
# 10 8.525948 1 C s 72 7.241740 3 C s
# 39 7.064882 2 C s 68 -6.897775 3 C s
# 40 3.708348 2 C px 110 -3.064712 6 H s
# 130 -3.076595 8 H s 70 -3.045994 3 C py
#
# Vector 61 Occ=0.000000D+00 E= 6.922667D-01
# MO Center= -4.6D-01, 2.2D-01, -1.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.368943 3 C s 43 14.329983 2 C s
# 14 11.639412 1 C s 10 -4.815559 1 C s
# 68 4.544187 3 C s 120 -3.450082 7 H s
# 130 -3.263119 8 H s 73 3.182966 3 C px
# 75 3.093890 3 C pz 11 -3.000857 1 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.336522D-01
# MO Center= -1.2D-02, 1.9D-01, -3.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.848208 2 C s 39 -15.343195 2 C s
# 14 -14.871570 1 C s 72 -13.219127 3 C s
# 10 10.300970 1 C s 35 4.318943 2 C s
# 40 3.910685 2 C px 15 -3.476474 1 C px
# 68 3.430407 3 C s 140 -3.040125 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.782229D-01
# MO Center= -7.3D-02, 5.2D-02, -2.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.607666 2 C s 39 -5.158699 2 C s
# 14 -4.611234 1 C s 72 -3.795245 3 C s
# 68 2.614545 3 C s 10 2.491257 1 C s
# 12 -1.960526 1 C py 69 1.706571 3 C px
# 99 -1.607514 5 H s 41 1.589899 2 C py
#
# Vector 64 Occ=0.000000D+00 E= 7.848715D-01
# MO Center= -1.2D-01, 2.0D-01, 2.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.063751 2 C s 14 -5.479278 1 C s
# 39 -4.675996 2 C s 10 3.631738 1 C s
# 72 -2.078865 3 C s 42 -1.855133 2 C pz
# 13 1.743803 1 C pz 70 1.501338 3 C py
# 6 -1.250997 1 C s 41 -1.207206 2 C py
#
# Vector 65 Occ=0.000000D+00 E= 8.358603D-01
# MO Center= -4.0D-01, 1.7D-02, 3.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.430299 3 C s 72 -3.243366 3 C s
# 43 3.189256 2 C s 10 -1.763397 1 C s
# 42 -1.173737 2 C pz 40 -1.080050 2 C px
# 45 -0.978853 2 C py 13 0.906537 1 C pz
# 150 -0.883118 10 H s 69 0.694312 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.027376D-01
# MO Center= -4.7D-02, -2.4D-01, 2.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.017252 3 C s 43 -3.557040 2 C s
# 10 3.007945 1 C s 68 -2.595224 3 C s
# 70 1.716684 3 C py 89 1.627011 4 H s
# 69 1.307476 3 C px 41 -1.263948 2 C py
# 6 -1.071280 1 C s 91 -1.067986 4 H s
#
# Vector 67 Occ=0.000000D+00 E= 9.223225D-01
# MO Center= 5.2D-01, -4.9D-01, 5.0D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.844370 3 C px 39 2.554895 2 C s
# 40 -2.402044 2 C px 99 -2.060908 5 H s
# 72 -1.849190 3 C s 101 1.746522 5 H s
# 73 -1.631032 3 C px 70 1.588217 3 C py
# 10 -1.543968 1 C s 44 1.285948 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.353671D-01
# MO Center= 7.2D-02, -7.5D-02, -3.1D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.128556 2 C s 42 1.550697 2 C pz
# 10 -1.284757 1 C s 41 -1.216431 2 C py
# 71 1.137174 3 C pz 68 -1.030891 3 C s
# 13 -0.993645 1 C pz 109 -0.988086 6 H s
# 11 -0.958783 1 C px 119 0.857319 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.604881D-01
# MO Center= 5.9D-01, -4.7D-01, 5.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.111929 2 C s 72 -2.623101 3 C s
# 10 -1.410090 1 C s 39 1.338511 2 C s
# 71 -1.299340 3 C pz 40 -1.037606 2 C px
# 140 -0.984312 9 H s 11 -0.936833 1 C px
# 25 -0.935905 1 C dxy 74 -0.926132 3 C py
#
# Vector 70 Occ=0.000000D+00 E= 1.010819D+00
# MO Center= 3.3D-02, -1.2D-01, 4.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.977028 2 C s 14 3.049837 1 C s
# 41 -2.416237 2 C py 43 -2.368065 2 C s
# 12 1.968626 1 C py 10 -1.836920 1 C s
# 35 -1.616532 2 C s 56 -1.578260 2 C dyy
# 129 1.472026 8 H s 139 1.469054 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.045075D+00
# MO Center= -6.1D-02, 1.9D-01, -1.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.707745 3 C s 39 -4.364177 2 C s
# 41 2.270992 2 C py 69 -1.974639 3 C px
# 73 1.808901 3 C px 10 1.679226 1 C s
# 71 -1.626777 3 C pz 64 -1.600774 3 C s
# 13 -1.591318 1 C pz 101 -1.541025 5 H s
#
# Vector 72 Occ=0.000000D+00 E= 1.075685D+00
# MO Center= 3.4D-01, -6.8D-02, 4.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.552497 2 C s 10 -4.181653 1 C s
# 14 2.500303 1 C s 68 -1.943122 3 C s
# 41 1.522224 2 C py 6 1.491395 1 C s
# 35 -1.415878 2 C s 70 -1.377356 3 C py
# 140 -1.347990 9 H s 72 -1.252000 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.118828D+00
# MO Center= -4.1D-01, 1.7D-01, -2.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.270821 1 C s 43 -4.028270 2 C s
# 14 3.505321 1 C s 6 -2.735388 1 C s
# 29 -2.354628 1 C dzz 68 2.233235 3 C s
# 40 -2.101688 2 C px 27 -1.997709 1 C dyy
# 41 1.752056 2 C py 44 1.533747 2 C px
#
# Vector 74 Occ=0.000000D+00 E= 1.131077D+00
# MO Center= -5.5D-01, 1.8D-01, -2.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.938627 2 C s 42 5.079745 2 C pz
# 68 -4.780408 3 C s 13 -3.983351 1 C pz
# 72 2.534680 3 C s 70 -2.141499 3 C py
# 149 1.759624 10 H s 119 1.729179 7 H s
# 35 -1.699007 2 C s 12 -1.676476 1 C py
#
# Vector 75 Occ=0.000000D+00 E= 1.152123D+00
# MO Center= -1.2D-01, 1.1D-01, 3.7D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 3.000981 2 C pz 64 -2.667642 3 C s
# 12 2.605212 1 C py 39 2.505136 2 C s
# 41 -2.337656 2 C py 43 -2.265354 2 C s
# 82 -2.236077 3 C dxx 72 2.214331 3 C s
# 45 1.944979 2 C py 68 1.729036 3 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.168488D+00
# MO Center= -3.5D-01, 3.0D-01, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.430705 3 C s 64 -2.102041 3 C s
# 72 -1.947598 3 C s 39 -1.860099 2 C s
# 82 -1.369962 3 C dxx 12 -1.341276 1 C py
# 85 -1.314869 3 C dyy 87 -1.268156 3 C dzz
# 120 1.234276 7 H s 10 -1.081337 1 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.193730D+00
# MO Center= -7.7D-02, -6.3D-02, -1.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.376563 2 C s 41 3.212187 2 C py
# 10 -2.660505 1 C s 72 -2.473343 3 C s
# 14 -1.923607 1 C s 139 -1.709856 9 H s
# 42 1.541207 2 C pz 11 -1.492811 1 C px
# 29 1.495321 1 C dzz 12 -1.352928 1 C py
#
# Vector 78 Occ=0.000000D+00 E= 1.207985D+00
# MO Center= -2.4D-01, 1.5D-01, -1.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.592501 3 C s 10 -4.576112 1 C s
# 64 -2.996947 3 C s 43 -2.367322 2 C s
# 6 2.150744 1 C s 85 -1.937951 3 C dyy
# 27 1.835049 1 C dyy 87 -1.806991 3 C dzz
# 82 -1.742854 3 C dxx 129 -1.682129 8 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.218977D+00
# MO Center= 1.1D-01, -2.3D-02, 7.2D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.214479 3 C s 14 3.049615 1 C s
# 43 -2.973898 2 C s 71 -2.389186 3 C pz
# 10 -2.289251 1 C s 149 1.952449 10 H s
# 39 -1.857379 2 C s 41 1.845801 2 C py
# 85 -1.744382 3 C dyy 64 -1.671037 3 C s
#
# Vector 80 Occ=0.000000D+00 E= 1.255109D+00
# MO Center= -4.0D-01, -3.5D-02, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.101839 1 C s 39 -4.644621 2 C s
# 11 4.170247 1 C px 43 -4.009924 2 C s
# 68 3.256969 3 C s 6 -2.725461 1 C s
# 27 -2.558766 1 C dyy 72 2.440279 3 C s
# 29 -2.184833 1 C dzz 71 -1.849559 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.284330D+00
# MO Center= 2.4D-01, -2.6D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.547291 2 C px 10 3.193437 1 C s
# 39 -2.865845 2 C s 43 -2.073014 2 C s
# 24 1.840001 1 C dxx 90 -1.744526 4 H s
# 11 1.662844 1 C px 100 1.637674 5 H s
# 73 -1.503087 3 C px 14 1.141988 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.305212D+00
# MO Center= -3.3D-01, 1.6D-02, -4.1D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.054406 3 C s 39 -8.602149 2 C s
# 72 -5.520454 3 C s 10 -3.958685 1 C s
# 71 -2.768557 3 C pz 69 -2.639985 3 C px
# 41 2.427021 2 C py 42 -2.321063 2 C pz
# 13 -2.182719 1 C pz 40 -2.166545 2 C px
#
# Vector 83 Occ=0.000000D+00 E= 1.333265D+00
# MO Center= -1.7D-01, 1.9D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.321366 2 C px 10 1.604871 1 C s
# 54 1.536189 2 C dxy 68 1.483050 3 C s
# 85 -1.452172 3 C dyy 44 -1.367148 2 C px
# 82 -1.359696 3 C dxx 58 1.211838 2 C dzz
# 120 -1.199168 7 H s 43 -1.101169 2 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.355728D+00
# MO Center= 2.4D-01, 1.8D-01, -2.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.410520 2 C s 43 -4.067766 2 C s
# 35 -3.162402 2 C s 40 -2.834919 2 C px
# 56 -2.396338 2 C dyy 53 -2.002212 2 C dxx
# 72 1.855904 3 C s 57 -1.735626 2 C dyz
# 58 -1.711186 2 C dzz 109 1.629528 6 H s
#
# Vector 85 Occ=0.000000D+00 E= 1.386406D+00
# MO Center= -3.2D-01, 1.5D-01, -5.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.665154 2 C s 99 2.408154 5 H s
# 82 -2.225102 3 C dxx 41 -2.159941 2 C py
# 14 -1.757478 1 C s 150 -1.742452 10 H s
# 12 -1.704974 1 C py 64 -1.702216 3 C s
# 109 1.679018 6 H s 24 -1.661844 1 C dxx
#
# Vector 86 Occ=0.000000D+00 E= 1.405300D+00
# MO Center= 2.0D-01, -9.1D-02, 2.3D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.959635 1 C s 68 3.787780 3 C s
# 64 -2.956326 3 C s 87 -2.475262 3 C dzz
# 109 2.372820 6 H s 29 -2.253197 1 C dzz
# 82 -2.250142 3 C dxx 72 -2.226772 3 C s
# 6 -2.156292 1 C s 85 -2.090583 3 C dyy
#
# Vector 87 Occ=0.000000D+00 E= 1.419767D+00
# MO Center= 2.1D-01, 1.5D-01, 8.8D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.669154 2 C s 43 3.878931 2 C s
# 11 -2.562842 1 C px 14 -2.330431 1 C s
# 41 2.156529 2 C py 140 -2.110147 9 H s
# 72 -2.073010 3 C s 100 1.957733 5 H s
# 24 -1.925345 1 C dxx 69 -1.929683 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.453951D+00
# MO Center= -5.9D-01, -7.3D-03, -1.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.552093 1 C s 119 4.072140 7 H s
# 29 -3.306384 1 C dzz 43 -2.955812 2 C s
# 39 -2.917690 2 C s 72 2.442514 3 C s
# 6 -2.408890 1 C s 28 -2.146967 1 C dyz
# 13 -2.056528 1 C pz 149 -1.949074 10 H s
#
# Vector 89 Occ=0.000000D+00 E= 1.455689D+00
# MO Center= 1.4D-01, 1.6D-01, 3.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.007776 2 C s 43 5.743114 2 C s
# 10 -4.483561 1 C s 27 2.658160 1 C dyy
# 6 2.314147 1 C s 72 -2.171332 3 C s
# 99 -2.094835 5 H s 14 -2.067410 1 C s
# 100 -2.041359 5 H s 109 -1.879721 6 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.464666D+00
# MO Center= 5.8D-03, 2.6D-01, -3.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.954683 2 C s 10 -6.710570 1 C s
# 43 4.298489 2 C s 68 -2.997355 3 C s
# 58 -2.674050 2 C dzz 72 -2.545184 3 C s
# 35 -2.250906 2 C s 83 -2.250000 3 C dxy
# 110 2.090396 6 H s 57 1.931266 2 C dyz
#
# Vector 91 Occ=0.000000D+00 E= 1.478262D+00
# MO Center= -1.7D-01, -9.4D-02, 6.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.188967 2 C s 10 -4.289438 1 C s
# 72 -4.107080 3 C s 129 -2.621122 8 H s
# 89 -2.500332 4 H s 27 2.328421 1 C dyy
# 28 2.278592 1 C dyz 6 2.044441 1 C s
# 90 -2.005703 4 H s 12 -1.729497 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.509072D+00
# MO Center= 4.7D-01, -3.9D-01, 4.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.652712 1 C s 39 -7.347325 2 C s
# 68 7.212161 3 C s 6 -4.161295 1 C s
# 56 3.680784 2 C dyy 27 -3.634979 1 C dyy
# 35 3.560794 2 C s 129 3.383120 8 H s
# 24 -2.705665 1 C dxx 53 2.376559 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.520596D+00
# MO Center= 1.3D-01, 2.0D-01, -2.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.528620 2 C s 14 -9.103092 1 C s
# 68 -6.540831 3 C s 39 4.761412 2 C s
# 10 3.432741 1 C s 6 -3.092650 1 C s
# 40 2.861821 2 C px 140 -2.601050 9 H s
# 15 -2.485204 1 C px 150 -2.112439 10 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.555594D+00
# MO Center= -5.9D-02, 6.1D-02, -7.9D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.241090 2 C s 10 8.576123 1 C s
# 72 -8.229251 3 C s 39 -8.097007 2 C s
# 35 5.659581 2 C s 58 4.824585 2 C dzz
# 68 4.772827 3 C s 149 -4.295754 10 H s
# 53 3.802466 2 C dxx 89 3.260385 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.568809D+00
# MO Center= -3.9D-02, 2.3D-02, -1.6D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.661913 3 C s 10 -5.998612 1 C s
# 72 -5.115178 3 C s 43 4.573371 2 C s
# 14 -3.139286 1 C s 85 -2.485976 3 C dyy
# 119 2.166040 7 H s 57 2.092783 2 C dyz
# 39 1.874041 2 C s 110 1.701733 6 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.598523D+00
# MO Center= -4.9D-01, 9.0D-02, -2.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.919951 1 C s 39 -4.272035 2 C s
# 43 4.103572 2 C s 139 -3.955436 9 H s
# 54 3.759390 2 C dxy 25 3.590715 1 C dxy
# 35 2.822790 2 C s 56 2.784001 2 C dyy
# 6 -2.247589 1 C s 27 -2.176731 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 1.632963D+00
# MO Center= -4.5D-01, 1.9D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.654121 2 C s 14 8.957757 1 C s
# 35 -5.667653 2 C s 43 -4.682937 2 C s
# 68 -4.381504 3 C s 56 -4.227837 2 C dyy
# 53 -4.125777 2 C dxx 58 -4.041139 2 C dzz
# 6 3.955091 1 C s 11 -2.813179 1 C px
#
# Vector 98 Occ=0.000000D+00 E= 1.695234D+00
# MO Center= -9.2D-02, -3.3D-01, 2.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.286227 2 C s 72 -5.006335 3 C s
# 99 5.014765 5 H s 82 -4.460910 3 C dxx
# 68 3.896677 3 C s 64 -3.567210 3 C s
# 139 -3.033854 9 H s 56 3.007646 2 C dyy
# 109 -2.750239 6 H s 6 2.521646 1 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.743094D+00
# MO Center= 2.0D-01, 1.4D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.699886 2 C s 72 -4.470840 3 C s
# 55 -4.314595 2 C dxz 89 -3.797317 4 H s
# 68 3.575242 3 C s 26 -3.456225 1 C dxz
# 83 2.834724 3 C dxy 42 -2.718803 2 C pz
# 85 2.255385 3 C dyy 119 -2.106493 7 H s
#
# Vector 100 Occ=0.000000D+00 E= 2.587057D+00
# MO Center= -7.6D-01, 2.2D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.667650 8 H s 119 2.546501 7 H s
# 139 -2.105510 9 H s 149 1.860845 10 H s
# 12 -1.720196 1 C py 41 1.674887 2 C py
# 13 -1.328349 1 C pz 16 1.187702 1 C py
# 42 1.146966 2 C pz 45 -1.005600 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.656987D+00
# MO Center= -4.2D-01, 2.8D-01, -1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.450181 2 C s 72 -5.018495 3 C s
# 39 -4.145733 2 C s 109 -3.168634 6 H s
# 14 -2.453845 1 C s 99 -2.436953 5 H s
# 139 1.437612 9 H s 74 -1.361107 3 C py
# 13 -1.274888 1 C pz 68 1.233939 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 2.718756D+00
# MO Center= 7.3D-01, -6.0D-01, 4.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.395677 4 H s 72 3.148086 3 C s
# 43 -2.435011 2 C s 99 2.179395 5 H s
# 64 -2.051150 3 C s 149 -1.687081 10 H s
# 70 1.354116 3 C py 82 -1.240435 3 C dxx
# 39 -1.230270 2 C s 85 -1.227315 3 C dyy
#
# Vector 103 Occ=0.000000D+00 E= 2.763432D+00
# MO Center= 2.9D-01, -1.6D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.462441 1 C s 43 -2.835830 2 C s
# 39 2.775685 2 C s 10 -2.458545 1 C s
# 109 2.240318 6 H s 149 -1.814640 10 H s
# 99 -1.716898 5 H s 119 1.451885 7 H s
# 89 -1.065688 4 H s 129 1.042945 8 H s
#
# Vector 104 Occ=0.000000D+00 E= 2.814384D+00
# MO Center= 4.1D-01, -2.6D-01, 3.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.524630 2 C s 14 -3.264431 1 C s
# 89 -3.277525 4 H s 139 3.256666 9 H s
# 72 -2.022862 3 C s 129 -1.953843 8 H s
# 109 -1.814528 6 H s 99 1.790652 5 H s
# 69 -1.593189 3 C px 73 1.505733 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.866340D+00
# MO Center= 2.5D-01, 8.8D-02, 7.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -2.426960 9 H s 99 2.386161 5 H s
# 109 -1.830253 6 H s 41 1.796084 2 C py
# 69 -1.753771 3 C px 129 1.566044 8 H s
# 73 1.289590 3 C px 141 1.275183 9 H s
# 101 -1.215647 5 H s 45 -1.208014 2 C py
#
# Vector 106 Occ=0.000000D+00 E= 2.881442D+00
# MO Center= 1.1D-01, 2.8D-01, -6.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.751960 10 H s 43 2.940069 2 C s
# 39 -2.702756 2 C s 139 2.485582 9 H s
# 119 -1.905201 7 H s 148 -1.253204 10 H s
# 109 1.212096 6 H s 35 -1.135104 2 C s
# 151 -1.103952 10 H s 13 1.089961 1 C pz
#
# Vector 107 Occ=0.000000D+00 E= 2.928250D+00
# MO Center= -4.2D-02, -5.8D-02, 2.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.566965 1 C s 43 -3.728366 2 C s
# 99 3.314427 5 H s 119 3.003499 7 H s
# 129 2.598947 8 H s 64 -2.412270 3 C s
# 10 -1.914599 1 C s 35 1.749062 2 C s
# 53 1.678933 2 C dxx 6 -1.560956 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.002436D+00
# MO Center= -6.6D-02, -9.1D-02, 3.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.290863 8 H s 89 2.123805 4 H s
# 119 -1.839188 7 H s 10 1.608132 1 C s
# 6 1.315899 1 C s 14 -1.320464 1 C s
# 64 -1.194164 3 C s 109 -1.077317 6 H s
# 86 1.033452 3 C dyz 24 1.027130 1 C dxx
#
# Vector 109 Occ=0.000000D+00 E= 3.087854D+00
# MO Center= 9.1D-02, 5.9D-02, -3.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.709480 2 C s 72 -2.529905 3 C s
# 109 -2.255466 6 H s 14 -1.788637 1 C s
# 99 -1.678191 5 H s 89 -1.497128 4 H s
# 68 0.995202 3 C s 86 -0.994410 3 C dyz
# 64 0.880500 3 C s 13 -0.822228 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.192398D+00
# MO Center= -6.9D-01, 1.6D-01, -5.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.017667 7 H s 13 -1.303529 1 C pz
# 39 -1.189526 2 C s 129 -1.138663 8 H s
# 26 1.081023 1 C dxz 109 -1.029443 6 H s
# 149 1.024250 10 H s 28 -0.882316 1 C dyz
# 41 0.882743 2 C py 72 -0.784367 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.219214D+00
# MO Center= -4.6D-01, -2.4D-02, -6.1D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.393229 3 C s 129 -1.397575 8 H s
# 43 -1.362251 2 C s 109 1.341595 6 H s
# 25 1.252629 1 C dxy 39 1.254043 2 C s
# 12 -0.944660 1 C py 19 -0.921882 1 C dxy
# 10 -0.729797 1 C s 119 0.687455 7 H s
#
# Vector 112 Occ=0.000000D+00 E= 3.254848D+00
# MO Center= 4.5D-01, -4.9D-02, -2.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.265453 4 H s 139 1.847442 9 H s
# 39 -1.295281 2 C s 129 1.226630 8 H s
# 149 -1.208297 10 H s 42 -1.029095 2 C pz
# 70 0.991151 3 C py 83 -0.913106 3 C dxy
# 41 -0.900845 2 C py 66 0.752671 3 C py
#
# Vector 113 Occ=0.000000D+00 E= 3.296981D+00
# MO Center= 4.8D-01, -2.4D-01, 3.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.499022 1 C s 119 -1.349836 7 H s
# 43 -1.183980 2 C s 84 1.185136 3 C dxz
# 39 -1.140798 2 C s 78 -0.993645 3 C dxz
# 14 0.956134 1 C s 149 -0.923391 10 H s
# 40 0.853856 2 C px 53 0.810599 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.315116D+00
# MO Center= 5.6D-01, -3.8D-01, 2.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.114812 1 C s 68 -1.788641 3 C s
# 72 1.518476 3 C s 64 1.396152 3 C s
# 40 1.043957 2 C px 83 -1.041599 3 C dxy
# 43 -1.027961 2 C s 77 1.025854 3 C dxy
# 6 -1.017454 1 C s 82 0.977002 3 C dxx
#
# Vector 115 Occ=0.000000D+00 E= 3.376512D+00
# MO Center= 5.3D-01, -3.5D-01, 4.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.192942 1 C s 149 -1.428274 10 H s
# 42 -1.208025 2 C pz 41 -1.094363 2 C py
# 40 1.012273 2 C px 39 -0.927288 2 C s
# 129 -0.886014 8 H s 11 0.850131 1 C px
# 85 0.830290 3 C dyy 99 0.809660 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.415230D+00
# MO Center= 3.2D-01, -2.5D-01, 3.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.189177 3 C s 39 -2.851433 2 C s
# 72 -2.277179 3 C s 42 -2.242324 2 C pz
# 10 -1.530995 1 C s 149 -1.398817 10 H s
# 6 1.321282 1 C s 43 1.257418 2 C s
# 38 -1.081492 2 C pz 84 1.084969 3 C dxz
#
# Vector 117 Occ=0.000000D+00 E= 3.448625D+00
# MO Center= -4.6D-01, 2.4D-01, -3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.333596 2 C s 10 -5.469159 1 C s
# 11 -3.667490 1 C px 40 -3.377508 2 C px
# 7 -1.760458 1 C px 53 1.625923 2 C dxx
# 24 -1.533125 1 C dxx 36 -1.480162 2 C px
# 72 -1.330224 3 C s 44 1.291254 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.478134D+00
# MO Center= -3.0D-01, -2.3D-02, -2.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.781172 5 H s 25 1.424927 1 C dxy
# 65 -1.422607 3 C px 41 -1.163570 2 C py
# 139 1.095548 9 H s 10 -1.008764 1 C s
# 64 -0.971489 3 C s 8 -0.959669 1 C py
# 83 -0.947880 3 C dxy 105 -0.950513 5 H px
#
# Vector 119 Occ=0.000000D+00 E= 3.486650D+00
# MO Center= 2.4D-01, -1.4D-01, 2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.408878 3 C s 39 -2.732541 2 C s
# 129 -2.213070 8 H s 41 2.003104 2 C py
# 6 1.666437 1 C s 71 -1.629536 3 C pz
# 66 1.564096 3 C py 57 1.497543 2 C dyz
# 27 1.449594 1 C dyy 38 -1.451351 2 C pz
#
# Vector 120 Occ=0.000000D+00 E= 3.547381D+00
# MO Center= -6.8D-01, 2.3D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.790252 3 C s 43 -2.111412 2 C s
# 42 1.807028 2 C pz 13 -1.755322 1 C pz
# 99 1.505208 5 H s 26 -1.496678 1 C dxz
# 28 -1.295765 1 C dyz 139 1.290001 9 H s
# 64 -1.215069 3 C s 40 1.201753 2 C px
#
# Vector 121 Occ=0.000000D+00 E= 3.561767D+00
# MO Center= -5.9D-01, 2.2D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 -2.308771 7 H s 9 2.104463 1 C pz
# 129 1.797804 8 H s 8 1.580757 1 C py
# 72 -1.539111 3 C s 57 1.469630 2 C dyz
# 41 1.333696 2 C py 13 1.296674 1 C pz
# 89 -1.279165 4 H s 127 1.131774 7 H pz
#
# Vector 122 Occ=0.000000D+00 E= 3.575073D+00
# MO Center= -1.3D-02, 1.6D-01, -2.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.703428 9 H s 41 -2.345173 2 C py
# 37 -2.065166 2 C py 149 -2.038752 10 H s
# 119 -1.430127 7 H s 129 1.424202 8 H s
# 12 1.362018 1 C py 72 1.338206 3 C s
# 89 1.335851 4 H s 43 -1.273514 2 C s
#
# Vector 123 Occ=0.000000D+00 E= 3.633475D+00
# MO Center= -3.1D-01, 2.3D-01, -2.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.928608 2 C dxy 109 -2.696600 6 H s
# 28 -2.063710 1 C dyz 139 -1.647078 9 H s
# 9 -1.528677 1 C pz 12 1.311790 1 C py
# 25 1.312177 1 C dxy 6 1.275859 1 C s
# 13 -1.281937 1 C pz 35 1.209081 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.643574D+00
# MO Center= -2.0D-02, 1.2D-01, -2.3D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.729742 7 H s 139 2.480308 9 H s
# 56 -2.074221 2 C dyy 29 -1.853090 1 C dzz
# 26 1.734657 1 C dxz 6 -1.566590 1 C s
# 9 -1.423675 1 C pz 37 -1.329659 2 C py
# 127 -1.005921 7 H pz 65 -0.998860 3 C px
#
# Vector 125 Occ=0.000000D+00 E= 3.647098D+00
# MO Center= 1.0D-01, 1.6D-01, -1.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.918811 2 C s 68 -2.626191 3 C s
# 6 2.608267 1 C s 129 -2.500406 8 H s
# 40 2.447183 2 C px 149 -2.380520 10 H s
# 14 -2.103901 1 C s 58 2.035960 2 C dzz
# 43 2.013580 2 C s 27 1.928947 1 C dyy
#
# Vector 126 Occ=0.000000D+00 E= 3.672420D+00
# MO Center= -4.3D-01, 2.1D-01, -2.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.339179 6 H s 129 -2.551139 8 H s
# 8 -2.262110 1 C py 28 2.069703 1 C dyz
# 25 1.889724 1 C dxy 9 1.550933 1 C pz
# 12 -1.543875 1 C py 89 -1.507758 4 H s
# 26 -1.392672 1 C dxz 56 -1.309677 2 C dyy
#
# Vector 127 Occ=0.000000D+00 E= 3.759190D+00
# MO Center= -7.1D-02, -3.7D-02, 1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 3.659030 5 H s 43 -3.314194 2 C s
# 82 -2.968125 3 C dxx 64 -2.680656 3 C s
# 72 2.303492 3 C s 57 -2.170525 2 C dyz
# 89 1.947700 4 H s 119 -1.879151 7 H s
# 149 1.769199 10 H s 83 -1.467929 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.801900D+00
# MO Center= 3.1D-01, 4.2D-02, 8.6D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.033302 4 H s 55 3.015129 2 C dxz
# 85 -2.259807 3 C dyy 149 2.142027 10 H s
# 83 -2.024978 3 C dxy 84 1.627027 3 C dxz
# 64 -1.535868 3 C s 66 1.410191 3 C py
# 65 1.369074 3 C px 109 1.338996 6 H s
#
# Vector 129 Occ=0.000000D+00 E= 3.823684D+00
# MO Center= -1.1D+00, 1.4D-01, -2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.793242 2 C s 99 -2.048419 5 H s
# 72 -2.027005 3 C s 82 1.451638 3 C dxx
# 64 1.101101 3 C s 65 0.986435 3 C px
# 14 -0.934286 1 C s 84 0.857871 3 C dxz
# 57 0.832213 2 C dyz 83 0.768577 3 C dxy
#
# Vector 130 Occ=0.000000D+00 E= 3.882687D+00
# MO Center= 2.2D-04, 2.0D-01, -3.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.834243 2 C s 14 -5.471116 1 C s
# 72 -2.261950 3 C s 11 1.566818 1 C px
# 140 -1.347280 9 H s 7 1.329893 1 C px
# 15 -1.305599 1 C px 40 1.311124 2 C px
# 36 1.159404 2 C px 150 -1.138755 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.940653D+00
# MO Center= 4.3D-01, 8.2D-02, -1.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.877450 2 C py 99 0.870624 5 H s
# 149 0.874517 10 H s 139 -0.742779 9 H s
# 43 -0.647116 2 C s 58 -0.648675 2 C dzz
# 156 0.648050 10 H py 55 0.635935 2 C dxz
# 72 0.633920 3 C s 65 -0.620503 3 C px
#
# Vector 132 Occ=0.000000D+00 E= 3.950154D+00
# MO Center= 4.8D-01, -4.8D-01, 4.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.394687 2 C s 139 -1.224743 9 H s
# 14 -1.116192 1 C s 72 -1.118931 3 C s
# 99 1.007486 5 H s 82 -0.786167 3 C dxx
# 65 -0.769740 3 C px 84 -0.773372 3 C dxz
# 109 -0.749047 6 H s 9 -0.732065 1 C pz
#
# Vector 133 Occ=0.000000D+00 E= 3.983750D+00
# MO Center= 6.5D-01, -2.0D-01, 2.0D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.863445 2 C s 26 -0.698667 1 C dxz
# 8 -0.651837 1 C py 103 -0.637603 5 H py
# 119 0.640476 7 H s 109 0.598905 6 H s
# 106 0.571164 5 H py 89 -0.516199 4 H s
# 82 0.507114 3 C dxx 13 -0.493789 1 C pz
#
# Vector 134 Occ=0.000000D+00 E= 3.993705D+00
# MO Center= 9.0D-01, -9.0D-01, 8.2D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.185754 1 C s 43 -1.571677 2 C s
# 94 0.778331 4 H pz 78 0.703553 3 C dxz
# 84 -0.694143 3 C dxz 97 -0.695422 4 H pz
# 104 -0.599608 5 H pz 86 -0.568398 3 C dyz
# 107 0.565068 5 H pz 44 0.534528 2 C px
#
# Vector 135 Occ=0.000000D+00 E= 4.005151D+00
# MO Center= 3.8D-01, 2.1D-01, -1.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.879648 2 C s 83 -1.152339 3 C dxy
# 89 1.085840 4 H s 99 0.903604 5 H s
# 64 -0.772508 3 C s 58 -0.750148 2 C dzz
# 35 -0.744427 2 C s 57 -0.679857 2 C dyz
# 85 -0.643174 3 C dyy 14 0.621602 1 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.050657D+00
# MO Center= -4.2D-01, 1.6D-01, -3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.113089 1 C s 55 -1.039567 2 C dxz
# 43 -0.953630 2 C s 99 0.832998 5 H s
# 109 -0.818554 6 H s 84 -0.750220 3 C dxz
# 139 0.702089 9 H s 44 0.645005 2 C px
# 68 -0.640985 3 C s 112 -0.627642 6 H px
#
# Vector 137 Occ=0.000000D+00 E= 4.067123D+00
# MO Center= -5.2D-01, 2.4D-01, -2.3D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.065504 1 C s 41 0.873290 2 C py
# 140 -0.744928 9 H s 145 0.720985 9 H px
# 150 0.709232 10 H s 45 0.642148 2 C py
# 42 0.625965 2 C pz 135 0.623557 8 H px
# 132 -0.610743 8 H px 120 -0.596673 7 H s
#
# Vector 138 Occ=0.000000D+00 E= 4.119031D+00
# MO Center= 3.2D-01, -4.9D-02, 4.9D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.166944 2 C s 68 -2.165427 3 C s
# 35 -1.242472 2 C s 43 -1.131316 2 C s
# 72 1.038900 3 C s 70 -1.033505 3 C py
# 71 1.024671 3 C pz 42 0.980184 2 C pz
# 64 0.869035 3 C s 58 -0.787699 2 C dzz
#
# Vector 139 Occ=0.000000D+00 E= 4.137411D+00
# MO Center= -6.2D-01, 2.0D-01, -1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.571720 1 C s 40 -0.918246 2 C px
# 72 -0.858095 3 C s 11 -0.828526 1 C px
# 28 -0.758436 1 C dyz 99 0.708685 5 H s
# 70 0.689891 3 C py 109 -0.680280 6 H s
# 89 0.594224 4 H s 126 0.562180 7 H py
#
# Vector 140 Occ=0.000000D+00 E= 4.146178D+00
# MO Center= -1.1D+00, 1.5D-01, -6.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.163620 1 C pz 41 -1.128043 2 C py
# 68 -0.789841 3 C s 72 0.788931 3 C s
# 137 -0.730830 8 H pz 14 -0.727024 1 C s
# 134 0.687934 8 H pz 139 0.685355 9 H s
# 116 -0.678134 6 H py 43 -0.644797 2 C s
#
# Vector 141 Occ=0.000000D+00 E= 4.172793D+00
# MO Center= 1.0D-01, 1.6D-01, -2.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.615598 2 C s 43 1.622237 2 C s
# 72 -1.612671 3 C s 14 1.487648 1 C s
# 42 -1.208359 2 C pz 89 0.984047 4 H s
# 83 -0.920803 3 C dxy 109 -0.902165 6 H s
# 11 -0.853917 1 C px 41 0.769339 2 C py
#
# Vector 142 Occ=0.000000D+00 E= 4.213495D+00
# MO Center= -2.0D-02, 1.2D-01, 2.0D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.536910 2 C s 10 -1.776521 1 C s
# 68 -1.735801 3 C s 69 1.014612 3 C px
# 41 -0.940605 2 C py 40 -0.914770 2 C px
# 35 -0.885250 2 C s 12 0.871262 1 C py
# 42 0.832957 2 C pz 71 0.831782 3 C pz
#
# Vector 143 Occ=0.000000D+00 E= 4.241927D+00
# MO Center= -3.6D-02, 2.6D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.769340 2 C s 68 -2.322080 3 C s
# 14 1.510045 1 C s 43 1.350623 2 C s
# 11 -0.985789 1 C px 99 0.939272 5 H s
# 42 0.912084 2 C pz 130 -0.837928 8 H s
# 120 -0.772116 7 H s 29 0.757665 1 C dzz
#
# Vector 144 Occ=0.000000D+00 E= 4.334801D+00
# MO Center= -8.4D-01, 2.1D-01, -2.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.960615 1 C s 99 1.437733 5 H s
# 43 1.377713 2 C s 82 -1.257107 3 C dxx
# 129 -1.210422 8 H s 119 -1.181756 7 H s
# 14 1.166431 1 C s 40 -1.145915 2 C px
# 7 -1.077728 1 C px 11 1.041634 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.531530D+00
# MO Center= 2.6D-01, -1.5D-01, 1.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.564970 2 C s 72 -2.265286 3 C s
# 68 2.022809 3 C s 14 1.540763 1 C s
# 89 -1.251335 4 H s 99 -1.255291 5 H s
# 83 0.991430 3 C dxy 150 -0.935521 10 H s
# 39 -0.920989 2 C s 140 -0.845157 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.815047D+00
# MO Center= -5.9D-02, -6.9D-02, 1.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.205651 2 C s 14 -1.927441 1 C s
# 36 -1.543579 2 C px 7 -1.331510 1 C px
# 39 -1.223006 2 C s 24 -0.923268 1 C dxx
# 68 0.920498 3 C s 6 -0.868654 1 C s
# 53 0.809614 2 C dxx 40 -0.705907 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.928989D+00
# MO Center= 5.3D-01, -1.0D-01, -9.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.772116 2 C s 72 -2.395331 3 C s
# 14 -2.184761 1 C s 35 1.354598 2 C s
# 64 -1.137360 3 C s 38 1.128703 2 C pz
# 58 1.096463 2 C dzz 10 1.042743 1 C s
# 82 -0.971634 3 C dxx 39 -0.964551 2 C s
#
# Vector 148 Occ=0.000000D+00 E= 5.029204D+00
# MO Center= 1.0D+00, -7.7D-01, 8.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.102371 5 H s 65 1.073737 3 C px
# 90 -0.987344 4 H s 102 0.881236 5 H px
# 73 -0.856073 3 C px 66 0.771083 3 C py
# 93 0.753102 4 H py 78 0.693355 3 C dxz
# 89 0.621967 4 H s 79 -0.601874 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.064720D+00
# MO Center= -2.9D-01, 2.8D-01, -4.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -1.214240 9 H s 37 1.167559 2 C py
# 8 1.031675 1 C py 149 0.961449 10 H s
# 129 0.866594 8 H s 54 0.761830 2 C dxy
# 143 0.729214 9 H py 19 -0.667609 1 C dxy
# 133 0.659535 8 H py 45 -0.575532 2 C py
#
# Vector 150 Occ=0.000000D+00 E= 5.103921D+00
# MO Center= -1.2D+00, 6.3D-01, -3.3D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.317191 2 C s 72 -2.379398 3 C s
# 9 -1.410886 1 C pz 39 -1.155799 2 C s
# 22 -1.119255 1 C dyz 55 -1.072982 2 C dxz
# 109 -1.038129 6 H s 20 0.898339 1 C dxz
# 14 -0.760880 1 C s 119 0.749169 7 H s
#
# Vector 151 Occ=0.000000D+00 E= 5.116397D+00
# MO Center= -4.8D-01, 1.9D-01, -2.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.007879 1 C py 43 0.729769 2 C s
# 19 -0.705420 1 C dxy 133 0.658428 8 H py
# 54 0.615591 2 C dxy 119 -0.597327 7 H s
# 37 -0.581200 2 C py 140 -0.583707 9 H s
# 143 -0.571759 9 H py 129 0.558945 8 H s
#
# Vector 152 Occ=0.000000D+00 E= 8.750350D+00
# MO Center= 7.5D-01, -3.8D-01, 4.6D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.103373 3 C s 68 4.949892 3 C s
# 39 3.564044 2 C s 35 2.970457 2 C s
# 76 -2.777553 3 C dxx 79 -2.787328 3 C dyy
# 81 -2.780136 3 C dzz 10 -2.259406 1 C s
# 82 -2.023886 3 C dxx 87 -2.006803 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825781D+00
# MO Center= -1.1D+00, 2.9D-01, -2.9D-01, r^2= 8.3D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.956836 1 C s 6 6.474719 1 C s
# 18 -3.120256 1 C dxx 21 -3.131757 1 C dyy
# 23 -3.130848 1 C dzz 29 -2.477784 1 C dzz
# 24 -2.447379 1 C dxx 27 -2.451878 1 C dyy
# 2 -1.776033 1 C s 35 1.502533 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.845605D+00
# MO Center= 4.9D-01, 6.8D-02, -9.4D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.808837 2 C s 35 5.251662 2 C s
# 68 -4.517026 3 C s 50 -2.770612 2 C dyy
# 47 -2.752119 2 C dxx 52 -2.762790 2 C dzz
# 64 -2.759604 3 C s 56 -2.484892 2 C dyy
# 53 -2.437928 2 C dxx 58 -2.402536 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.473710D+01
# MO Center= 8.9D-01, -5.1D-01, 6.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.919426 3 C s 64 5.809100 3 C s
# 60 -4.207643 3 C s 81 -2.567328 3 C dzz
# 76 -2.536617 3 C dxx 79 -2.548020 3 C dyy
# 39 2.492895 2 C s 87 -2.449941 3 C dzz
# 59 2.383968 3 C s 72 -2.342500 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509567D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.060735 1 C s 6 5.645049 1 C s
# 2 -4.296088 1 C s 24 -2.649588 1 C dxx
# 18 -2.630261 1 C dxx 21 -2.613523 1 C dyy
# 23 -2.609990 1 C dzz 29 -2.541291 1 C dzz
# 27 -2.496212 1 C dyy 1 2.419808 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.541829D+01
# MO Center= 2.8D-01, 2.1D-01, -2.6D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.867552 2 C s 35 4.703147 2 C s
# 10 -4.198508 1 C s 31 -4.162251 2 C s
# 68 -3.921783 3 C s 53 -2.944911 2 C dxx
# 56 -2.925543 2 C dyy 58 -2.836533 2 C dzz
# 50 -2.549315 2 C dyy 52 -2.549288 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017693D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565184 2 C s 31 0.452992 2 C s
# 39 0.072058 2 C s 35 0.029064 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016403D+01
# MO Center= 9.6D-01, -6.0D-01, 7.2D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565381 3 C s 60 0.453703 3 C s
# 68 0.054435 3 C s 64 0.031594 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016189D+01
# MO Center= -1.2D+00, 3.0D-01, -3.1D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565153 1 C s 2 0.453139 1 C s
# 10 0.063287 1 C s 6 0.032308 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.789935D-01
# MO Center= -5.7D-02, 1.5D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349635 2 C s 6 0.273418 1 C s
# 64 0.190533 3 C s 31 -0.128737 2 C s
# 39 0.118220 2 C s 2 -0.100162 1 C s
# 10 0.091863 1 C s 30 -0.086279 2 C s
# 68 0.076802 3 C s 60 -0.070448 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.634947D-01
# MO Center= -2.4D-01, -2.5D-02, 4.9D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.328881 1 C s 64 -0.291621 3 C s
# 10 0.145186 1 C s 68 -0.130625 3 C s
# 2 -0.119950 1 C s 35 -0.117230 2 C s
# 60 0.106291 3 C s 36 -0.094675 2 C px
# 109 0.086879 6 H s 1 -0.079969 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.719476D-01
# MO Center= 4.5D-01, -2.0D-01, 1.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.279500 3 C s 35 0.267461 2 C s
# 68 -0.140966 3 C s 6 -0.131654 1 C s
# 89 -0.120539 4 H s 39 0.105093 2 C s
# 60 0.099739 3 C s 139 0.098316 9 H s
# 88 -0.097622 4 H s 149 0.094001 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.571960D-01
# MO Center= 1.7D-01, 8.7D-02, -1.8D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.172641 2 C py 8 0.142833 1 C py
# 139 0.137864 9 H s 99 0.135872 5 H s
# 33 0.122172 2 C py 65 0.118872 3 C px
# 4 0.102990 1 C py 89 -0.100338 4 H s
# 41 0.096583 2 C py 138 0.096990 9 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.381417D-01
# MO Center= -2.1D-01, 1.7D-01, -1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.191391 1 C pz 38 0.182015 2 C pz
# 109 -0.143495 6 H s 5 0.137975 1 C pz
# 99 -0.131002 5 H s 65 -0.127817 3 C px
# 34 0.124766 2 C pz 149 -0.123356 10 H s
# 119 0.115234 7 H s 13 0.112843 1 C pz
#
# Vector 9 Occ=1.000000D+00 E=-4.065967D-01
# MO Center= -1.2D-01, -3.6D-01, 1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.195625 4 H s 66 -0.163093 3 C py
# 129 -0.157875 8 H s 8 0.156467 1 C py
# 36 -0.131312 2 C px 88 0.129224 4 H s
# 62 -0.122349 3 C py 7 0.116664 1 C px
# 4 0.111656 1 C py 128 -0.111561 8 H s
#
# Vector 10 Occ=1.000000D+00 E=-3.611930D-01
# MO Center= -3.1D-01, 1.5D-01, -1.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.193328 2 C px 7 0.185574 1 C px
# 119 -0.148886 7 H s 8 -0.140278 1 C py
# 32 -0.129237 2 C px 3 0.125937 1 C px
# 40 -0.124449 2 C px 149 -0.123448 10 H s
# 11 0.117902 1 C px 118 -0.108901 7 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.505485D-01
# MO Center= -2.8D-01, 1.9D-01, -1.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.191276 2 C pz 9 0.180158 1 C pz
# 109 -0.178462 6 H s 5 0.129967 1 C pz
# 42 -0.130549 2 C pz 13 0.128389 1 C pz
# 34 -0.128992 2 C pz 108 -0.126696 6 H s
# 119 0.125890 7 H s 66 -0.116514 3 C py
#
# Vector 12 Occ=1.000000D+00 E=-3.440368D-01
# MO Center= 2.7D-02, 1.1D-01, -5.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.195523 9 H s 37 0.166666 2 C py
# 129 0.148940 8 H s 7 -0.138988 1 C px
# 138 0.138652 9 H s 36 0.135768 2 C px
# 89 0.121839 4 H s 33 0.118068 2 C py
# 41 0.114523 2 C py 99 -0.114156 5 H s
#
# Vector 13 Occ=0.000000D+00 E=-6.224948D-02
# MO Center= 8.5D-01, -5.1D-01, 7.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.288181 3 C pz 75 -0.284680 3 C pz
# 14 0.282136 1 C s 150 -0.238785 10 H s
# 67 -0.232515 3 C pz 70 -0.213252 3 C py
# 74 -0.205215 3 C py 69 0.171295 3 C px
# 151 -0.168921 10 H s 63 -0.163355 3 C pz
#
# Vector 14 Occ=0.000000D+00 E=-4.701714D-03
# MO Center= -7.9D-02, 2.0D-01, -5.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.394799 1 C s 43 1.081080 2 C s
# 151 -1.064111 10 H s 72 1.035822 3 C s
# 111 -0.961435 6 H s 101 -0.939783 5 H s
# 131 -0.818860 8 H s 121 -0.769639 7 H s
# 141 -0.751302 9 H s 44 0.465148 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.533764D-02
# MO Center= 3.3D-02, 2.0D-01, -3.3D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.248685 1 C s 43 -5.222249 2 C s
# 101 2.150244 5 H s 131 -1.699950 8 H s
# 111 -1.298675 6 H s 73 -1.213435 3 C px
# 141 1.203252 9 H s 151 1.039095 10 H s
# 121 -0.821739 7 H s 44 0.714487 2 C px
#
# Vector 16 Occ=0.000000D+00 E= 1.756347D-02
# MO Center= 3.9D-01, -6.2D-01, 4.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.845588 2 C s 72 -3.266156 3 C s
# 91 2.148632 4 H s 141 -1.640563 9 H s
# 111 -1.609466 6 H s 101 1.420025 5 H s
# 14 -1.026677 1 C s 15 -0.558413 1 C px
# 131 0.535478 8 H s 17 -0.509604 1 C pz
#
# Vector 17 Occ=0.000000D+00 E= 2.388029D-02
# MO Center= -5.7D-02, 4.0D-01, -5.3D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -3.298756 10 H s 43 3.179531 2 C s
# 14 -2.439091 1 C s 121 1.987987 7 H s
# 141 1.897623 9 H s 45 -1.267493 2 C py
# 72 -1.190687 3 C s 46 -0.870566 2 C pz
# 101 0.761665 5 H s 131 -0.632142 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.412416D-02
# MO Center= -8.2D-02, 4.1D-01, -6.8D-03, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.145147 2 C s 72 -5.678182 3 C s
# 14 -4.187857 1 C s 111 3.541385 6 H s
# 101 3.495040 5 H s 141 -2.962051 9 H s
# 74 -1.843381 3 C py 91 -1.851094 4 H s
# 46 1.340451 2 C pz 15 -1.030861 1 C px
#
# Vector 19 Occ=0.000000D+00 E= 5.168673D-02
# MO Center= -3.3D-01, -5.1D-01, 2.6D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.965890 4 H s 101 -3.901095 5 H s
# 111 3.601545 6 H s 121 -2.920368 7 H s
# 73 2.836916 3 C px 72 -2.499382 3 C s
# 141 2.319309 9 H s 17 2.251433 1 C pz
# 131 -2.101289 8 H s 151 -2.028952 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.597356D-02
# MO Center= -8.5D-01, -2.7D-01, 1.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.351798 8 H s 121 -3.782867 7 H s
# 151 -2.984432 10 H s 141 2.754865 9 H s
# 16 1.582064 1 C py 46 -1.462344 2 C pz
# 72 1.262959 3 C s 45 -1.227517 2 C py
# 43 -1.134977 2 C s 17 0.983034 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.643653D-02
# MO Center= -4.7D-02, 1.3D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.124779 2 C s 72 -7.556510 3 C s
# 14 -4.747501 1 C s 46 3.480515 2 C pz
# 45 -3.088534 2 C py 44 -1.938529 2 C px
# 73 1.665557 3 C px 75 1.580724 3 C pz
# 17 -1.438381 1 C pz 16 1.368176 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.485478D-02
# MO Center= -6.2D-01, 2.7D-02, -1.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.700478 2 C s 14 -7.104323 1 C s
# 72 -5.179850 3 C s 15 -4.104697 1 C px
# 44 -2.453484 2 C px 141 2.450813 9 H s
# 121 -1.947147 7 H s 46 1.855242 2 C pz
# 45 -1.748895 2 C py 73 1.675396 3 C px
#
# Vector 23 Occ=0.000000D+00 E= 1.017720D-01
# MO Center= 5.8D-01, -2.1D-01, 1.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.584609 2 C s 14 -8.650119 1 C s
# 72 -6.896736 3 C s 75 3.252560 3 C pz
# 15 -2.309353 1 C px 74 -1.787946 3 C py
# 141 1.791328 9 H s 46 1.745857 2 C pz
# 151 1.631632 10 H s 73 1.458791 3 C px
#
# Vector 24 Occ=0.000000D+00 E= 1.084043D-01
# MO Center= 2.4D-01, 7.0D-01, -2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.942933 3 C s 46 -2.455859 2 C pz
# 44 -2.390667 2 C px 91 -2.085945 4 H s
# 111 -1.984608 6 H s 131 1.909675 8 H s
# 45 1.858338 2 C py 101 1.652359 5 H s
# 17 1.558187 1 C pz 121 -1.301998 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.234967D-01
# MO Center= -6.7D-01, 1.9D-01, -7.6D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.112207 2 C s 14 5.810325 1 C s
# 131 -4.573808 8 H s 111 -2.467621 6 H s
# 101 -2.383689 5 H s 16 -2.350501 1 C py
# 15 -2.119414 1 C px 17 -1.838314 1 C pz
# 68 -1.428248 3 C s 10 -1.416953 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.282509D-01
# MO Center= 6.2D-01, -2.8D-02, 2.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.781117 2 C s 72 -9.000234 3 C s
# 14 7.110195 1 C s 44 6.368374 2 C px
# 131 5.166754 8 H s 75 4.833162 3 C pz
# 45 -4.323789 2 C py 16 3.838370 1 C py
# 91 -3.429538 4 H s 74 -2.869340 3 C py
#
# Vector 27 Occ=0.000000D+00 E= 1.338238D-01
# MO Center= -4.8D-03, -4.5D-01, 7.4D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.803345 1 C s 43 -8.385819 2 C s
# 44 6.882174 2 C px 15 6.152872 1 C px
# 91 -4.764447 4 H s 74 -4.648752 3 C py
# 121 3.969313 7 H s 46 3.735369 2 C pz
# 45 2.495305 2 C py 16 -2.023209 1 C py
#
# Vector 28 Occ=0.000000D+00 E= 1.367203D-01
# MO Center= -7.4D-02, -2.5D-01, 2.9D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.976340 2 C s 14 -13.290143 1 C s
# 72 -9.153028 3 C s 141 -4.532007 9 H s
# 91 3.656332 4 H s 121 3.451463 7 H s
# 151 -3.239412 10 H s 131 2.015038 8 H s
# 17 -1.925008 1 C pz 101 1.855584 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.404934D-01
# MO Center= 3.1D-01, 3.9D-01, 1.9D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.774866 1 C s 43 -11.660810 2 C s
# 72 -10.887506 3 C s 44 9.636634 2 C px
# 101 4.888843 5 H s 111 -4.546485 6 H s
# 15 4.299601 1 C px 73 -4.180055 3 C px
# 17 -4.071065 1 C pz 74 -3.410537 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.465548D-01
# MO Center= 8.3D-02, 6.7D-02, -5.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.530705 2 C s 14 10.910179 1 C s
# 151 6.127100 10 H s 141 -4.607826 9 H s
# 45 3.845285 2 C py 46 2.895255 2 C pz
# 121 -2.510254 7 H s 91 2.371683 4 H s
# 44 1.943895 2 C px 15 1.753335 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.623785D-01
# MO Center= 8.6D-01, -1.3D-01, 6.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.277473 1 C s 43 -13.109545 2 C s
# 101 -8.022467 5 H s 73 6.989699 3 C px
# 91 5.676666 4 H s 45 -5.562089 2 C py
# 15 5.072389 1 C px 141 5.036482 9 H s
# 72 -4.995623 3 C s 74 3.329296 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.682011D-01
# MO Center= -5.8D-01, 1.5D-01, -2.3D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.345752 2 C s 72 -31.342049 3 C s
# 111 7.619528 6 H s 46 5.921560 2 C pz
# 75 5.418922 3 C pz 45 -4.663486 2 C py
# 73 4.638165 3 C px 74 -4.013445 3 C py
# 17 3.721189 1 C pz 131 -3.377421 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.787242D-01
# MO Center= 3.4D-01, -6.2D-01, 1.5D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.102492 2 C s 14 -10.343595 1 C s
# 72 -6.197702 3 C s 91 -5.192366 4 H s
# 101 4.588832 5 H s 73 -3.697940 3 C px
# 74 -3.671954 3 C py 68 -3.033332 3 C s
# 100 2.481987 5 H s 15 -2.245713 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.869970D-01
# MO Center= -5.3D-01, -2.8D-01, 2.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.038145 2 C s 14 -5.385460 1 C s
# 151 3.877092 10 H s 141 -3.758450 9 H s
# 45 3.678904 2 C py 121 3.140593 7 H s
# 131 -2.962059 8 H s 46 2.842409 2 C pz
# 72 -2.457297 3 C s 68 -2.383528 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.934201D-01
# MO Center= -5.2D-01, 1.5D-01, 2.9D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.297668 3 C s 14 -5.940966 1 C s
# 46 -4.490257 2 C pz 43 -4.299778 2 C s
# 44 -3.738114 2 C px 74 3.358646 3 C py
# 15 -2.626033 1 C px 131 2.577757 8 H s
# 75 -2.528226 3 C pz 16 2.410264 1 C py
#
# Vector 36 Occ=0.000000D+00 E= 2.107527D-01
# MO Center= -2.4D-01, -5.9D-02, -2.3D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.204659 3 C s 43 -11.681494 2 C s
# 46 -3.753086 2 C pz 73 -3.630213 3 C px
# 75 -2.515859 3 C pz 121 2.406584 7 H s
# 17 -2.378634 1 C pz 150 -2.374487 10 H s
# 130 2.231512 8 H s 90 -1.932430 4 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.406541D-01
# MO Center= -2.5D-01, -3.1D-02, -1.8D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.078112 2 C s 14 -21.745710 1 C s
# 72 -13.929716 3 C s 44 -5.964039 2 C px
# 73 5.631279 3 C px 15 -5.298776 1 C px
# 45 -4.282503 2 C py 101 -3.668556 5 H s
# 75 3.351838 3 C pz 150 -3.292307 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.639336D-01
# MO Center= 3.4D-01, 9.2D-02, 2.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.441980 2 C s 14 -23.260874 1 C s
# 72 -13.086639 3 C s 46 5.676309 2 C pz
# 74 -5.448334 3 C py 73 -5.172395 3 C px
# 101 4.916174 5 H s 10 -4.514273 1 C s
# 15 -4.296952 1 C px 100 4.030109 5 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.803872D-01
# MO Center= -3.7D-01, 1.0D-01, -3.6D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 19.661015 1 C s 72 -7.289698 3 C s
# 10 6.919184 1 C s 39 -6.663749 2 C s
# 44 4.265053 2 C px 130 -3.593401 8 H s
# 46 3.410367 2 C pz 120 -3.361592 7 H s
# 68 3.064829 3 C s 110 -2.944325 6 H s
#
# Vector 40 Occ=0.000000D+00 E= 2.987447D-01
# MO Center= 2.3D-02, -7.7D-02, -3.7D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.696498 2 C s 72 -15.885477 3 C s
# 73 6.139601 3 C px 10 -5.626855 1 C s
# 45 -4.703989 2 C py 75 4.604542 3 C pz
# 14 -4.356127 1 C s 101 -3.580235 5 H s
# 111 3.427282 6 H s 90 2.784624 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.303912D-01
# MO Center= 1.7D-01, 3.2D-01, -4.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 40.800163 2 C s 72 -21.555942 3 C s
# 39 7.121304 2 C s 150 -5.658338 10 H s
# 140 -5.542981 9 H s 68 -4.235100 3 C s
# 141 -3.369839 9 H s 151 -3.366383 10 H s
# 75 3.128802 3 C pz 120 -3.127812 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.065749D-01
# MO Center= -2.9D-01, 2.5D-01, -3.9D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.203713 2 C s 14 4.853064 1 C s
# 10 3.982437 1 C s 35 -2.499289 2 C s
# 44 2.001911 2 C px 120 -1.988274 7 H s
# 6 -1.927876 1 C s 130 -1.637825 8 H s
# 17 1.492310 1 C pz 56 -1.381896 2 C dyy
#
# Vector 43 Occ=0.000000D+00 E= 4.189999D-01
# MO Center= 1.0D-01, -1.4D-02, -7.1D-03, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.335172 2 C s 68 -6.978053 3 C s
# 72 -7.011884 3 C s 14 -3.067637 1 C s
# 64 2.675101 3 C s 46 2.315931 2 C pz
# 130 -2.088140 8 H s 111 1.922912 6 H s
# 45 -1.807723 2 C py 16 -1.759613 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.273068D-01
# MO Center= -4.9D-01, 3.6D-01, -2.9D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.092238 3 C s 120 2.317020 7 H s
# 141 2.016930 9 H s 150 -1.960525 10 H s
# 140 1.891402 9 H s 45 -1.673118 2 C py
# 10 -1.652921 1 C s 46 -1.649168 2 C pz
# 130 -1.654846 8 H s 72 -1.566029 3 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.326286D-01
# MO Center= -1.9D-01, -5.0D-02, 9.1D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -6.018646 2 C s 10 5.891843 1 C s
# 72 4.105223 3 C s 14 4.047828 1 C s
# 91 3.667491 4 H s 74 3.578473 3 C py
# 101 -3.151145 5 H s 73 2.936567 3 C px
# 110 -2.672323 6 H s 90 2.544590 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.854002D-01
# MO Center= -4.4D-01, 2.3D-01, -2.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.935447 1 C s 39 -4.418031 2 C s
# 45 -4.121370 2 C py 46 -3.165747 2 C pz
# 16 2.936929 1 C py 68 2.500025 3 C s
# 43 -2.438666 2 C s 6 -2.365263 1 C s
# 141 2.348425 9 H s 151 -2.348818 10 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.999224D-01
# MO Center= 9.7D-01, -6.5D-01, 9.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.062038 3 C s 10 4.902503 1 C s
# 39 -4.848970 2 C s 43 -3.733626 2 C s
# 68 -2.927071 3 C s 101 -2.701684 5 H s
# 100 -2.660426 5 H s 90 -1.747784 4 H s
# 44 -1.663889 2 C px 64 1.627897 3 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.160702D-01
# MO Center= 1.3D-02, -3.3D-01, 1.2D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.051867 1 C s 39 -10.964070 2 C s
# 68 7.194604 3 C s 14 -5.382246 1 C s
# 6 -3.432548 1 C s 35 3.214755 2 C s
# 72 -3.137542 3 C s 43 2.941249 2 C s
# 64 -2.765127 3 C s 150 2.759793 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.336808D-01
# MO Center= -3.0D-01, 1.3D-01, -2.5D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.035100 3 C s 14 6.163199 1 C s
# 43 -4.463132 2 C s 39 -4.341982 2 C s
# 44 4.256695 2 C px 17 -2.900236 1 C pz
# 73 -2.681428 3 C px 101 2.399751 5 H s
# 141 -2.320609 9 H s 111 -2.298855 6 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.496743D-01
# MO Center= -1.2D-02, 3.4D-01, -1.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.123444 1 C s 72 5.641799 3 C s
# 39 -5.148096 2 C s 6 -3.447474 1 C s
# 43 -3.386019 2 C s 68 -3.391865 3 C s
# 45 2.508793 2 C py 14 -2.463705 1 C s
# 41 -2.347740 2 C py 73 -2.338049 3 C px
#
# Vector 51 Occ=0.000000D+00 E= 5.551818D-01
# MO Center= -9.8D-02, -3.2D-01, 1.9D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.741321 3 C s 72 -4.113352 3 C s
# 39 4.016619 2 C s 10 -2.159323 1 C s
# 111 2.036684 6 H s 121 -2.018450 7 H s
# 13 -1.879345 1 C pz 91 1.866827 4 H s
# 17 1.820336 1 C pz 64 -1.712391 3 C s
#
# Vector 52 Occ=0.000000D+00 E= 5.615191D-01
# MO Center= 4.1D-01, 5.3D-01, -4.1D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.208199 2 C s 72 -6.088255 3 C s
# 43 5.959791 2 C s 68 2.889766 3 C s
# 10 2.503686 1 C s 131 -2.484713 8 H s
# 140 -2.297094 9 H s 46 2.134339 2 C pz
# 35 -1.931331 2 C s 150 -1.704075 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.655882D-01
# MO Center= -1.0D+00, 4.7D-01, -3.8D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.799927 2 C s 14 4.596548 1 C s
# 11 -3.170788 1 C px 44 3.106742 2 C px
# 40 -3.011050 2 C px 15 2.700276 1 C px
# 12 2.649307 1 C py 111 2.585816 6 H s
# 110 -2.495813 6 H s 68 2.465772 3 C s
#
# Vector 54 Occ=0.000000D+00 E= 5.762937D-01
# MO Center= -2.2D-01, 9.1D-02, -3.5D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.182481 2 C s 43 5.022439 2 C s
# 10 -3.348697 1 C s 72 -3.023570 3 C s
# 91 3.018729 4 H s 73 2.936179 3 C px
# 14 -2.861118 1 C s 150 -2.758307 10 H s
# 110 2.659730 6 H s 101 -2.431310 5 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.850245D-01
# MO Center= -9.2D-01, 5.5D-02, -1.6D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.055927 2 C s 43 10.191409 2 C s
# 68 -7.266817 3 C s 72 -5.502663 3 C s
# 35 -3.815901 2 C s 11 -3.700770 1 C px
# 140 -3.642778 9 H s 14 -2.841703 1 C s
# 130 -2.665331 8 H s 131 2.669679 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.948244D-01
# MO Center= 5.0D-01, -1.4D-01, -1.4D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.691870 2 C s 14 -3.593111 1 C s
# 72 -2.414253 3 C s 68 -2.194152 3 C s
# 42 -2.118963 2 C pz 151 1.808589 10 H s
# 46 1.735565 2 C pz 100 1.621282 5 H s
# 150 -1.342255 10 H s 15 -1.250925 1 C px
#
# Vector 57 Occ=0.000000D+00 E= 6.044595D-01
# MO Center= 6.4D-01, -4.5D-01, 5.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.930817 2 C s 14 -2.687532 1 C s
# 121 2.421760 7 H s 68 -2.101378 3 C s
# 10 -1.983133 1 C s 71 1.685286 3 C pz
# 13 1.541574 1 C pz 69 -1.489972 3 C px
# 90 -1.306838 4 H s 72 1.253899 3 C s
#
# Vector 58 Occ=0.000000D+00 E= 6.136525D-01
# MO Center= 8.8D-01, -4.8D-01, 7.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.514889 2 C s 14 4.358742 1 C s
# 100 -4.236001 5 H s 10 3.740475 1 C s
# 90 3.442885 4 H s 73 3.362247 3 C px
# 69 2.695737 3 C px 46 -2.520476 2 C pz
# 17 2.009740 1 C pz 140 1.981872 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.377165D-01
# MO Center= 5.7D-01, -2.4D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.689918 2 C s 43 12.172613 2 C s
# 14 -10.580008 1 C s 68 -9.448276 3 C s
# 71 3.424140 3 C pz 150 -3.276431 10 H s
# 44 -3.016554 2 C px 72 2.866882 3 C s
# 15 -2.711860 1 C px 69 2.679547 3 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.538948D-01
# MO Center= 3.7D-03, -1.8D-01, 1.8D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.337372 1 C s 43 -13.094628 2 C s
# 10 7.379950 1 C s 72 6.092145 3 C s
# 39 5.863555 2 C s 68 -5.362416 3 C s
# 130 -3.466886 8 H s 120 -3.276689 7 H s
# 110 -3.142228 6 H s 40 2.829023 2 C px
#
# Vector 61 Occ=0.000000D+00 E= 6.949870D-01
# MO Center= -3.5D-01, 1.8D-01, -8.4D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.715834 3 C s 43 14.967879 2 C s
# 14 10.556098 1 C s 10 -5.679307 1 C s
# 68 5.045683 3 C s 73 3.312662 3 C px
# 120 -3.191388 7 H s 75 3.138578 3 C pz
# 11 -3.077251 1 C px 130 -2.961190 8 H s
#
# Vector 62 Occ=0.000000D+00 E= 7.375820D-01
# MO Center= 4.2D-02, 1.5D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.319181 2 C s 39 -15.101567 2 C s
# 14 -13.841956 1 C s 72 -13.377048 3 C s
# 10 10.056008 1 C s 35 4.272196 2 C s
# 40 3.807780 2 C px 68 3.609553 3 C s
# 15 -3.309103 1 C px 140 -3.034553 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.818860D-01
# MO Center= -1.0D-01, 6.2D-02, -2.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.328536 2 C s 39 -4.963548 2 C s
# 14 -4.302461 1 C s 72 -3.625306 3 C s
# 10 2.508648 1 C s 68 2.484609 3 C s
# 12 -1.941626 1 C py 41 1.623603 2 C py
# 69 1.597643 3 C px 99 -1.507794 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.864660D-01
# MO Center= -1.0D-01, 1.9D-01, 2.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.576970 2 C s 14 -5.624867 1 C s
# 39 -4.981346 2 C s 10 3.822044 1 C s
# 72 -2.394154 3 C s 42 -1.822543 2 C pz
# 13 1.719931 1 C pz 70 1.473634 3 C py
# 6 -1.298402 1 C s 69 1.209793 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.438041D-01
# MO Center= -5.6D-01, 7.1D-02, 1.0D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.978158 3 C s 43 2.728551 2 C s
# 72 -2.627775 3 C s 10 -1.427642 1 C s
# 42 -1.175300 2 C pz 40 -0.992158 2 C px
# 13 0.902911 1 C pz 45 -0.872571 2 C py
# 150 -0.852048 10 H s 69 0.819225 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.103590D-01
# MO Center= 6.7D-02, -2.5D-01, 2.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.760981 3 C s 43 3.460211 2 C s
# 10 -3.042851 1 C s 68 2.265835 3 C s
# 70 -1.853838 3 C py 89 -1.645517 4 H s
# 41 1.240858 2 C py 39 1.176831 2 C s
# 69 -1.165680 3 C px 6 1.062749 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.284225D-01
# MO Center= 5.6D-01, -5.6D-01, 5.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.988149 3 C px 40 -2.335918 2 C px
# 39 2.297337 2 C s 99 -2.045034 5 H s
# 70 1.677178 3 C py 101 1.632623 5 H s
# 73 -1.544046 3 C px 72 -1.513584 3 C s
# 10 -1.205499 1 C s 44 1.201428 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.417070D-01
# MO Center= 3.1D-02, -1.4D-02, -9.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.785078 2 C s 42 1.759043 2 C pz
# 68 -1.684101 3 C s 41 -1.449749 2 C py
# 10 -1.309079 1 C s 71 1.246404 3 C pz
# 11 -1.079812 1 C px 101 1.043179 5 H s
# 109 -1.026276 6 H s 13 -0.982901 1 C pz
#
# Vector 69 Occ=0.000000D+00 E= 9.694952D-01
# MO Center= 5.4D-01, -4.2D-01, 4.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.969436 2 C s 72 -2.537993 3 C s
# 39 1.630374 2 C s 10 -1.443325 1 C s
# 71 -1.272707 3 C pz 40 -1.171103 2 C px
# 25 -0.989027 1 C dxy 11 -0.983889 1 C px
# 74 -0.946331 3 C py 140 -0.947581 9 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.018641D+00
# MO Center= 1.7D-03, -1.0D-01, 1.9D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.064284 2 C s 14 2.735048 1 C s
# 41 -2.459151 2 C py 43 -2.380542 2 C s
# 12 2.032163 1 C py 10 -1.699248 1 C s
# 35 -1.660291 2 C s 56 -1.612728 2 C dyy
# 129 1.455035 8 H s 139 1.444110 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.049513D+00
# MO Center= -7.4D-02, 2.1D-01, -1.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.213116 3 C s 39 -4.342309 2 C s
# 41 2.360248 2 C py 69 -1.919799 3 C px
# 10 1.859393 1 C s 73 1.742465 3 C px
# 13 -1.699287 1 C pz 71 -1.579591 3 C pz
# 101 -1.513954 5 H s 64 -1.420064 3 C s
#
# Vector 72 Occ=0.000000D+00 E= 1.083763D+00
# MO Center= 3.3D-01, -3.8D-02, 2.7D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.613987 2 C s 10 -3.994974 1 C s
# 14 2.287446 1 C s 68 -2.004897 3 C s
# 41 1.756812 2 C py 35 -1.485665 2 C s
# 70 -1.467361 3 C py 6 1.446738 1 C s
# 140 -1.449091 9 H s 72 -1.184120 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.121186D+00
# MO Center= -4.3D-01, 1.6D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.450400 1 C s 43 -4.036080 2 C s
# 14 3.431703 1 C s 6 -2.797924 1 C s
# 68 2.463683 3 C s 29 -2.371457 1 C dzz
# 27 -2.109523 1 C dyy 40 -2.103056 2 C px
# 39 -1.622363 2 C s 44 1.484756 2 C px
#
# Vector 74 Occ=0.000000D+00 E= 1.134666D+00
# MO Center= -5.4D-01, 2.0D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.410705 2 C s 42 5.097964 2 C pz
# 13 -4.041842 1 C pz 68 -3.705104 3 C s
# 72 2.369388 3 C s 70 -2.015839 3 C py
# 149 1.697381 10 H s 12 -1.657542 1 C py
# 119 1.627219 7 H s 14 -1.559055 1 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.156029D+00
# MO Center= -3.1D-01, 1.7D-01, 1.2D-03, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.940567 1 C py 42 2.839177 2 C pz
# 39 2.785691 2 C s 72 2.440457 3 C s
# 41 -2.271467 2 C py 64 -2.140343 3 C s
# 43 -2.109067 2 C s 45 1.957665 2 C py
# 82 -1.845627 3 C dxx 14 -1.581434 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.175247D+00
# MO Center= -1.8D-01, 2.2D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.102555 3 C s 64 -2.294203 3 C s
# 82 -1.539724 3 C dxx 72 -1.448347 3 C s
# 87 -1.435389 3 C dzz 85 -1.296723 3 C dyy
# 120 1.273640 7 H s 39 -1.165609 2 C s
# 26 -0.879340 1 C dxz 91 0.857188 4 H s
#
# Vector 77 Occ=0.000000D+00 E= 1.202278D+00
# MO Center= -1.1D-01, -5.9D-02, -9.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.630607 2 C s 10 -3.133751 1 C s
# 41 2.747366 2 C py 72 -2.480787 3 C s
# 14 -2.224337 1 C s 11 -1.838866 1 C px
# 29 1.608725 1 C dzz 139 -1.563816 9 H s
# 42 1.511216 2 C pz 35 1.420537 2 C s
#
# Vector 78 Occ=0.000000D+00 E= 1.214385D+00
# MO Center= -2.5D-01, 1.4D-01, -1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.330911 3 C s 10 4.057907 1 C s
# 64 2.762260 3 C s 43 2.078216 2 C s
# 45 -1.956949 2 C py 6 -1.937033 1 C s
# 87 1.822468 3 C dzz 41 1.693811 2 C py
# 82 1.627448 3 C dxx 27 -1.585744 1 C dyy
#
# Vector 79 Occ=0.000000D+00 E= 1.223661D+00
# MO Center= 1.5D-01, -6.2D-02, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.750817 3 C s 10 -3.225443 1 C s
# 14 3.108627 1 C s 43 -3.037047 2 C s
# 71 -2.432438 3 C pz 64 -2.097890 3 C s
# 85 -2.076725 3 C dyy 41 1.925565 2 C py
# 149 1.861966 10 H s 6 1.538859 1 C s
#
# Vector 80 Occ=0.000000D+00 E= 1.262621D+00
# MO Center= -3.7D-01, -3.7D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.323917 1 C s 39 -4.355225 2 C s
# 11 4.253436 1 C px 43 -4.172248 2 C s
# 68 3.063855 3 C s 6 -2.683979 1 C s
# 72 2.674283 3 C s 27 -2.633293 1 C dyy
# 29 -2.094710 1 C dzz 35 -1.715910 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.288600D+00
# MO Center= 2.6D-01, -4.6D-02, 1.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.570780 2 C px 39 -2.907274 2 C s
# 10 2.615944 1 C s 24 1.995111 1 C dxx
# 43 -1.877590 2 C s 90 -1.717160 4 H s
# 100 1.656143 5 H s 11 1.482534 1 C px
# 73 -1.465941 3 C px 14 1.132903 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.313157D+00
# MO Center= -2.7D-01, -1.8D-02, 1.5D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.439698 3 C s 39 -8.330119 2 C s
# 72 -5.471775 3 C s 10 -4.367391 1 C s
# 71 -2.885658 3 C pz 69 -2.771694 3 C px
# 42 -2.404865 2 C pz 41 2.379837 2 C py
# 13 -2.162516 1 C pz 64 -2.158350 3 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.337837D+00
# MO Center= -2.3D-01, 2.6D-01, -2.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.475872 2 C px 68 1.525693 3 C s
# 10 1.508533 1 C s 85 -1.477680 3 C dyy
# 44 -1.446852 2 C px 54 1.448265 2 C dxy
# 82 -1.364547 3 C dxx 39 -1.348400 2 C s
# 58 1.310672 2 C dzz 120 -1.212411 7 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.360619D+00
# MO Center= 2.8D-01, 1.2D-01, -2.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.497058 2 C s 43 -3.806521 2 C s
# 35 -3.065973 2 C s 40 -2.554711 2 C px
# 56 -2.398881 2 C dyy 53 -1.963460 2 C dxx
# 57 -1.768619 2 C dyz 109 1.631729 6 H s
# 58 -1.613376 2 C dzz 72 1.539304 3 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.390677D+00
# MO Center= -3.0D-01, 1.6D-01, -5.0D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.519245 2 C s 99 2.436323 5 H s
# 41 -2.247364 2 C py 82 -2.120423 3 C dxx
# 12 -1.794403 1 C py 109 1.738795 6 H s
# 150 -1.729333 10 H s 10 1.713546 1 C s
# 14 -1.643917 1 C s 24 -1.617864 1 C dxx
#
# Vector 86 Occ=0.000000D+00 E= 1.409485D+00
# MO Center= 1.8D-01, -9.5D-02, -9.0D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.893660 1 C s 68 3.607560 3 C s
# 64 -2.997257 3 C s 87 -2.421137 3 C dzz
# 72 -2.386179 3 C s 109 2.359098 6 H s
# 29 -2.248596 1 C dzz 82 -2.203876 3 C dxx
# 6 -2.081873 1 C s 85 -2.029544 3 C dyy
#
# Vector 87 Occ=0.000000D+00 E= 1.423997D+00
# MO Center= 1.9D-01, 1.5D-01, 1.1D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.167131 2 C s 43 3.462946 2 C s
# 11 -2.386831 1 C px 14 -2.269123 1 C s
# 41 2.100219 2 C py 24 -2.084866 1 C dxx
# 100 1.976062 5 H s 140 -1.985067 9 H s
# 69 -1.933383 3 C px 72 -1.820502 3 C s
#
# Vector 88 Occ=0.000000D+00 E= 1.455471D+00
# MO Center= -1.0D+00, 1.8D-01, -1.4D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.110675 7 H s 29 -2.611911 1 C dzz
# 13 -2.524082 1 C pz 149 -2.131053 10 H s
# 10 2.079369 1 C s 28 -2.083475 1 C dyz
# 127 -1.912249 7 H pz 120 1.852570 7 H s
# 129 -1.819103 8 H s 14 -1.674863 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 1.461224D+00
# MO Center= 6.4D-01, -7.2D-03, 3.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.196034 2 C s 43 6.934214 2 C s
# 10 -6.256109 1 C s 6 3.089897 1 C s
# 72 -3.075612 3 C s 27 2.533322 1 C dyy
# 29 2.165128 1 C dzz 99 -2.154808 5 H s
# 100 -2.094637 5 H s 140 -2.050715 9 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.467952D+00
# MO Center= -1.2D-01, 3.3D-01, -4.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.152332 2 C s 10 7.079258 1 C s
# 43 -4.431321 2 C s 72 2.746021 3 C s
# 68 2.594960 3 C s 58 2.414628 2 C dzz
# 110 -2.246080 6 H s 35 2.164643 2 C s
# 40 2.039968 2 C px 83 1.970247 3 C dxy
#
# Vector 91 Occ=0.000000D+00 E= 1.481620D+00
# MO Center= -8.6D-02, -1.4D-01, 1.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.678248 2 C s 72 -3.664353 3 C s
# 10 -3.517341 1 C s 129 -2.779940 8 H s
# 89 -2.590525 4 H s 27 2.299523 1 C dyy
# 28 2.246218 1 C dyz 6 2.042539 1 C s
# 90 -2.034523 4 H s 12 -1.758699 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.518792D+00
# MO Center= 8.8D-02, -2.3D-01, 2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.615967 1 C s 43 5.367592 2 C s
# 6 -5.093763 1 C s 39 -4.875127 2 C s
# 14 -4.610483 1 C s 27 -4.087152 1 C dyy
# 35 3.989864 2 C s 56 3.903924 2 C dyy
# 129 3.744304 8 H s 68 3.687913 3 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.525679D+00
# MO Center= 5.8D-01, 1.7D-03, 3.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.462813 2 C s 68 -8.654527 3 C s
# 14 -8.038946 1 C s 39 7.760517 2 C s
# 140 -2.508715 9 H s 15 -2.217361 1 C px
# 150 -2.155451 10 H s 100 2.129648 5 H s
# 40 2.009937 2 C px 72 -2.002351 3 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.558890D+00
# MO Center= -6.2D-02, 6.3D-02, -8.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.178489 2 C s 10 8.457619 1 C s
# 72 -8.198869 3 C s 39 -7.826968 2 C s
# 35 5.560344 2 C s 58 4.763657 2 C dzz
# 68 4.691359 3 C s 149 -4.282030 10 H s
# 53 3.733911 2 C dxx 89 3.266630 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.575135D+00
# MO Center= 6.0D-04, 2.3D-02, 3.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.771467 3 C s 72 -5.166305 3 C s
# 10 -4.814872 1 C s 43 4.528736 2 C s
# 14 -3.071863 1 C s 85 -2.745516 3 C dyy
# 119 2.293223 7 H s 57 2.027831 2 C dyz
# 25 1.899838 1 C dxy 54 1.707299 2 C dxy
#
# Vector 96 Occ=0.000000D+00 E= 1.601803D+00
# MO Center= -4.4D-01, 4.7D-02, -2.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.938633 1 C s 139 -3.911304 9 H s
# 39 -3.868628 2 C s 43 3.796454 2 C s
# 54 3.698037 2 C dxy 25 3.480614 1 C dxy
# 56 2.756452 2 C dyy 35 2.631399 2 C s
# 146 2.075530 9 H py 27 -2.039246 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 1.634876D+00
# MO Center= -4.0D-01, 1.7D-01, -2.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.637011 2 C s 14 8.897072 1 C s
# 35 -5.677449 2 C s 43 -4.793470 2 C s
# 56 -4.236173 2 C dyy 53 -4.126179 2 C dxx
# 68 -4.092565 3 C s 58 -4.065788 2 C dzz
# 6 3.895498 1 C s 109 -2.799733 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.699669D+00
# MO Center= -9.9D-02, -3.4D-01, 2.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.307654 2 C s 72 -5.074935 3 C s
# 99 4.983886 5 H s 82 -4.472264 3 C dxx
# 68 4.077080 3 C s 64 -3.511047 3 C s
# 139 -2.990872 9 H s 56 2.962504 2 C dyy
# 109 -2.754552 6 H s 10 -2.621930 1 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.746625D+00
# MO Center= 2.1D-01, 1.3D-01, -9.5D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.591531 2 C s 72 -4.439918 3 C s
# 55 -4.280635 2 C dxz 89 -3.809462 4 H s
# 68 3.687078 3 C s 26 -3.445798 1 C dxz
# 83 2.880291 3 C dxy 42 -2.726136 2 C pz
# 85 2.219637 3 C dyy 64 2.074856 3 C s
#
# Vector 100 Occ=0.000000D+00 E= 2.589228D+00
# MO Center= -7.7D-01, 2.2D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.681834 8 H s 119 2.553829 7 H s
# 139 -2.124540 9 H s 149 1.803500 10 H s
# 12 -1.735177 1 C py 41 1.660474 2 C py
# 13 -1.320634 1 C pz 16 1.200291 1 C py
# 42 1.143756 2 C pz 45 -0.983997 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.660908D+00
# MO Center= -4.6D-01, 2.8D-01, -1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.350702 2 C s 72 -4.885367 3 C s
# 39 -4.276759 2 C s 109 -3.219115 6 H s
# 14 -2.463405 1 C s 99 -2.329672 5 H s
# 74 -1.399046 3 C py 139 1.399129 9 H s
# 68 1.341163 3 C s 13 -1.321859 1 C pz
#
# Vector 102 Occ=0.000000D+00 E= 2.738545D+00
# MO Center= 6.2D-01, -5.8D-01, 4.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.704988 4 H s 72 3.524739 3 C s
# 99 2.761464 5 H s 64 -2.311371 3 C s
# 43 -2.062944 2 C s 39 -1.616417 2 C s
# 10 1.516555 1 C s 82 -1.466632 3 C dxx
# 85 -1.375356 3 C dyy 70 1.249567 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.791479D+00
# MO Center= 1.0D-01, -3.0D-02, -3.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.863959 2 C s 14 4.568672 1 C s
# 109 2.785680 6 H s 149 -2.609800 10 H s
# 39 2.401219 2 C s 119 2.056546 7 H s
# 10 -2.016128 1 C s 99 -1.489350 5 H s
# 6 -1.392282 1 C s 129 1.283474 8 H s
#
# Vector 104 Occ=0.000000D+00 E= 2.818582D+00
# MO Center= 4.5D-01, -1.9D-01, 2.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.338443 9 H s 43 3.277888 2 C s
# 89 -3.005212 4 H s 14 -2.037225 1 C s
# 72 -1.785700 3 C s 129 -1.707330 8 H s
# 99 1.422497 5 H s 69 -1.325147 3 C px
# 73 1.322571 3 C px 109 -1.097029 6 H s
#
# Vector 105 Occ=0.000000D+00 E= 2.877970D+00
# MO Center= 2.3D-01, 2.0D-01, -1.2D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -3.188710 9 H s 99 2.901885 5 H s
# 129 2.054272 8 H s 69 -2.007972 3 C px
# 43 -1.920868 2 C s 109 -1.833142 6 H s
# 41 1.587404 2 C py 73 1.342591 3 C px
# 64 -1.265947 3 C s 101 -1.247958 5 H s
#
# Vector 106 Occ=0.000000D+00 E= 2.893866D+00
# MO Center= 3.1D-01, -2.2D-02, -4.4D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.313849 10 H s 39 -2.661701 2 C s
# 43 1.732785 2 C s 119 -1.252871 7 H s
# 151 -1.249883 10 H s 148 -1.199533 10 H s
# 139 1.190195 9 H s 10 -1.092871 1 C s
# 99 1.051542 5 H s 40 -0.895691 2 C px
#
# Vector 107 Occ=0.000000D+00 E= 2.942674D+00
# MO Center= 5.4D-02, -8.5D-02, 3.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.277142 1 C s 43 -3.769096 2 C s
# 119 3.088134 7 H s 99 2.787509 5 H s
# 129 2.223372 8 H s 64 -2.199876 3 C s
# 35 1.756603 2 C s 6 -1.728763 1 C s
# 53 1.635280 2 C dxx 72 1.454362 3 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.008181D+00
# MO Center= -7.9D-02, -7.4D-02, 2.2D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.321624 8 H s 89 -2.081503 4 H s
# 119 1.857794 7 H s 10 -1.709449 1 C s
# 6 -1.309033 1 C s 14 1.290075 1 C s
# 64 1.219169 3 C s 109 1.113524 6 H s
# 86 -1.070951 3 C dyz 24 -1.026228 1 C dxx
#
# Vector 109 Occ=0.000000D+00 E= 3.097003D+00
# MO Center= 4.2D-02, 8.5D-02, -6.0D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.612224 2 C s 72 -2.340263 3 C s
# 109 -2.293032 6 H s 14 -1.790233 1 C s
# 99 -1.559855 5 H s 89 -1.347988 4 H s
# 10 0.873277 1 C s 86 -0.871543 3 C dyz
# 64 0.863269 3 C s 13 -0.821975 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.196600D+00
# MO Center= -8.1D-01, 2.0D-01, -1.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.140068 7 H s 13 -1.283653 1 C pz
# 129 -1.206337 8 H s 26 1.105450 1 C dxz
# 149 1.088185 10 H s 39 -1.062954 2 C s
# 28 -0.827498 1 C dyz 109 -0.827954 6 H s
# 41 0.817162 2 C py 20 -0.770192 1 C dxz
#
# Vector 111 Occ=0.000000D+00 E= 3.229643D+00
# MO Center= -5.9D-01, 6.6D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.560021 8 H s 25 -1.317004 1 C dxy
# 43 1.283258 2 C s 39 -1.250997 2 C s
# 72 -1.220355 3 C s 109 -1.220383 6 H s
# 19 0.978914 1 C dxy 89 0.977815 4 H s
# 12 0.922521 1 C py 28 -0.742503 1 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.264795D+00
# MO Center= 5.4D-01, 3.1D-02, -1.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.022043 4 H s 139 1.874270 9 H s
# 39 -1.399276 2 C s 149 -1.317225 10 H s
# 42 -1.179552 2 C pz 70 1.024233 3 C py
# 129 0.884225 8 H s 41 -0.833919 2 C py
# 83 -0.811805 3 C dxy 57 0.758611 2 C dyz
#
# Vector 113 Occ=0.000000D+00 E= 3.327222D+00
# MO Center= 5.7D-01, -3.7D-01, 4.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.281624 1 C s 43 -1.224308 2 C s
# 84 1.178723 3 C dxz 14 1.149979 1 C s
# 119 -1.145231 7 H s 39 -1.086934 2 C s
# 78 -1.065362 3 C dxz 53 0.853531 2 C dxx
# 40 0.844660 2 C px 109 -0.796740 6 H s
#
# Vector 114 Occ=0.000000D+00 E= 3.337337D+00
# MO Center= 4.4D-01, -3.7D-01, 3.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.378665 1 C s 64 1.330146 3 C s
# 82 1.165354 3 C dxx 72 1.090856 3 C s
# 83 -1.058371 3 C dxy 43 -0.994661 2 C s
# 39 -0.982508 2 C s 77 0.963363 3 C dxy
# 99 -0.939324 5 H s 68 -0.911298 3 C s
#
# Vector 115 Occ=0.000000D+00 E= 3.401202D+00
# MO Center= 4.5D-01, -2.9D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.306604 1 C s 39 -1.569035 2 C s
# 40 1.466230 2 C px 11 1.434700 1 C px
# 72 1.440725 3 C s 149 -1.353868 10 H s
# 68 -1.331122 3 C s 42 -1.062073 2 C pz
# 85 0.907743 3 C dyy 100 -0.882535 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.447241D+00
# MO Center= 7.5D-02, -1.9D-01, 2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.669868 3 C s 10 -2.992465 1 C s
# 72 -2.668159 3 C s 42 -2.330917 2 C pz
# 11 -1.994926 1 C px 149 -1.926625 10 H s
# 6 1.652528 1 C s 27 1.526709 1 C dyy
# 43 1.530685 2 C s 40 -1.446173 2 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.453653D+00
# MO Center= -1.6D-01, 1.3D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.703097 2 C s 10 -4.472081 1 C s
# 11 -3.033138 1 C px 40 -3.022895 2 C px
# 68 -2.410733 3 C s 24 -1.479245 1 C dxx
# 7 -1.397252 1 C px 36 -1.378828 2 C px
# 53 1.354424 2 C dxx 89 1.329186 4 H s
#
# Vector 118 Occ=0.000000D+00 E= 3.483325D+00
# MO Center= -2.3D-01, -6.4D-02, 3.3D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.583583 5 H s 25 1.486494 1 C dxy
# 41 -1.457156 2 C py 65 -1.425549 3 C px
# 139 1.278499 9 H s 105 -0.968969 5 H px
# 64 -0.934167 3 C s 10 -0.895036 1 C s
# 19 -0.817393 1 C dxy 8 -0.801584 1 C py
#
# Vector 119 Occ=0.000000D+00 E= 3.502181D+00
# MO Center= 2.3D-01, -1.6D-01, 2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.180952 3 C s 39 -2.551188 2 C s
# 129 -2.203541 8 H s 41 1.965664 2 C py
# 6 1.644303 1 C s 71 -1.578123 3 C pz
# 57 1.510942 2 C dyz 66 1.422744 3 C py
# 27 1.397448 1 C dyy 89 1.232504 4 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.549713D+00
# MO Center= -6.0D-01, 2.2D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.845741 3 C s 43 -2.121436 2 C s
# 42 1.691597 2 C pz 13 -1.603083 1 C pz
# 99 1.517848 5 H s 139 1.522684 9 H s
# 26 -1.466341 1 C dxz 64 -1.234410 3 C s
# 28 -1.202091 1 C dyz 37 -1.173307 2 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.563391D+00
# MO Center= -5.8D-01, 2.3D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 -2.328535 7 H s 9 2.118181 1 C pz
# 129 1.840649 8 H s 8 1.583817 1 C py
# 72 -1.589857 3 C s 57 1.514022 2 C dyz
# 41 1.337505 2 C py 13 1.319341 1 C pz
# 89 -1.225610 4 H s 127 1.124515 7 H pz
#
# Vector 122 Occ=0.000000D+00 E= 3.579910D+00
# MO Center= 6.4D-02, 1.2D-01, -2.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.565574 9 H s 41 -2.189212 2 C py
# 149 -2.022272 10 H s 37 -1.968490 2 C py
# 89 1.387238 4 H s 119 -1.333815 7 H s
# 43 -1.318725 2 C s 38 -1.262012 2 C pz
# 72 1.259697 3 C s 12 1.223151 1 C py
#
# Vector 123 Occ=0.000000D+00 E= 3.635579D+00
# MO Center= -3.0D-01, 2.2D-01, -2.5D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.899692 2 C dxy 109 -2.756436 6 H s
# 28 -2.092570 1 C dyz 139 -1.640305 9 H s
# 9 -1.601619 1 C pz 13 -1.323813 1 C pz
# 6 1.291871 1 C s 25 1.290771 1 C dxy
# 12 1.261237 1 C py 35 1.207800 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.645045D+00
# MO Center= -3.9D-02, 1.4D-01, -2.6D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.982787 7 H s 139 2.655305 9 H s
# 56 -2.185124 2 C dyy 29 -2.022029 1 C dzz
# 6 -2.010193 1 C s 26 1.607286 1 C dxz
# 9 -1.413640 1 C pz 35 -1.278127 2 C s
# 37 -1.239908 2 C py 127 -1.086008 7 H pz
#
# Vector 125 Occ=0.000000D+00 E= 3.652225D+00
# MO Center= 1.3D-01, 1.1D-01, -1.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.120532 2 C s 68 -2.821754 3 C s
# 129 -2.613318 8 H s 149 -2.318234 10 H s
# 40 2.274150 2 C px 6 2.162607 1 C s
# 58 2.029204 2 C dzz 27 1.844032 1 C dyy
# 14 -1.791909 1 C s 43 1.759255 2 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.673605D+00
# MO Center= -3.9D-01, 2.0D-01, -2.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.386511 6 H s 129 -2.405936 8 H s
# 8 -2.229712 1 C py 28 1.993895 1 C dyz
# 25 1.885593 1 C dxy 89 -1.600161 4 H s
# 12 -1.517817 1 C py 9 1.491962 1 C pz
# 56 -1.402098 2 C dyy 26 -1.394645 1 C dxz
#
# Vector 127 Occ=0.000000D+00 E= 3.763878D+00
# MO Center= -7.3D-02, -4.8D-02, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -3.575668 5 H s 43 3.271974 2 C s
# 82 2.918342 3 C dxx 64 2.718122 3 C s
# 72 -2.167538 3 C s 57 2.105494 2 C dyz
# 89 -2.056991 4 H s 149 -1.835363 10 H s
# 119 1.784373 7 H s 83 1.544047 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.807428D+00
# MO Center= 2.5D-01, 7.1D-02, 7.9D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.014045 4 H s 55 2.938981 2 C dxz
# 85 -2.208980 3 C dyy 149 2.135667 10 H s
# 83 -2.056925 3 C dxy 84 1.580114 3 C dxz
# 64 -1.535759 3 C s 66 1.396792 3 C py
# 65 1.318944 3 C px 109 1.273061 6 H s
#
# Vector 129 Occ=0.000000D+00 E= 3.825964D+00
# MO Center= -1.0D+00, 9.0D-02, -1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.963619 2 C s 99 -2.204755 5 H s
# 72 -2.122907 3 C s 82 1.552640 3 C dxx
# 65 1.160024 3 C px 64 1.033974 3 C s
# 84 1.035587 3 C dxz 14 -1.004922 1 C s
# 57 0.850700 2 C dyz 119 0.830270 7 H s
#
# Vector 130 Occ=0.000000D+00 E= 3.888691D+00
# MO Center= -2.3D-02, 2.0D-01, -3.0D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.718209 2 C s 14 -5.479483 1 C s
# 72 -2.145837 3 C s 11 1.595510 1 C px
# 7 1.349543 1 C px 40 1.335834 2 C px
# 140 -1.319202 9 H s 15 -1.306372 1 C px
# 36 1.176183 2 C px 150 -1.133466 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.944447D+00
# MO Center= 3.4D-01, 4.5D-02, 1.8D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.136388 5 H s 139 -1.032294 9 H s
# 37 0.924539 2 C py 149 0.864886 10 H s
# 65 -0.849373 3 C px 26 0.790685 1 C dxz
# 39 0.691819 2 C s 82 -0.650057 3 C dxx
# 58 -0.602812 2 C dzz 38 0.594750 2 C pz
#
# Vector 132 Occ=0.000000D+00 E= 3.954503D+00
# MO Center= 6.1D-01, -4.5D-01, 2.7D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.439874 2 C s 72 -1.201698 3 C s
# 14 -1.110238 1 C s 139 -0.983987 9 H s
# 99 0.800190 5 H s 109 -0.758656 6 H s
# 84 -0.740629 3 C dxz 41 0.735830 2 C py
# 82 -0.674925 3 C dxx 65 -0.638547 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 3.988227D+00
# MO Center= 4.5D-01, -2.4D-01, 1.4D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.176314 2 C s 8 -0.656343 1 C py
# 119 0.656456 7 H s 26 -0.621257 1 C dxz
# 89 -0.619964 4 H s 103 -0.555852 5 H py
# 94 -0.527802 4 H pz 97 0.522901 4 H pz
# 109 0.520685 6 H s 139 -0.500124 9 H s
#
# Vector 134 Occ=0.000000D+00 E= 4.006535D+00
# MO Center= 4.1D-01, -1.6D-01, 9.2D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.469930 2 C s 14 -0.895724 1 C s
# 99 0.900033 5 H s 83 -0.855131 3 C dxy
# 57 -0.811800 2 C dyz 89 0.749003 4 H s
# 58 -0.715005 2 C dzz 82 -0.692659 3 C dxx
# 35 -0.651561 2 C s 43 0.649809 2 C s
#
# Vector 135 Occ=0.000000D+00 E= 4.013779D+00
# MO Center= 9.3D-01, -4.4D-01, 6.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.979581 1 C s 43 -1.350771 2 C s
# 39 1.205303 2 C s 83 -0.765143 3 C dxy
# 89 0.730652 4 H s 44 0.694350 2 C px
# 84 -0.652288 3 C dxz 85 -0.649325 3 C dyy
# 104 -0.627599 5 H pz 10 -0.589071 1 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.052866D+00
# MO Center= -4.3D-01, 1.5D-01, -3.1D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.144844 1 C s 55 -1.074519 2 C dxz
# 43 -0.987283 2 C s 109 -0.817630 6 H s
# 84 -0.769036 3 C dxz 99 0.757233 5 H s
# 83 0.701435 3 C dxy 139 0.664004 9 H s
# 68 -0.658747 3 C s 44 0.645820 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 4.069761D+00
# MO Center= -4.2D-01, 2.5D-01, -2.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.085327 1 C s 41 0.860404 2 C py
# 140 -0.746244 9 H s 145 0.740891 9 H px
# 150 0.692245 10 H s 42 0.645247 2 C pz
# 45 0.632492 2 C py 135 0.620063 8 H px
# 120 -0.594247 7 H s 132 -0.593696 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.117939D+00
# MO Center= 3.6D-01, -7.7D-02, 5.0D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.199389 2 C s 68 -2.141364 3 C s
# 35 -1.252723 2 C s 43 -1.141572 2 C s
# 71 1.025180 3 C pz 70 -1.012871 3 C py
# 72 1.008185 3 C s 42 0.949324 2 C pz
# 64 0.846262 3 C s 58 -0.796077 2 C dzz
#
# Vector 139 Occ=0.000000D+00 E= 4.140903D+00
# MO Center= -7.8D-01, 1.5D-01, -1.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.312642 1 C s 40 -0.833559 2 C px
# 28 -0.811363 1 C dyz 70 0.696218 3 C py
# 11 -0.675840 1 C px 13 0.670127 1 C pz
# 72 -0.660336 3 C s 99 0.622190 5 H s
# 137 -0.601897 8 H pz 134 0.582043 8 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.147644D+00
# MO Center= -1.1D+00, 1.7D-01, -5.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.070488 1 C pz 41 -1.048081 2 C py
# 14 -0.809040 1 C s 68 -0.793031 3 C s
# 72 0.781545 3 C s 116 -0.698048 6 H py
# 113 0.657592 6 H py 137 -0.654766 8 H pz
# 134 0.613771 8 H pz 139 0.615916 9 H s
#
# Vector 141 Occ=0.000000D+00 E= 4.177756D+00
# MO Center= 1.7D-01, 1.9D-01, -2.5D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.800297 2 C s 72 -1.752531 3 C s
# 39 1.609433 2 C s 14 1.503873 1 C s
# 42 -1.232446 2 C pz 89 1.039558 4 H s
# 109 -0.958657 6 H s 83 -0.938820 3 C dxy
# 11 -0.918880 1 C px 41 0.845861 2 C py
#
# Vector 142 Occ=0.000000D+00 E= 4.215920D+00
# MO Center= -3.2D-02, 1.4D-01, -4.4D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.515794 2 C s 10 -1.787760 1 C s
# 68 -1.746152 3 C s 41 -1.001854 2 C py
# 69 1.000070 3 C px 35 -0.908602 2 C s
# 40 -0.890350 2 C px 42 0.885524 2 C pz
# 12 0.854661 1 C py 71 0.798396 3 C pz
#
# Vector 143 Occ=0.000000D+00 E= 4.249893D+00
# MO Center= -4.5D-02, 2.5D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.713466 2 C s 68 -2.322074 3 C s
# 43 1.552437 2 C s 14 1.527093 1 C s
# 11 -1.001746 1 C px 99 0.961281 5 H s
# 130 -0.866922 8 H s 42 0.842030 2 C pz
# 120 -0.810486 7 H s 72 -0.795045 3 C s
#
# Vector 144 Occ=0.000000D+00 E= 4.337212D+00
# MO Center= -8.0D-01, 2.1D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.934760 1 C s 99 1.450360 5 H s
# 43 1.421571 2 C s 82 -1.258352 3 C dxx
# 129 -1.220540 8 H s 14 1.201611 1 C s
# 119 -1.189155 7 H s 40 -1.168248 2 C px
# 7 -1.072304 1 C px 109 -1.051117 6 H s
#
# Vector 145 Occ=0.000000D+00 E= 4.543325D+00
# MO Center= 2.7D-01, -1.5D-01, 1.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.422308 2 C s 72 -2.225794 3 C s
# 68 2.166345 3 C s 14 1.536647 1 C s
# 99 -1.308437 5 H s 89 -1.285546 4 H s
# 83 1.021778 3 C dxy 39 -1.002344 2 C s
# 150 -0.891869 10 H s 140 -0.815396 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.819222D+00
# MO Center= -5.9D-02, -5.6D-02, 9.2D-04, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.361158 2 C s 14 -1.960208 1 C s
# 36 -1.540729 2 C px 7 -1.336251 1 C px
# 39 -1.265197 2 C s 68 0.981861 3 C s
# 24 -0.926726 1 C dxx 6 -0.869070 1 C s
# 53 0.824953 2 C dxx 40 -0.695751 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.936332D+00
# MO Center= 5.5D-01, -1.2D-01, -6.7D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.723317 2 C s 72 -2.370505 3 C s
# 14 -2.150727 1 C s 35 1.344374 2 C s
# 64 -1.138131 3 C s 38 1.128881 2 C pz
# 58 1.098446 2 C dzz 10 1.037761 1 C s
# 82 -0.967600 3 C dxx 56 0.943553 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.038117D+00
# MO Center= 1.0D+00, -7.5D-01, 8.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.094532 5 H s 65 1.086580 3 C px
# 90 -0.976304 4 H s 102 0.876872 5 H px
# 73 -0.858759 3 C px 66 0.763242 3 C py
# 93 0.741107 4 H py 78 0.685736 3 C dxz
# 89 0.615971 4 H s 79 -0.598961 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.067272D+00
# MO Center= -3.2D-01, 2.6D-01, -4.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 1.223428 9 H s 37 -1.154130 2 C py
# 8 -1.053374 1 C py 149 -0.948856 10 H s
# 129 -0.874021 8 H s 54 -0.785290 2 C dxy
# 143 -0.708569 9 H py 19 0.680312 1 C dxy
# 133 -0.668970 8 H py 89 -0.580210 4 H s
#
# Vector 150 Occ=0.000000D+00 E= 5.104613D+00
# MO Center= -1.2D+00, 6.3D-01, -3.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.318004 2 C s 72 -2.381034 3 C s
# 9 -1.417665 1 C pz 39 -1.163306 2 C s
# 22 -1.117611 1 C dyz 55 -1.074681 2 C dxz
# 109 -1.028148 6 H s 20 0.903945 1 C dxz
# 14 -0.760940 1 C s 119 0.760278 7 H s
#
# Vector 151 Occ=0.000000D+00 E= 5.118745D+00
# MO Center= -4.0D-01, 1.9D-01, -2.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 0.979714 1 C py 43 0.733707 2 C s
# 19 -0.687858 1 C dxy 133 0.638300 8 H py
# 37 -0.611052 2 C py 54 0.596299 2 C dxy
# 140 -0.599145 9 H s 143 -0.590265 9 H py
# 119 -0.570969 7 H s 48 -0.546553 2 C dxy
#
# Vector 152 Occ=0.000000D+00 E= 8.771388D+00
# MO Center= 6.1D-01, -2.4D-01, 2.9D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.518609 3 C s 39 4.714907 2 C s
# 68 4.129612 3 C s 35 3.695749 2 C s
# 10 -2.894684 1 C s 76 -2.468603 3 C dxx
# 79 -2.480748 3 C dyy 81 -2.476393 3 C dzz
# 50 -1.899428 2 C dyy 52 -1.900884 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.826701D+00
# MO Center= -1.0D+00, 2.9D-01, -3.0D-01, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.639915 1 C s 6 6.374984 1 C s
# 18 -3.053996 1 C dxx 21 -3.055612 1 C dyy
# 23 -3.054698 1 C dzz 29 -2.390091 1 C dzz
# 24 -2.370571 1 C dxx 27 -2.361640 1 C dyy
# 35 2.128963 2 C s 39 2.018149 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.854859D+00
# MO Center= 5.6D-01, -7.7D-02, 8.3D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.970191 2 C s 68 -5.271612 3 C s
# 35 4.524813 2 C s 64 -3.816929 3 C s
# 50 -2.411220 2 C dyy 47 -2.391183 2 C dxx
# 52 -2.402711 2 C dzz 10 -2.205245 1 C s
# 56 -2.188556 2 C dyy 53 -2.146381 2 C dxx
#
# Vector 155 Occ=0.000000D+00 E= 3.475054D+01
# MO Center= 8.8D-01, -5.0D-01, 6.0D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.877942 3 C s 64 5.798871 3 C s
# 60 -4.193336 3 C s 39 2.573443 2 C s
# 81 -2.559045 3 C dzz 76 -2.528427 3 C dxx
# 79 -2.539669 3 C dyy 87 -2.439721 3 C dzz
# 59 2.375560 3 C s 72 -2.334473 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509661D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.068626 1 C s 6 5.639544 1 C s
# 2 -4.295238 1 C s 24 -2.650264 1 C dxx
# 18 -2.629376 1 C dxx 21 -2.613104 1 C dyy
# 23 -2.609533 1 C dzz 29 -2.543633 1 C dzz
# 27 -2.498216 1 C dyy 1 2.419326 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.541950D+01
# MO Center= 2.9D-01, 2.0D-01, -2.5D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.855547 2 C s 35 4.693288 2 C s
# 10 -4.182852 1 C s 31 -4.155049 2 C s
# 68 -3.970711 3 C s 53 -2.940695 2 C dxx
# 56 -2.920991 2 C dyy 58 -2.831918 2 C dzz
# 50 -2.544833 2 C dyy 52 -2.544720 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.995 0.995 1.000 0.994 0.984 0.987 0.996 0.994 0.997 0.990
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.991 0.993 0.968 0.997 0.962 0.964 0.993 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.874 0.895 0.987 0.984 0.943 0.961 0.956 0.973 0.989
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.957 0.993 0.944 0.963 0.996 0.987 0.996 0.994 0.989 0.995
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.997 0.992 0.989 0.999 0.897 0.896 0.992 0.947 0.549
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.757 0.986 0.663 0.709 0.664 0.852 0.902 0.956 0.984 0.977
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.995 0.999 0.998 0.999 0.994 0.995 0.990 0.989 0.996 0.995
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.996 0.996 0.996 0.989 0.975 0.968 0.987 0.972 0.977 0.992
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.996 0.994 0.992 0.992 0.998 0.998 0.997 0.899 0.892 0.987
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.991 0.905 0.906 1.000 0.991 0.995 0.999 0.999 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 0.998 0.951 0.904 0.962 0.861 0.875 0.958 0.999 0.997 0.993
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.972 0.971 0.985 0.955 0.933 0.877 0.913 0.981 0.963 0.995
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 124 125 126 127 128 129 130
# overlap 0.998 0.994 0.998 0.986 0.984 0.997 0.998 0.994 0.995 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 135 134 136 137 138 139 140
# overlap 0.964 0.961 0.974 0.725 0.745 0.996 0.997 0.999 0.986 0.984
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.998 0.999 1.000 0.999 1.000 1.000 0.999 0.999 1.000
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.999 0.986 0.994 0.982 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7538 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.03876741 y = -0.00748085 z = 0.02113123
#
# moments of inertia (a.u.)
# ------------------
# 95.666941939107 43.548175611398 -50.281704708207
# 43.548175611398 200.790068470891 34.952116225982
# -50.281704708207 34.952116225982 193.317564049280
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.007422 -0.881878 0.803881 0.070575
# 1 0 1 0 0.042725 0.513294 -0.465996 -0.004573
# 1 0 0 1 -0.142528 -0.750141 0.526011 0.081602
#
# 2 2 0 0 -15.887734 -58.396461 -54.346708 96.855435
# 2 1 1 0 0.337404 14.044634 11.859768 -25.566999
# 2 1 0 1 0.090358 -16.084312 -14.202244 30.376913
# 2 0 2 0 -15.625235 -25.356117 -23.005635 32.736516
# 2 0 1 1 -0.103436 11.326155 10.327137 -21.756728
# 2 0 0 2 -16.411257 -28.419743 -23.934389 35.942875
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.221061 0.574557 -0.577265 0.000206 -0.000206 0.001315
# 2 C 0.675550 0.504140 -0.639667 0.000169 0.001808 -0.005517
# 3 C 1.813944 -1.132027 1.355946 0.000663 -0.000296 0.003483
# 4 H 0.931867 -2.903821 1.860890 0.000565 0.000347 -0.000916
# 5 H 3.719844 -0.804786 2.010927 0.000066 -0.000182 -0.000545
# 6 H -2.976133 1.799862 -2.053169 -0.000743 0.000031 0.000313
# 7 H -2.901499 1.281766 1.231610 0.000146 0.000054 -0.000971
# 8 H -3.020539 -1.302877 -0.863970 -0.000130 0.000754 -0.000470
# 9 H 1.418218 2.419087 -0.431805 -0.000643 -0.000390 0.002593
# 10 H 1.288221 -0.173823 -2.506965 -0.000298 -0.001918 0.000713
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.04 | 15.92 |
# ----------------------------------------
# | WALL | 0.04 | 15.92 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -118.51642829 -4.8D-04 0.00203 0.00051 0.02150 0.04683 228.4
#
#
#
#
# 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 1.53363 0.00054
# 2 Stretch 1 6 1.09090 0.00007
# 3 Stretch 1 7 1.08902 -0.00088
# 4 Stretch 1 8 1.09043 -0.00057
# 5 Stretch 2 3 1.49257 0.00203
# 6 Stretch 2 9 1.09244 -0.00033
# 7 Stretch 2 10 1.10010 -0.00010
# 8 Stretch 3 4 1.08091 -0.00077
# 9 Stretch 3 5 1.08042 -0.00014
# 10 Bend 1 2 3 113.71929 0.00066
# 11 Bend 1 2 9 109.56355 -0.00032
# 12 Bend 1 2 10 108.77297 0.00001
# 13 Bend 2 1 6 111.41409 0.00047
# 14 Bend 2 1 7 110.96143 -0.00000
# 15 Bend 2 1 8 111.26258 0.00021
# 16 Bend 2 3 4 120.25096 -0.00015
# 17 Bend 2 3 5 120.71468 -0.00009
# 18 Bend 3 2 9 108.76297 -0.00067
# 19 Bend 3 2 10 109.11042 -0.00045
# 20 Bend 4 3 5 117.57043 0.00014
# 21 Bend 6 1 7 107.69357 -0.00034
# 22 Bend 6 1 8 107.44669 -0.00038
# 23 Bend 7 1 8 107.88535 0.00001
# 24 Bend 9 2 10 106.67394 0.00078
# 25 Torsion 1 2 3 4 38.54922 0.00045
# 26 Torsion 1 2 3 5 -155.58899 0.00003
# 27 Torsion 3 2 1 6 179.56022 -0.00025
# 28 Torsion 3 2 1 7 59.57081 -0.00013
# 29 Torsion 3 2 1 8 -60.55986 -0.00027
# 30 Torsion 4 3 2 9 160.92928 -0.00000
# 31 Torsion 4 3 2 10 -83.06851 0.00031
# 32 Torsion 5 3 2 9 -33.20893 -0.00042
# 33 Torsion 5 3 2 10 82.79328 -0.00011
# 34 Torsion 6 1 2 9 57.62267 0.00039
# 35 Torsion 6 1 2 10 -58.63462 -0.00037
# 36 Torsion 7 1 2 9 -62.36674 0.00051
# 37 Torsion 7 1 2 10 -178.62403 -0.00025
# 38 Torsion 8 1 2 9 177.50259 0.00037
# 39 Torsion 8 1 2 10 61.24530 -0.00039
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 228.4
# Time prior to 1st pass: 228.4
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231634
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.5165017015 -1.94D+02 3.58D-05 2.44D-05 239.1
# 2.63D-05 2.18D-05
# d= 0,ls=0.0,diis 2 -118.5165162449 -1.45D-05 7.11D-06 3.21D-07 249.9
# 3.43D-06 2.79D-07
# d= 0,ls=0.0,diis 3 -118.5165164547 -2.10D-07 2.17D-06 1.71D-07 260.6
# 1.53D-06 1.71D-07
#
#
# Total DFT energy = -118.516516454702
# One electron energy = -307.681647603847
# Coulomb energy = 132.210042830785
# Exchange-Corr. energy = -18.890041500090
# Nuclear repulsion energy = 75.845129818450
#
# Numeric. integr. density = 24.999994287007
#
# Total iterative time = 32.2s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017783D+01
# MO Center= 9.5D-01, -5.9D-01, 7.1D-01, r^2= 4.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.562551 3 C s 60 0.451208 3 C s
# 68 0.060540 3 C s 30 0.051424 2 C s
# 31 0.041231 2 C s 64 0.034432 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017625D+01
# MO Center= 3.6D-01, 2.6D-01, -3.3D-01, r^2= 4.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.562878 2 C s 31 0.451173 2 C s
# 39 0.072141 2 C s 59 -0.051463 3 C s
# 60 -0.041200 3 C s 35 0.028615 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016235D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565153 1 C s 2 0.453122 1 C s
# 10 0.063364 1 C s 6 0.032308 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.882510D-01
# MO Center= 9.3D-02, 7.1D-02, -9.4D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340355 2 C s 64 0.250574 3 C s
# 6 0.246653 1 C s 31 -0.125990 2 C s
# 39 0.110836 2 C s 68 0.091514 3 C s
# 2 -0.090415 1 C s 60 -0.088899 3 C s
# 30 -0.084575 2 C s 10 0.083562 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.800942D-01
# MO Center= -1.9D-01, -8.8D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.334128 1 C s 64 -0.333151 3 C s
# 68 -0.139325 3 C s 10 0.138494 1 C s
# 2 -0.121580 1 C s 60 0.116919 3 C s
# 36 -0.090799 2 C px 109 0.083996 6 H s
# 1 -0.081114 1 C s 99 -0.078423 5 H s
#
# Vector 6 Occ=1.000000D+00 E=-5.867591D-01
# MO Center= 2.7D-01, -6.2D-02, 2.3D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.288997 2 C s 64 -0.243229 3 C s
# 6 -0.170855 1 C s 68 -0.121597 3 C s
# 39 0.113160 2 C s 149 0.105265 10 H s
# 139 0.104567 9 H s 31 -0.100888 2 C s
# 89 -0.098650 4 H s 138 0.086910 9 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.625161D-01
# MO Center= 2.5D-01, 4.6D-02, 3.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.170265 2 C py 139 0.140822 9 H s
# 8 0.132343 1 C py 65 0.124713 3 C px
# 33 0.121123 2 C py 99 0.117622 5 H s
# 149 -0.103028 10 H s 66 0.099622 3 C py
# 138 0.097031 9 H s 4 0.095429 1 C py
#
# Vector 8 Occ=1.000000D+00 E=-4.453262D-01
# MO Center= -5.6D-02, 1.1D-01, -1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.181491 2 C pz 9 0.174555 1 C pz
# 65 -0.159172 3 C px 109 -0.136137 6 H s
# 149 -0.135868 10 H s 34 0.127497 2 C pz
# 5 0.125332 1 C pz 99 -0.121038 5 H s
# 61 -0.111046 3 C px 13 0.098597 1 C pz
#
# Vector 9 Occ=1.000000D+00 E=-4.120375D-01
# MO Center= -7.4D-02, -3.4D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.173659 3 C py 89 -0.170975 4 H s
# 8 -0.153173 1 C py 129 0.152055 8 H s
# 88 -0.125578 4 H s 62 0.123775 3 C py
# 36 0.122657 2 C px 7 -0.110192 1 C px
# 4 -0.108913 1 C py 70 0.108284 3 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.670954D-01
# MO Center= -4.2D-01, 1.5D-01, -8.1D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.178843 2 C px 7 0.174357 1 C px
# 119 -0.166586 7 H s 8 -0.147243 1 C py
# 118 -0.121817 7 H s 32 -0.120355 2 C px
# 3 0.118277 1 C px 149 -0.115880 10 H s
# 40 -0.114204 2 C px 67 0.112672 3 C pz
#
# Vector 11 Occ=1.000000D+00 E=-3.572314D-01
# MO Center= -3.8D-01, 2.2D-01, -1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -0.190706 6 H s 9 0.188641 1 C pz
# 38 -0.163300 2 C pz 5 0.135946 1 C pz
# 108 -0.136261 6 H s 13 0.133155 1 C pz
# 119 0.124292 7 H s 66 -0.116932 3 C py
# 67 0.114513 3 C pz 34 -0.113809 2 C pz
#
# Vector 12 Occ=1.000000D+00 E=-3.470298D-01
# MO Center= -2.4D-02, 1.3D-01, -8.0D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.193068 9 H s 37 0.159081 2 C py
# 7 -0.154842 1 C px 129 0.153509 8 H s
# 36 0.149775 2 C px 138 0.138328 9 H s
# 8 -0.115006 1 C py 33 0.113224 2 C py
# 140 0.111614 9 H s 128 0.110332 8 H s
#
# Vector 13 Occ=1.000000D+00 E=-2.076365D-01
# MO Center= 8.5D-01, -4.8D-01, 5.8D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.315934 3 C pz 67 0.298417 3 C pz
# 70 0.219567 3 C py 66 0.201699 3 C py
# 63 0.195072 3 C pz 69 -0.185467 3 C px
# 65 -0.166358 3 C px 150 0.156663 10 H s
# 149 0.133318 10 H s 62 0.132113 3 C py
#
# Vector 14 Occ=0.000000D+00 E=-5.462897D-03
# MO Center= -8.8D-02, 2.1D-01, -4.5D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.372261 1 C s 43 1.259197 2 C s
# 151 -1.051894 10 H s 101 -0.944663 5 H s
# 111 -0.913616 6 H s 121 -0.814076 7 H s
# 72 0.791026 3 C s 131 -0.771909 8 H s
# 141 -0.721035 9 H s 44 0.489615 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.488800D-02
# MO Center= 1.7D-01, 1.7D-01, 3.0D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.031663 1 C s 43 -4.493178 2 C s
# 101 2.359656 5 H s 111 -1.646731 6 H s
# 131 -1.477947 8 H s 73 -1.195848 3 C px
# 151 0.991217 10 H s 121 -0.785270 7 H s
# 44 0.680268 2 C px 141 0.671312 9 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.676067D-02
# MO Center= 2.2D-01, -5.5D-01, 2.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.976988 2 C s 72 -2.990266 3 C s
# 14 -2.269014 1 C s 91 2.162614 4 H s
# 141 -1.807239 9 H s 111 -1.239865 6 H s
# 151 -0.899578 10 H s 131 0.877211 8 H s
# 101 0.847814 5 H s 121 0.667430 7 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.281019D-02
# MO Center= 4.3D-02, 2.8D-01, -3.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.147971 10 H s 43 -2.611473 2 C s
# 141 -1.973507 9 H s 14 1.903225 1 C s
# 121 -1.881482 7 H s 45 1.283678 2 C py
# 72 0.999590 3 C s 46 0.901630 2 C pz
# 101 -0.797332 5 H s 131 0.754442 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.412527D-02
# MO Center= -1.2D-01, 4.1D-01, -2.4D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.063936 2 C s 72 -5.747568 3 C s
# 14 -4.081342 1 C s 111 3.553306 6 H s
# 101 3.458851 5 H s 141 -2.890409 9 H s
# 74 -1.846691 3 C py 91 -1.850340 4 H s
# 46 1.326068 2 C pz 121 -1.030365 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.191697D-02
# MO Center= -3.4D-01, -4.3D-01, 2.5D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.893187 4 H s 101 -3.865827 5 H s
# 111 3.612026 6 H s 121 -3.028733 7 H s
# 73 2.833946 3 C px 72 -2.604712 3 C s
# 141 2.422161 9 H s 17 2.300671 1 C pz
# 151 -2.116637 10 H s 131 -1.972042 8 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.594419D-02
# MO Center= -8.5D-01, -3.1D-01, 6.5D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.431176 8 H s 121 -3.621398 7 H s
# 151 -2.926676 10 H s 141 2.769739 9 H s
# 16 1.631926 1 C py 46 -1.337840 2 C pz
# 45 -1.268103 2 C py 17 0.921707 1 C pz
# 72 0.925524 3 C s 43 -0.879039 2 C s
#
# Vector 21 Occ=0.000000D+00 E= 7.660975D-02
# MO Center= -4.2D-02, 1.3D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.824953 2 C s 72 -7.100488 3 C s
# 14 -4.862225 1 C s 46 3.381816 2 C pz
# 45 -3.050599 2 C py 44 -2.032323 2 C px
# 73 1.625135 3 C px 75 1.444702 3 C pz
# 141 1.417558 9 H s 16 1.399756 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 8.565501D-02
# MO Center= 1.5D-02, -2.7D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.446199 2 C s 14 -3.064973 1 C s
# 15 -2.137566 1 C px 44 -1.540173 2 C px
# 72 -1.454404 3 C s 141 1.431359 9 H s
# 121 -1.043155 7 H s 91 1.030454 4 H s
# 73 0.979263 3 C px 75 -0.960277 3 C pz
#
# Vector 23 Occ=0.000000D+00 E= 9.977094D-02
# MO Center= 2.5D-01, -2.9D-02, 4.7D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.614270 2 C s 14 -11.020509 1 C s
# 72 -8.849408 3 C s 15 -4.079467 1 C px
# 75 3.171309 3 C pz 141 2.705865 9 H s
# 46 2.443229 2 C pz 44 -2.301884 2 C px
# 151 2.148171 10 H s 45 -2.061829 2 C py
#
# Vector 24 Occ=0.000000D+00 E= 1.076703D-01
# MO Center= 4.2D-01, 6.3D-01, -3.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.112677 3 C s 46 -2.348329 2 C pz
# 44 -2.328725 2 C px 45 1.971124 2 C py
# 91 -1.946847 4 H s 101 1.901266 5 H s
# 111 -1.905775 6 H s 131 1.759529 8 H s
# 68 1.366431 3 C s 17 1.170067 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.228780D-01
# MO Center= -4.4D-01, 1.4D-01, -4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.790934 2 C s 14 5.747156 1 C s
# 131 -3.802328 8 H s 101 -2.921945 5 H s
# 111 -2.367378 6 H s 15 -2.144462 1 C px
# 16 -1.829187 1 C py 68 -1.599809 3 C s
# 73 1.542374 3 C px 10 -1.408481 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.266245D-01
# MO Center= 1.2D-02, 1.4D-01, 9.0D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.324747 2 C s 131 5.191736 8 H s
# 72 -4.869974 3 C s 14 4.643089 1 C s
# 121 -4.541311 7 H s 16 4.380786 1 C py
# 45 -4.164115 2 C py 44 3.825627 2 C px
# 75 3.692803 3 C pz 17 2.822169 1 C pz
#
# Vector 27 Occ=0.000000D+00 E= 1.316983D-01
# MO Center= -1.4D-01, -5.4D-01, 1.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.742696 1 C s 44 7.614924 2 C px
# 15 6.318499 1 C px 91 -5.496703 4 H s
# 74 -5.031094 3 C py 43 -4.244150 2 C s
# 121 3.881000 7 H s 46 3.248355 2 C pz
# 131 2.928541 8 H s 72 -2.839173 3 C s
#
# Vector 28 Occ=0.000000D+00 E= 1.348601D-01
# MO Center= 2.2D-01, -9.2D-02, 9.8D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.136341 2 C s 72 -13.735386 3 C s
# 14 -8.005544 1 C s 141 -4.095659 9 H s
# 151 -3.868648 10 H s 121 3.058137 7 H s
# 91 3.010327 4 H s 17 -2.171930 1 C pz
# 101 2.171963 5 H s 131 2.072515 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.391014D-01
# MO Center= 8.3D-02, 3.9D-01, -1.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.335480 1 C s 43 -12.984479 2 C s
# 72 -10.874314 3 C s 44 10.101275 2 C px
# 15 4.778857 1 C px 101 4.102496 5 H s
# 111 -4.070596 6 H s 74 -3.910221 3 C py
# 73 -3.732357 3 C px 17 -3.498873 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.457547D-01
# MO Center= 7.6D-02, -2.5D-02, -4.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.481676 1 C s 43 -12.082861 2 C s
# 151 5.891282 10 H s 141 -4.932641 9 H s
# 45 4.114352 2 C py 46 3.384814 2 C pz
# 44 2.991692 2 C px 15 2.438917 1 C px
# 91 2.102361 4 H s 121 -1.912190 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.560604D-01
# MO Center= 1.0D+00, -2.8D-01, 6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.811708 1 C s 72 -8.261797 3 C s
# 101 -6.865881 5 H s 73 6.492738 3 C px
# 43 -5.602650 2 C s 45 -5.226907 2 C py
# 91 4.664628 4 H s 141 3.917458 9 H s
# 15 3.759406 1 C px 75 2.765185 3 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.672337D-01
# MO Center= -6.2D-01, 2.2D-01, -6.8D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.729443 2 C s 72 -30.602693 3 C s
# 111 7.684762 6 H s 46 6.189446 2 C pz
# 75 5.255081 3 C pz 14 -4.640871 1 C s
# 74 -4.343476 3 C py 73 4.217508 3 C px
# 45 -4.152775 2 C py 17 3.701337 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.736977D-01
# MO Center= 3.4D-01, -6.5D-01, 2.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.054685 1 C s 43 -15.601009 2 C s
# 101 -6.228402 5 H s 91 5.932221 4 H s
# 73 5.228192 3 C px 15 4.025538 1 C px
# 141 3.753822 9 H s 74 3.726760 3 C py
# 68 3.379386 3 C s 151 -3.082850 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.838836D-01
# MO Center= -4.1D-01, -1.7D-01, 1.3D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.243292 1 C s 45 -4.194325 2 C py
# 141 3.453056 9 H s 151 -3.399186 10 H s
# 43 -3.121307 2 C s 131 2.621660 8 H s
# 44 2.388438 2 C px 121 -2.390847 7 H s
# 46 -2.323990 2 C pz 90 -2.035313 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.928374D-01
# MO Center= -6.0D-01, 2.3D-01, 3.1D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.900376 3 C s 43 -5.113605 2 C s
# 46 -4.711476 2 C pz 14 -4.682243 1 C s
# 74 3.485116 3 C py 44 -3.417545 2 C px
# 131 2.844545 8 H s 121 -2.617074 7 H s
# 16 2.475356 1 C py 151 -2.392271 10 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.059157D-01
# MO Center= -4.0D-01, -3.5D-02, -3.1D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.636500 3 C s 43 -9.198916 2 C s
# 46 -3.358725 2 C pz 73 -2.937668 3 C px
# 121 2.548926 7 H s 150 -2.439997 10 H s
# 130 2.393866 8 H s 17 -2.359185 1 C pz
# 75 -2.265353 3 C pz 131 -1.966650 8 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.395847D-01
# MO Center= -2.7D-01, 5.9D-03, -1.5D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.386200 2 C s 14 -20.542318 1 C s
# 72 -14.391533 3 C s 73 6.198345 3 C px
# 44 -6.101064 2 C px 15 -5.098963 1 C px
# 45 -4.479792 2 C py 101 -4.026438 5 H s
# 75 3.499391 3 C pz 150 -3.060743 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.615530D-01
# MO Center= 3.5D-01, 6.2D-02, 2.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.850720 2 C s 14 -23.016269 1 C s
# 72 -13.412612 3 C s 46 5.728850 2 C pz
# 74 -5.588531 3 C py 73 -5.144249 3 C px
# 101 4.837376 5 H s 15 -4.417485 1 C px
# 10 -4.141171 1 C s 100 4.032875 5 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.760791D-01
# MO Center= -3.1D-01, 1.0D-01, -6.7D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.456154 1 C s 72 -7.694048 3 C s
# 39 -6.792136 2 C s 10 6.657065 1 C s
# 44 4.431879 2 C px 43 -4.322543 2 C s
# 130 -3.543413 8 H s 120 -3.368236 7 H s
# 46 3.295582 2 C pz 68 3.229298 3 C s
#
# Vector 40 Occ=0.000000D+00 E= 2.960046D-01
# MO Center= -8.8D-02, -6.3D-02, -5.9D-02, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 18.841063 2 C s 72 -15.072090 3 C s
# 10 -6.237584 1 C s 14 -5.982480 1 C s
# 73 5.961714 3 C px 45 -4.559511 2 C py
# 75 4.440578 3 C pz 101 -3.522321 5 H s
# 111 3.539141 6 H s 90 2.864194 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.278911D-01
# MO Center= 1.6D-01, 3.3D-01, -4.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.809646 2 C s 72 -22.761771 3 C s
# 39 6.627769 2 C s 150 -5.665298 10 H s
# 140 -5.611157 9 H s 68 -3.683133 3 C s
# 151 -3.464577 10 H s 75 3.446384 3 C pz
# 141 -3.348702 9 H s 120 -3.222713 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.047704D-01
# MO Center= -2.5D-01, 2.5D-01, -3.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.563795 2 C s 14 5.012855 1 C s
# 10 3.536063 1 C s 35 -2.617706 2 C s
# 44 2.060294 2 C px 120 -1.793770 7 H s
# 6 -1.755023 1 C s 130 -1.638618 8 H s
# 56 -1.446974 2 C dyy 58 -1.438608 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.166699D-01
# MO Center= 1.7D-01, -3.4D-02, 5.0D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.850223 2 C s 68 -7.805291 3 C s
# 72 -6.564829 3 C s 14 -3.172141 1 C s
# 64 2.965969 3 C s 46 2.457624 2 C pz
# 130 -1.976712 8 H s 111 1.915810 6 H s
# 82 1.659307 3 C dxx 16 -1.640291 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.247794D-01
# MO Center= -5.6D-01, 3.4D-01, -3.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.985249 3 C s 120 -2.360253 7 H s
# 68 -2.277951 3 C s 140 -2.029464 9 H s
# 10 1.970491 1 C s 45 1.929596 2 C py
# 141 -1.928910 9 H s 150 1.890188 10 H s
# 130 1.726413 8 H s 16 1.463032 1 C py
#
# Vector 45 Occ=0.000000D+00 E= 4.317479D-01
# MO Center= -1.7D-01, -6.9D-02, 1.2D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.945427 1 C s 43 -5.433645 2 C s
# 72 3.847559 3 C s 91 3.754847 4 H s
# 74 3.596322 3 C py 14 3.564322 1 C s
# 101 -3.186148 5 H s 73 3.050280 3 C px
# 110 -2.648327 6 H s 90 2.597988 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.775985D-01
# MO Center= 1.1D-01, -1.3D-01, -7.2D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.859029 1 C s 72 6.559834 3 C s
# 39 -4.985888 2 C s 43 -4.013379 2 C s
# 46 -3.541305 2 C pz 45 -3.428370 2 C py
# 6 -2.568154 1 C s 141 2.434105 9 H s
# 151 -2.414616 10 H s 16 2.276377 1 C py
#
# Vector 47 Occ=0.000000D+00 E= 4.862532D-01
# MO Center= 5.1D-01, -3.4D-01, 7.7D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.491840 3 C s 68 -3.323015 3 C s
# 43 -3.079987 2 C s 45 2.361487 2 C py
# 100 -2.331656 5 H s 101 -2.172285 5 H s
# 16 -1.856308 1 C py 91 -1.718672 4 H s
# 64 1.537394 3 C s 39 -1.500686 2 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.071700D-01
# MO Center= 1.4D-01, -3.9D-01, 5.2D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.116095 1 C s 39 -10.653587 2 C s
# 68 7.656977 3 C s 14 -5.696200 1 C s
# 72 -3.586659 3 C s 43 3.371375 2 C s
# 6 -3.224742 1 C s 35 3.079389 2 C s
# 64 -2.793388 3 C s 150 2.643751 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.280249D-01
# MO Center= 5.9D-02, -5.2D-02, 2.0D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.009610 3 C s 14 7.724736 1 C s
# 43 -5.312415 2 C s 44 4.548710 2 C px
# 72 -3.754340 3 C s 39 -2.706565 2 C s
# 64 -2.479020 3 C s 17 -2.395927 1 C pz
# 40 -2.346599 2 C px 101 2.213377 5 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.378151D-01
# MO Center= 2.7D-01, -3.2D-01, 3.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.935795 1 C s 14 -3.320132 1 C s
# 72 2.308404 3 C s 41 -1.978442 2 C py
# 71 1.836758 3 C pz 40 1.730837 2 C px
# 44 -1.587129 2 C px 6 -1.336083 1 C s
# 75 -1.311710 3 C pz 45 1.257580 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.465239D-01
# MO Center= -6.3D-02, 1.8D-01, 3.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.304990 1 C s 39 -6.944257 2 C s
# 72 6.028918 3 C s 68 -4.530306 3 C s
# 73 -3.292441 3 C px 6 -2.905604 1 C s
# 45 2.552050 2 C py 91 -2.450285 4 H s
# 14 -2.437123 1 C s 121 2.363488 7 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.587096D-01
# MO Center= 4.5D-01, 4.3D-01, -3.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.266016 2 C s 39 5.875742 2 C s
# 72 -5.806342 3 C s 131 -2.495710 8 H s
# 68 2.321213 3 C s 140 -2.173228 9 H s
# 46 1.879580 2 C pz 35 -1.869540 2 C s
# 10 1.786597 1 C s 150 -1.658259 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.607409D-01
# MO Center= -1.7D-01, -1.6D-03, -2.6D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.285245 3 C s 10 3.072976 1 C s
# 14 3.058012 1 C s 43 -2.823039 2 C s
# 72 -2.346458 3 C s 111 2.298259 6 H s
# 11 -2.128133 1 C px 141 -1.881576 9 H s
# 39 1.764035 2 C s 15 1.692759 1 C px
#
# Vector 54 Occ=0.000000D+00 E= 5.671267D-01
# MO Center= -5.3D-01, 3.7D-01, -4.4D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.618881 2 C s 14 -3.851357 1 C s
# 10 -3.313845 1 C s 44 -2.944122 2 C px
# 110 2.932499 6 H s 12 -2.557771 1 C py
# 39 2.162803 2 C s 40 2.034510 2 C px
# 15 -1.994059 1 C px 11 1.949641 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.800242D-01
# MO Center= -8.7D-01, -1.4D-01, -1.1D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.288823 1 C s 91 -2.935127 4 H s
# 130 -2.804590 8 H s 131 2.743634 8 H s
# 13 -2.416892 1 C pz 73 -2.381893 3 C px
# 101 2.272461 5 H s 14 2.134064 1 C s
# 44 2.062641 2 C px 12 -1.931085 1 C py
#
# Vector 56 Occ=0.000000D+00 E= 5.837444D-01
# MO Center= -3.1D-01, 1.4D-01, -3.0D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.205982 2 C s 43 12.624402 2 C s
# 68 -7.050251 3 C s 72 -6.867279 3 C s
# 14 -4.969073 1 C s 35 -4.266881 2 C s
# 140 -3.379487 9 H s 150 -3.372210 10 H s
# 11 -2.922434 1 C px 56 -2.297930 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.885424D-01
# MO Center= -2.2D-02, 1.4D-01, -2.3D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.816913 2 C s 151 -2.372653 10 H s
# 42 2.229918 2 C pz 11 -2.125724 1 C px
# 14 1.628012 1 C s 15 1.561937 1 C px
# 13 1.478435 1 C pz 43 -1.466685 2 C s
# 40 -1.421271 2 C px 46 -1.296224 2 C pz
#
# Vector 58 Occ=0.000000D+00 E= 6.087351D-01
# MO Center= 8.2D-01, -4.7D-01, 6.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.909486 1 C s 10 4.591185 1 C s
# 43 -4.605240 2 C s 100 -4.412251 5 H s
# 90 3.665203 4 H s 73 3.493066 3 C px
# 69 2.930763 3 C px 46 -2.445034 2 C pz
# 17 2.368800 1 C pz 140 2.277477 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.288278D-01
# MO Center= 5.3D-01, -2.9D-01, 1.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.812490 2 C s 14 -11.946234 1 C s
# 39 11.992965 2 C s 68 -7.727351 3 C s
# 10 -3.560499 1 C s 150 -3.288415 10 H s
# 71 3.032882 3 C pz 44 -2.763788 2 C px
# 69 2.661904 3 C px 15 -2.521244 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.447543D-01
# MO Center= 1.5D-01, -1.2D-01, 1.5D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.343604 1 C s 43 -10.558116 2 C s
# 10 8.522065 1 C s 72 7.276811 3 C s
# 39 7.154424 2 C s 68 -6.972448 3 C s
# 40 3.744571 2 C px 70 -3.084462 3 C py
# 110 -3.064364 6 H s 130 -3.074765 8 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.916686D-01
# MO Center= -4.5D-01, 2.2D-01, -1.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.363870 3 C s 43 14.324092 2 C s
# 14 11.594847 1 C s 10 -4.937262 1 C s
# 68 4.521826 3 C s 120 -3.428729 7 H s
# 130 -3.251539 8 H s 73 3.138749 3 C px
# 75 3.091394 3 C pz 11 -3.022033 1 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.337842D-01
# MO Center= -6.1D-03, 2.0D-01, -3.4D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.992540 2 C s 39 -15.340501 2 C s
# 14 -14.774430 1 C s 72 -13.378355 3 C s
# 10 10.202809 1 C s 35 4.322488 2 C s
# 40 3.878371 2 C px 68 3.512470 3 C s
# 15 -3.452554 1 C px 140 -3.053747 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.782022D-01
# MO Center= -6.9D-02, 5.3D-02, -2.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.562181 2 C s 39 -5.084302 2 C s
# 14 -4.504368 1 C s 72 -3.800397 3 C s
# 68 2.601434 3 C s 10 2.492833 1 C s
# 12 -1.953156 1 C py 69 1.693510 3 C px
# 41 1.619164 2 C py 99 -1.597157 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.844915D-01
# MO Center= -1.2D-01, 2.0D-01, 2.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -6.007389 2 C s 14 5.563519 1 C s
# 39 4.643986 2 C s 10 -3.670040 1 C s
# 72 2.021812 3 C s 42 1.833255 2 C pz
# 13 -1.754883 1 C pz 70 -1.528045 3 C py
# 6 1.291040 1 C s 69 -1.230733 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.358719D-01
# MO Center= -4.1D-01, 2.0D-02, 3.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.346202 3 C s 72 -3.179906 3 C s
# 43 3.078846 2 C s 10 -1.824412 1 C s
# 42 -1.164257 2 C pz 40 -1.084013 2 C px
# 45 -0.973019 2 C py 13 0.912196 1 C pz
# 150 -0.884289 10 H s 69 0.696318 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.021763D-01
# MO Center= -3.8D-02, -2.4D-01, 2.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.976193 3 C s 43 -3.509460 2 C s
# 10 2.976293 1 C s 68 -2.660482 3 C s
# 70 1.719643 3 C py 89 1.649983 4 H s
# 69 1.373854 3 C px 41 -1.286893 2 C py
# 91 -1.102440 4 H s 6 -1.081899 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.231707D-01
# MO Center= 5.0D-01, -4.8D-01, 4.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.828085 3 C px 39 2.609915 2 C s
# 40 -2.415663 2 C px 99 -2.048786 5 H s
# 72 -1.851813 3 C s 101 1.751019 5 H s
# 73 -1.638612 3 C px 10 -1.622897 1 C s
# 70 1.544603 3 C py 44 1.309180 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.361208D-01
# MO Center= 1.0D-01, -8.9D-02, -1.7D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.101496 2 C s 42 1.540311 2 C pz
# 10 -1.270329 1 C s 41 -1.267811 2 C py
# 71 1.172895 3 C pz 68 -0.997309 3 C s
# 13 -0.989156 1 C pz 109 -0.974844 6 H s
# 11 -0.935102 1 C px 119 0.859558 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.616459D-01
# MO Center= 5.7D-01, -4.7D-01, 5.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.929220 2 C s 72 -2.556817 3 C s
# 10 -1.503760 1 C s 39 1.467317 2 C s
# 71 -1.262066 3 C pz 40 -1.057718 2 C px
# 11 -0.970707 1 C px 74 -0.948119 3 C py
# 140 -0.952303 9 H s 25 -0.941708 1 C dxy
#
# Vector 70 Occ=0.000000D+00 E= 1.010424D+00
# MO Center= 2.5D-02, -1.3D-01, 5.0D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.826657 2 C s 14 3.103947 1 C s
# 43 -2.476312 2 C s 41 -2.304896 2 C py
# 12 1.943706 1 C py 10 -1.802882 1 C s
# 35 -1.597861 2 C s 56 -1.562184 2 C dyy
# 129 1.456754 8 H s 139 1.424180 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.044922D+00
# MO Center= -4.0D-02, 1.9D-01, -1.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.743649 3 C s 39 -4.512963 2 C s
# 41 2.310644 2 C py 69 -1.986449 3 C px
# 73 1.810024 3 C px 71 -1.655678 3 C pz
# 10 1.636449 1 C s 64 -1.583526 3 C s
# 13 -1.561335 1 C pz 101 -1.521224 5 H s
#
# Vector 72 Occ=0.000000D+00 E= 1.075540D+00
# MO Center= 3.3D-01, -7.1D-02, 3.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.439642 2 C s 10 -4.156769 1 C s
# 14 2.462659 1 C s 68 -1.933752 3 C s
# 41 1.550207 2 C py 6 1.498518 1 C s
# 70 -1.380353 3 C py 35 -1.360088 2 C s
# 140 -1.345779 9 H s 72 -1.315858 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.119177D+00
# MO Center= -4.2D-01, 1.5D-01, -2.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.353820 1 C s 43 -4.025815 2 C s
# 14 3.557273 1 C s 6 -2.745987 1 C s
# 68 2.572652 3 C s 29 -2.353878 1 C dzz
# 40 -2.124515 2 C px 27 -2.023507 1 C dyy
# 39 -1.858652 2 C s 41 1.696026 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 1.130954D+00
# MO Center= -5.4D-01, 1.9D-01, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.900652 2 C s 42 5.121457 2 C pz
# 68 -4.759937 3 C s 13 -3.990904 1 C pz
# 72 2.667134 3 C s 70 -2.163492 3 C py
# 149 1.797477 10 H s 119 1.781206 7 H s
# 12 -1.742207 1 C py 35 -1.676139 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.151713D+00
# MO Center= -1.3D-01, 1.2D-01, 3.5D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 3.075565 2 C pz 39 2.667897 2 C s
# 12 2.622518 1 C py 64 -2.621896 3 C s
# 43 -2.543476 2 C s 72 2.412265 3 C s
# 41 -2.378759 2 C py 82 -2.203311 3 C dxx
# 45 1.991920 2 C py 68 1.560589 3 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.167717D+00
# MO Center= -3.5D-01, 3.1D-01, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.313024 3 C s 64 -2.112265 3 C s
# 72 -1.869728 3 C s 39 -1.751566 2 C s
# 82 -1.394967 3 C dxx 85 -1.321031 3 C dyy
# 12 -1.285941 1 C py 87 -1.265983 3 C dzz
# 120 1.237661 7 H s 10 -0.970958 1 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.195162D+00
# MO Center= -7.9D-02, -4.9D-02, -1.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.318418 2 C s 41 3.205364 2 C py
# 10 -2.867684 1 C s 72 -2.550446 3 C s
# 14 -1.827593 1 C s 139 -1.683622 9 H s
# 11 -1.551451 1 C px 29 1.552984 1 C dzz
# 42 1.488136 2 C pz 12 -1.384925 1 C py
#
# Vector 78 Occ=0.000000D+00 E= 1.208193D+00
# MO Center= -2.4D-01, 1.4D-01, -1.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.556499 3 C s 10 -4.517378 1 C s
# 64 -2.986148 3 C s 43 -2.543457 2 C s
# 6 2.130148 1 C s 85 -1.893856 3 C dyy
# 27 1.835695 1 C dyy 87 -1.838636 3 C dzz
# 14 1.775722 1 C s 82 -1.733085 3 C dxx
#
# Vector 79 Occ=0.000000D+00 E= 1.219045D+00
# MO Center= 1.1D-01, -1.5D-02, 7.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.244145 3 C s 43 -3.165582 2 C s
# 14 3.097779 1 C s 71 -2.408947 3 C pz
# 10 -2.138797 1 C s 149 1.971871 10 H s
# 39 -1.906874 2 C s 41 1.863537 2 C py
# 85 -1.735201 3 C dyy 64 -1.678156 3 C s
#
# Vector 80 Occ=0.000000D+00 E= 1.255452D+00
# MO Center= -4.0D-01, -3.9D-02, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.121185 1 C s 39 -4.665182 2 C s
# 11 4.154702 1 C px 43 -4.005811 2 C s
# 68 3.205004 3 C s 6 -2.738337 1 C s
# 27 -2.561114 1 C dyy 72 2.430124 3 C s
# 29 -2.187889 1 C dzz 71 -1.838661 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.283691D+00
# MO Center= 2.5D-01, -2.7D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.602029 2 C px 10 3.201072 1 C s
# 39 -2.643919 2 C s 43 -2.046299 2 C s
# 24 1.841499 1 C dxx 90 -1.758610 4 H s
# 11 1.686672 1 C px 100 1.620263 5 H s
# 73 -1.506046 3 C px 14 1.143230 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.305249D+00
# MO Center= -3.2D-01, 1.4D-02, -3.8D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.078983 3 C s 39 -8.642436 2 C s
# 72 -5.545081 3 C s 10 -3.974867 1 C s
# 71 -2.773440 3 C pz 69 -2.645712 3 C px
# 41 2.452308 2 C py 42 -2.331807 2 C pz
# 13 -2.199173 1 C pz 40 -2.144668 2 C px
#
# Vector 83 Occ=0.000000D+00 E= 1.334356D+00
# MO Center= -1.7D-01, 1.9D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.308316 2 C px 10 1.662435 1 C s
# 54 1.568710 2 C dxy 85 -1.432216 3 C dyy
# 68 1.404579 3 C s 44 -1.344317 2 C px
# 82 -1.328539 3 C dxx 43 -1.273420 2 C s
# 58 1.206413 2 C dzz 120 -1.204473 7 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.356047D+00
# MO Center= 2.5D-01, 1.9D-01, -2.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.790748 2 C s 43 -4.169089 2 C s
# 35 -3.257682 2 C s 40 -2.954304 2 C px
# 56 -2.465198 2 C dyy 53 -2.031944 2 C dxx
# 58 -1.802897 2 C dzz 72 1.806605 3 C s
# 57 -1.747364 2 C dyz 109 1.666850 6 H s
#
# Vector 85 Occ=0.000000D+00 E= 1.386253D+00
# MO Center= -3.2D-01, 1.7D-01, -5.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.480610 2 C s 99 2.403301 5 H s
# 82 -2.206239 3 C dxx 41 -2.183795 2 C py
# 14 -1.821228 1 C s 150 -1.721510 10 H s
# 64 -1.684826 3 C s 12 -1.646868 1 C py
# 109 1.598146 6 H s 24 -1.577432 1 C dxx
#
# Vector 86 Occ=0.000000D+00 E= 1.405532D+00
# MO Center= 1.5D-01, -9.2D-02, 4.2D-04, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.837124 1 C s 68 3.803632 3 C s
# 64 -2.966683 3 C s 87 -2.501855 3 C dzz
# 109 2.404859 6 H s 29 -2.253272 1 C dzz
# 82 -2.258578 3 C dxx 72 -2.202765 3 C s
# 6 -2.114889 1 C s 85 -2.082963 3 C dyy
#
# Vector 87 Occ=0.000000D+00 E= 1.419543D+00
# MO Center= 2.1D-01, 1.6D-01, 8.5D-02, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.717710 2 C s 43 3.972809 2 C s
# 11 -2.566623 1 C px 14 -2.340218 1 C s
# 41 2.174971 2 C py 72 -2.149586 3 C s
# 140 -2.152937 9 H s 100 1.960895 5 H s
# 24 -1.919494 1 C dxx 69 -1.924932 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.453636D+00
# MO Center= -2.2D-01, -8.6D-02, -5.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.510777 1 C s 39 -4.082703 2 C s
# 43 -4.006801 2 C s 119 3.783439 7 H s
# 29 -3.437356 1 C dzz 6 -2.917401 1 C s
# 72 2.791289 3 C s 28 -2.058187 1 C dyz
# 89 -2.026179 4 H s 127 -1.749915 7 H pz
#
# Vector 89 Occ=0.000000D+00 E= 1.455640D+00
# MO Center= -2.2D-01, 2.3D-01, 2.6D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.400533 2 C s 43 4.983409 2 C s
# 10 -3.415939 1 C s 27 2.490473 1 C dyy
# 14 -2.340141 1 C s 129 -1.962065 8 H s
# 13 -1.899085 1 C pz 99 -1.866511 5 H s
# 109 -1.874236 6 H s 119 1.862159 7 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.465372D+00
# MO Center= 2.4D-02, 2.3D-01, -3.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.060506 2 C s 10 -6.772607 1 C s
# 43 4.415089 2 C s 68 -3.116480 3 C s
# 58 -2.725622 2 C dzz 72 -2.590756 3 C s
# 35 -2.308909 2 C s 83 -2.303948 3 C dxy
# 110 2.082443 6 H s 57 1.962189 2 C dyz
#
# Vector 91 Occ=0.000000D+00 E= 1.478008D+00
# MO Center= -1.8D-01, -8.4D-02, 5.2D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.214833 2 C s 10 -4.415186 1 C s
# 72 -4.091325 3 C s 129 -2.582844 8 H s
# 89 -2.474300 4 H s 27 2.337161 1 C dyy
# 28 2.253525 1 C dyz 6 2.034123 1 C s
# 90 -1.997095 4 H s 12 -1.719684 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.508677D+00
# MO Center= 4.5D-01, -3.8D-01, 4.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.608016 1 C s 39 -7.184095 2 C s
# 68 7.151834 3 C s 6 -4.194624 1 C s
# 27 -3.668450 1 C dyy 56 3.663247 2 C dyy
# 35 3.535228 2 C s 129 3.454998 8 H s
# 24 -2.703933 1 C dxx 53 2.330203 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.521189D+00
# MO Center= 1.5D-01, 1.9D-01, -2.1D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.503204 2 C s 14 -9.054051 1 C s
# 68 -6.576277 3 C s 39 4.832164 2 C s
# 10 3.411273 1 C s 6 -3.095237 1 C s
# 40 2.827845 2 C px 140 -2.604735 9 H s
# 15 -2.476736 1 C px 150 -2.141370 10 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.555177D+00
# MO Center= -3.1D-02, 5.9D-02, -8.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.386811 2 C s 72 -8.428849 3 C s
# 10 8.352392 1 C s 39 -7.999301 2 C s
# 35 5.613732 2 C s 68 5.032458 3 C s
# 58 4.802207 2 C dzz 149 -4.308523 10 H s
# 53 3.769681 2 C dxx 89 3.281847 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.569146D+00
# MO Center= -7.0D-02, 4.3D-02, -1.5D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -6.556245 3 C s 10 5.979583 1 C s
# 72 4.995599 3 C s 43 -4.506772 2 C s
# 14 3.169557 1 C s 85 2.429988 3 C dyy
# 119 -2.129323 7 H s 57 -2.023572 2 C dyz
# 39 -1.818720 2 C s 110 -1.737037 6 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.597830D+00
# MO Center= -4.9D-01, 7.5D-02, -2.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.124436 1 C s 139 -3.948150 9 H s
# 39 -3.912963 2 C s 43 3.745446 2 C s
# 54 3.673931 2 C dxy 25 3.493778 1 C dxy
# 56 2.759122 2 C dyy 35 2.698379 2 C s
# 6 -2.216547 1 C s 27 -2.188789 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 1.633107D+00
# MO Center= -4.5D-01, 1.8D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.543628 2 C s 14 8.994950 1 C s
# 35 -5.634986 2 C s 43 -4.558438 2 C s
# 68 -4.252455 3 C s 56 -4.213218 2 C dyy
# 53 -4.105393 2 C dxx 6 4.061695 1 C s
# 58 -4.042196 2 C dzz 109 -2.924021 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.697524D+00
# MO Center= -7.5D-02, -3.4D-01, 2.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.364937 2 C s 99 5.099814 5 H s
# 72 -4.946516 3 C s 82 -4.535219 3 C dxx
# 68 3.935565 3 C s 64 -3.647769 3 C s
# 56 3.136859 2 C dyy 139 -3.119740 9 H s
# 39 -2.824953 2 C s 109 -2.702954 6 H s
#
# Vector 99 Occ=0.000000D+00 E= 1.744257D+00
# MO Center= 2.0D-01, 1.4D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.728479 2 C s 72 -4.464311 3 C s
# 55 -4.338263 2 C dxz 89 -3.817021 4 H s
# 68 3.590132 3 C s 26 -3.455770 1 C dxz
# 83 2.836551 3 C dxy 42 -2.732873 2 C pz
# 85 2.271362 3 C dyy 119 -2.123554 7 H s
#
# Vector 100 Occ=0.000000D+00 E= 2.587443D+00
# MO Center= -7.5D-01, 2.2D-01, -2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.666823 8 H s 119 2.532881 7 H s
# 139 -2.125011 9 H s 149 1.841024 10 H s
# 12 -1.722733 1 C py 41 1.678770 2 C py
# 13 -1.307274 1 C pz 16 1.186169 1 C py
# 42 1.125890 2 C pz 45 -1.007187 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.658888D+00
# MO Center= -4.2D-01, 2.8D-01, -1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.386877 2 C s 72 -5.007803 3 C s
# 39 -4.185809 2 C s 109 -3.177104 6 H s
# 99 -2.445194 5 H s 14 -2.413766 1 C s
# 139 1.439634 9 H s 74 -1.348873 3 C py
# 13 -1.299988 1 C pz 68 1.250234 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 2.721189D+00
# MO Center= 7.3D-01, -6.0D-01, 4.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.370844 4 H s 72 3.106117 3 C s
# 43 -2.351546 2 C s 99 2.203970 5 H s
# 64 -2.062506 3 C s 149 -1.630885 10 H s
# 70 1.354717 3 C py 39 -1.309687 2 C s
# 82 -1.254782 3 C dxx 85 -1.229467 3 C dyy
#
# Vector 103 Occ=0.000000D+00 E= 2.762416D+00
# MO Center= 3.0D-01, -1.6D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.413564 1 C s 39 2.852465 2 C s
# 43 -2.782570 2 C s 10 -2.441656 1 C s
# 109 2.226338 6 H s 149 -1.854578 10 H s
# 99 -1.724903 5 H s 119 1.455466 7 H s
# 89 -1.079948 4 H s 64 1.030478 3 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.813450D+00
# MO Center= 4.2D-01, -2.5D-01, 3.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.512383 2 C s 139 3.356244 9 H s
# 89 -3.271143 4 H s 14 -3.191517 1 C s
# 72 -1.986774 3 C s 129 -1.953609 8 H s
# 99 1.740020 5 H s 109 -1.697311 6 H s
# 69 -1.549893 3 C px 73 1.482266 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.867361D+00
# MO Center= 2.4D-01, 1.0D-01, 8.4D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -2.395782 9 H s 99 2.371141 5 H s
# 109 -1.942022 6 H s 41 1.796681 2 C py
# 69 -1.803180 3 C px 129 1.458642 8 H s
# 73 1.325924 3 C px 141 1.258160 9 H s
# 101 -1.221040 5 H s 45 -1.207346 2 C py
#
# Vector 106 Occ=0.000000D+00 E= 2.880286D+00
# MO Center= 1.1D-01, 2.6D-01, -6.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.759364 10 H s 39 -2.773075 2 C s
# 43 2.737597 2 C s 139 2.351680 9 H s
# 119 -1.876524 7 H s 148 -1.263015 10 H s
# 109 1.219767 6 H s 151 -1.125680 10 H s
# 13 1.082583 1 C pz 35 -1.054667 2 C s
#
# Vector 107 Occ=0.000000D+00 E= 2.929085D+00
# MO Center= -4.8D-02, -6.9D-02, 2.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.601740 1 C s 43 -3.829928 2 C s
# 99 3.379032 5 H s 119 3.022716 7 H s
# 129 2.661669 8 H s 64 -2.473851 3 C s
# 10 -1.914059 1 C s 35 1.807986 2 C s
# 53 1.708613 2 C dxx 6 -1.577579 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.002894D+00
# MO Center= -7.0D-02, -9.3D-02, 3.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.323846 8 H s 89 -2.104509 4 H s
# 119 1.824740 7 H s 10 -1.596179 1 C s
# 6 -1.316957 1 C s 14 1.308046 1 C s
# 64 1.191867 3 C s 109 1.066357 6 H s
# 86 -1.043250 3 C dyz 149 1.036533 10 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.089958D+00
# MO Center= 8.6D-02, 6.0D-02, -3.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.662672 2 C s 72 -2.497763 3 C s
# 109 -2.291041 6 H s 14 -1.802523 1 C s
# 99 -1.666619 5 H s 89 -1.479395 4 H s
# 86 -0.996299 3 C dyz 68 0.983239 3 C s
# 64 0.866513 3 C s 13 -0.831852 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.191665D+00
# MO Center= -7.0D-01, 1.6D-01, -5.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.022695 7 H s 13 -1.285631 1 C pz
# 39 -1.164755 2 C s 129 -1.160588 8 H s
# 26 1.069774 1 C dxz 149 1.004737 10 H s
# 109 -0.982826 6 H s 41 0.875916 2 C py
# 28 -0.867930 1 C dyz 72 -0.761500 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.218749D+00
# MO Center= -4.3D-01, -2.6D-02, -5.5D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -1.417627 3 C s 43 1.385150 2 C s
# 129 1.368963 8 H s 109 -1.341520 6 H s
# 39 -1.250697 2 C s 25 -1.229165 1 C dxy
# 12 0.921102 1 C py 19 0.915690 1 C dxy
# 10 0.736463 1 C s 16 -0.641844 1 C py
#
# Vector 112 Occ=0.000000D+00 E= 3.252489D+00
# MO Center= 4.4D-01, -4.4D-02, -3.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.275221 4 H s 139 1.821985 9 H s
# 129 1.258903 8 H s 39 -1.247781 2 C s
# 149 -1.180272 10 H s 42 -0.989112 2 C pz
# 70 0.977590 3 C py 83 -0.898720 3 C dxy
# 41 -0.880318 2 C py 66 0.753503 3 C py
#
# Vector 113 Occ=0.000000D+00 E= 3.296378D+00
# MO Center= 4.9D-01, -2.4D-01, 3.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.487396 1 C s 119 -1.372278 7 H s
# 84 1.200856 3 C dxz 43 -1.184921 2 C s
# 39 -1.157619 2 C s 78 -1.000251 3 C dxz
# 14 0.979857 1 C s 149 -0.897927 10 H s
# 40 0.837428 2 C px 53 0.798266 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.314549D+00
# MO Center= 5.6D-01, -3.9D-01, 3.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.107803 1 C s 68 -1.800265 3 C s
# 72 1.509454 3 C s 64 1.369595 3 C s
# 6 -1.050872 1 C s 83 -1.049955 3 C dxy
# 40 1.042453 2 C px 77 1.024379 3 C dxy
# 43 -0.999231 2 C s 82 0.960130 3 C dxx
#
# Vector 115 Occ=0.000000D+00 E= 3.376578D+00
# MO Center= 5.4D-01, -3.5D-01, 4.9D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.177932 1 C s 149 -1.459533 10 H s
# 42 -1.247548 2 C pz 41 -1.102430 2 C py
# 40 1.020622 2 C px 39 -0.956824 2 C s
# 129 -0.875864 8 H s 11 0.845563 1 C px
# 85 0.826304 3 C dyy 99 0.795922 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.415505D+00
# MO Center= 3.2D-01, -2.4D-01, 3.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.164070 3 C s 39 -2.686553 2 C s
# 72 -2.303969 3 C s 42 -2.205246 2 C pz
# 10 -1.668486 1 C s 149 -1.377228 10 H s
# 6 1.341024 1 C s 43 1.303146 2 C s
# 38 -1.070614 2 C pz 84 1.070633 3 C dxz
#
# Vector 117 Occ=0.000000D+00 E= 3.448722D+00
# MO Center= -4.6D-01, 2.4D-01, -3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.297345 2 C s 10 -5.467500 1 C s
# 11 -3.671279 1 C px 40 -3.401042 2 C px
# 7 -1.770087 1 C px 53 1.638348 2 C dxx
# 24 -1.530798 1 C dxx 36 -1.473254 2 C px
# 72 -1.373316 3 C s 44 1.294580 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.478721D+00
# MO Center= -3.1D-01, -6.3D-03, -4.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.808735 5 H s 25 1.395213 1 C dxy
# 65 -1.378067 3 C px 10 -1.087397 1 C s
# 8 -1.051632 1 C py 129 -1.042342 8 H s
# 41 -1.034587 2 C py 64 -1.031675 3 C s
# 83 -1.034584 3 C dxy 139 1.034749 9 H s
#
# Vector 119 Occ=0.000000D+00 E= 3.486970D+00
# MO Center= 2.2D-01, -1.5D-01, 2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.344028 3 C s 39 -2.862547 2 C s
# 129 -2.099256 8 H s 41 2.049229 2 C py
# 6 1.586683 1 C s 71 -1.577539 3 C pz
# 66 1.555189 3 C py 27 1.418049 1 C dyy
# 38 -1.422336 2 C pz 57 1.386478 2 C dyz
#
# Vector 120 Occ=0.000000D+00 E= 3.546523D+00
# MO Center= -7.0D-01, 2.3D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.788552 3 C s 43 -2.178869 2 C s
# 42 1.780789 2 C pz 13 -1.625407 1 C pz
# 26 -1.558057 1 C dxz 99 1.493749 5 H s
# 139 1.300932 9 H s 28 -1.276305 1 C dyz
# 40 1.153399 2 C px 64 -1.157485 3 C s
#
# Vector 121 Occ=0.000000D+00 E= 3.561028D+00
# MO Center= -5.4D-01, 2.3D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.384303 7 H s 9 -2.134586 1 C pz
# 72 1.755184 3 C s 129 -1.706108 8 H s
# 57 -1.542133 2 C dyz 8 -1.503843 1 C py
# 13 -1.421227 1 C pz 41 -1.383978 2 C py
# 89 1.275884 4 H s 139 1.175881 9 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.574071D+00
# MO Center= -2.9D-02, 1.6D-01, -2.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.736496 9 H s 41 -2.344659 2 C py
# 37 -2.062898 2 C py 149 -2.008553 10 H s
# 129 1.450918 8 H s 119 -1.414852 7 H s
# 12 1.331672 1 C py 89 1.301679 4 H s
# 72 1.278870 3 C s 38 -1.202214 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 3.633375D+00
# MO Center= -2.5D-01, 2.4D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.798551 2 C dxy 109 -2.620598 6 H s
# 28 -2.039906 1 C dyz 9 -1.647932 1 C pz
# 25 1.363956 1 C dxy 139 -1.308204 9 H s
# 13 -1.262482 1 C pz 48 -1.202208 2 C dxy
# 6 1.159535 1 C s 35 1.157703 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.645307D+00
# MO Center= 1.8D-02, 7.6D-02, -1.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 1.952209 9 H s 26 1.784543 1 C dxz
# 119 1.742885 7 H s 39 1.550046 2 C s
# 37 -1.539435 2 C py 56 -1.522830 2 C dyy
# 55 1.502122 2 C dxz 129 -1.413316 8 H s
# 149 -1.414145 10 H s 29 -1.328818 1 C dzz
#
# Vector 125 Occ=0.000000D+00 E= 3.647255D+00
# MO Center= 4.0D-02, 1.8D-01, -2.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 3.016723 1 C s 39 2.582199 2 C s
# 40 2.530456 2 C px 119 -2.537664 7 H s
# 68 -2.339028 3 C s 139 -2.272647 9 H s
# 35 2.201178 2 C s 14 -2.147857 1 C s
# 129 -1.994702 8 H s 149 -1.923827 10 H s
#
# Vector 126 Occ=0.000000D+00 E= 3.672444D+00
# MO Center= -4.5D-01, 2.2D-01, -2.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.354233 6 H s 129 -2.604874 8 H s
# 8 -2.264264 1 C py 28 2.156838 1 C dyz
# 25 1.825913 1 C dxy 9 1.612954 1 C pz
# 12 -1.583568 1 C py 89 -1.417266 4 H s
# 26 -1.397816 1 C dxz 56 -1.288754 2 C dyy
#
# Vector 127 Occ=0.000000D+00 E= 3.760623D+00
# MO Center= -7.6D-02, -3.4D-02, 1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -3.665677 5 H s 43 3.498571 2 C s
# 82 2.979182 3 C dxx 64 2.727985 3 C s
# 72 -2.384468 3 C s 57 2.127820 2 C dyz
# 89 -2.052873 4 H s 119 1.817074 7 H s
# 149 -1.767426 10 H s 83 1.494694 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.801057D+00
# MO Center= 2.9D-01, 5.5D-02, 7.7D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 3.023703 2 C dxz 89 3.020362 4 H s
# 85 -2.243577 3 C dyy 149 2.122354 10 H s
# 83 -2.046735 3 C dxy 84 1.630110 3 C dxz
# 64 -1.528303 3 C s 66 1.394668 3 C py
# 65 1.349177 3 C px 109 1.340525 6 H s
#
# Vector 129 Occ=0.000000D+00 E= 3.824254D+00
# MO Center= -1.1D+00, 1.2D-01, -1.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.914756 2 C s 99 -2.110403 5 H s
# 72 -2.088311 3 C s 82 1.493811 3 C dxx
# 64 1.087784 3 C s 65 1.041153 3 C px
# 14 -0.997229 1 C s 84 0.937674 3 C dxz
# 57 0.820361 2 C dyz 39 -0.739654 2 C s
#
# Vector 130 Occ=0.000000D+00 E= 3.883661D+00
# MO Center= -7.7D-03, 2.0D-01, -3.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.728071 2 C s 14 -5.452665 1 C s
# 72 -2.172208 3 C s 11 1.573070 1 C px
# 40 1.338560 2 C px 140 -1.344588 9 H s
# 7 1.324606 1 C px 15 -1.304551 1 C px
# 36 1.172037 2 C px 150 -1.125789 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.940867D+00
# MO Center= 4.2D-01, 7.6D-02, -1.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.902923 5 H s 37 0.892105 2 C py
# 149 0.882122 10 H s 139 -0.762524 9 H s
# 58 -0.661787 2 C dzz 156 0.643972 10 H py
# 72 0.639047 3 C s 55 0.628204 2 C dxz
# 65 -0.626068 3 C px 39 0.610471 2 C s
#
# Vector 132 Occ=0.000000D+00 E= 3.949736D+00
# MO Center= 4.6D-01, -4.8D-01, 4.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.415443 2 C s 139 -1.240762 9 H s
# 14 -1.182261 1 C s 72 -1.096682 3 C s
# 99 1.016016 5 H s 65 -0.783547 3 C px
# 82 -0.786546 3 C dxx 84 -0.776537 3 C dxz
# 41 0.740018 2 C py 9 -0.724373 1 C pz
#
# Vector 133 Occ=0.000000D+00 E= 3.983188D+00
# MO Center= 5.9D-01, -1.9D-01, 1.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 0.997104 2 C s 26 -0.685170 1 C dxz
# 8 -0.655566 1 C py 119 0.647990 7 H s
# 103 -0.621039 5 H py 109 0.586624 6 H s
# 89 -0.546868 4 H s 106 0.549508 5 H py
# 139 -0.513570 9 H s 13 -0.498432 1 C pz
#
# Vector 134 Occ=0.000000D+00 E= 3.993061D+00
# MO Center= 9.1D-01, -8.8D-01, 8.1D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.192026 1 C s 43 -1.536415 2 C s
# 94 0.769380 4 H pz 78 0.702103 3 C dxz
# 84 -0.676844 3 C dxz 97 -0.678112 4 H pz
# 104 -0.596489 5 H pz 107 0.571856 5 H pz
# 86 -0.567533 3 C dyz 44 0.523921 2 C px
#
# Vector 135 Occ=0.000000D+00 E= 4.004765D+00
# MO Center= 4.6D-01, 1.8D-01, -6.3D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.841454 2 C s 83 -1.171609 3 C dxy
# 89 1.099921 4 H s 99 0.884091 5 H s
# 64 -0.792598 3 C s 58 -0.747265 2 C dzz
# 35 -0.713858 2 C s 14 0.691459 1 C s
# 85 -0.668614 3 C dyy 57 -0.659089 2 C dyz
#
# Vector 136 Occ=0.000000D+00 E= 4.051288D+00
# MO Center= -4.2D-01, 1.8D-01, -3.4D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.052179 2 C dxz 14 1.019894 1 C s
# 43 -0.935491 2 C s 99 0.870053 5 H s
# 109 -0.818833 6 H s 84 -0.771520 3 C dxz
# 68 -0.666780 3 C s 139 0.663845 9 H s
# 44 0.626931 2 C px 112 -0.628935 6 H px
#
# Vector 137 Occ=0.000000D+00 E= 4.066946D+00
# MO Center= -5.3D-01, 2.4D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.113187 1 C s 41 0.842021 2 C py
# 140 -0.718752 9 H s 150 0.710601 10 H s
# 145 0.703159 9 H px 45 0.644564 2 C py
# 42 0.626877 2 C pz 135 0.617280 8 H px
# 132 -0.608030 8 H px 120 -0.595063 7 H s
#
# Vector 138 Occ=0.000000D+00 E= 4.118340D+00
# MO Center= 2.8D-01, -4.3D-02, 4.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.200844 2 C s 68 -2.160197 3 C s
# 35 -1.237119 2 C s 43 -1.132896 2 C s
# 70 -1.015691 3 C py 71 1.003909 3 C pz
# 72 0.992157 3 C s 42 0.946540 2 C pz
# 64 0.834854 3 C s 12 -0.785964 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.137122D+00
# MO Center= -6.4D-01, 1.8D-01, -1.9D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.445149 1 C s 40 -0.895831 2 C px
# 72 -0.849339 3 C s 11 -0.782750 1 C px
# 28 -0.779458 1 C dyz 70 0.712880 3 C py
# 99 0.703448 5 H s 109 -0.672863 6 H s
# 13 0.537911 1 C pz 89 0.531214 4 H s
#
# Vector 140 Occ=0.000000D+00 E= 4.146427D+00
# MO Center= -1.1D+00, 1.3D-01, -5.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.141506 1 C pz 41 -1.108291 2 C py
# 68 -0.855953 3 C s 72 0.846627 3 C s
# 14 -0.774949 1 C s 137 -0.709519 8 H pz
# 116 -0.680868 6 H py 43 -0.672605 2 C s
# 139 0.672152 9 H s 134 0.667211 8 H pz
#
# Vector 141 Occ=0.000000D+00 E= 4.175568D+00
# MO Center= 1.2D-01, 1.7D-01, -2.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.780365 2 C s 39 1.727209 2 C s
# 72 -1.703239 3 C s 14 1.438631 1 C s
# 42 -1.223527 2 C pz 89 1.002833 4 H s
# 83 -0.924900 3 C dxy 109 -0.915474 6 H s
# 11 -0.900420 1 C px 10 -0.799582 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 4.214645D+00
# MO Center= -2.9D-02, 1.3D-01, -2.8D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.549459 2 C s 68 -1.769530 3 C s
# 10 -1.753078 1 C s 69 1.031392 3 C px
# 41 -1.017220 2 C py 35 -0.897536 2 C s
# 40 -0.885516 2 C px 42 0.889605 2 C pz
# 12 0.869336 1 C py 71 0.842225 3 C pz
#
# Vector 143 Occ=0.000000D+00 E= 4.241315D+00
# MO Center= -3.8D-02, 2.6D-01, -3.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.731675 2 C s 68 -2.341651 3 C s
# 14 1.491784 1 C s 43 1.338888 2 C s
# 99 0.983119 5 H s 11 -0.977129 1 C px
# 42 0.913841 2 C pz 130 -0.841701 8 H s
# 120 -0.777605 7 H s 29 0.764433 1 C dzz
#
# Vector 144 Occ=0.000000D+00 E= 4.334543D+00
# MO Center= -8.2D-01, 2.1D-01, -2.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.969519 1 C s 99 1.445076 5 H s
# 43 1.365837 2 C s 82 -1.274569 3 C dxx
# 129 -1.220436 8 H s 14 1.208308 1 C s
# 119 -1.181338 7 H s 40 -1.163675 2 C px
# 7 -1.084103 1 C px 109 -1.060485 6 H s
#
# Vector 145 Occ=0.000000D+00 E= 4.531878D+00
# MO Center= 2.6D-01, -1.5D-01, 1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.510341 2 C s 72 -2.235809 3 C s
# 68 2.035216 3 C s 14 1.552616 1 C s
# 89 -1.256057 4 H s 99 -1.259238 5 H s
# 83 0.985871 3 C dxy 150 -0.926504 10 H s
# 39 -0.906924 2 C s 140 -0.839179 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.813505D+00
# MO Center= -6.9D-02, -6.3D-02, 4.9D-03, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.250086 2 C s 14 -1.950705 1 C s
# 36 -1.545249 2 C px 7 -1.330488 1 C px
# 39 -1.212501 2 C s 24 -0.927783 1 C dxx
# 68 0.924190 3 C s 6 -0.873738 1 C s
# 53 0.810069 2 C dxx 40 -0.704687 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.931349D+00
# MO Center= 5.3D-01, -1.1D-01, -1.0D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.693731 2 C s 72 -2.348010 3 C s
# 14 -2.151032 1 C s 35 1.335570 2 C s
# 38 1.160588 2 C pz 64 -1.156523 3 C s
# 58 1.083242 2 C dzz 10 1.027979 1 C s
# 82 -0.968759 3 C dxx 39 -0.938828 2 C s
#
# Vector 148 Occ=0.000000D+00 E= 5.029083D+00
# MO Center= 1.1D+00, -7.7D-01, 8.4D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.104117 5 H s 65 1.072292 3 C px
# 90 -0.984785 4 H s 102 0.880909 5 H px
# 73 -0.852103 3 C px 66 0.767955 3 C py
# 93 0.750052 4 H py 78 0.701150 3 C dxz
# 89 0.632121 4 H s 79 -0.597421 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.062078D+00
# MO Center= -2.2D-01, 3.1D-01, -4.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.199449 2 C py 139 -1.203552 9 H s
# 8 0.989736 1 C py 149 0.968591 10 H s
# 129 0.852555 8 H s 143 0.760666 9 H py
# 54 0.742743 2 C dxy 133 0.640847 8 H py
# 19 -0.635059 1 C dxy 140 0.601992 9 H s
#
# Vector 150 Occ=0.000000D+00 E= 5.104990D+00
# MO Center= -1.3D+00, 6.2D-01, -3.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.286782 2 C s 72 -2.373888 3 C s
# 9 -1.435280 1 C pz 39 -1.153577 2 C s
# 22 -1.127264 1 C dyz 55 -1.064180 2 C dxz
# 109 -1.030244 6 H s 20 0.920507 1 C dxz
# 119 0.775936 7 H s 68 0.751019 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.113869D+00
# MO Center= -5.1D-01, 1.7D-01, -2.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.066397 1 C py 43 0.962370 2 C s
# 19 -0.742861 1 C dxy 133 0.686263 8 H py
# 54 0.657360 2 C dxy 140 -0.596678 9 H s
# 129 0.590646 8 H s 143 -0.566389 9 H py
# 37 -0.561707 2 C py 119 -0.556091 7 H s
#
# Vector 152 Occ=0.000000D+00 E= 8.748015D+00
# MO Center= 7.5D-01, -3.7D-01, 4.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.069404 3 C s 68 4.888484 3 C s
# 39 3.664993 2 C s 35 3.054061 2 C s
# 76 -2.758423 3 C dxx 79 -2.767859 3 C dyy
# 81 -2.760799 3 C dzz 10 -2.243998 1 C s
# 82 -2.003185 3 C dxx 87 -1.989955 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825844D+00
# MO Center= -1.1D+00, 2.9D-01, -2.9D-01, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.013464 1 C s 6 6.481790 1 C s
# 18 -3.128946 1 C dxx 21 -3.142208 1 C dyy
# 23 -3.141352 1 C dzz 29 -2.493299 1 C dzz
# 24 -2.459968 1 C dxx 27 -2.468184 1 C dyy
# 2 -1.781842 1 C s 35 1.371956 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.847310D+00
# MO Center= 5.0D-01, 6.0D-02, -8.3D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.789022 2 C s 35 5.239512 2 C s
# 68 -4.591055 3 C s 64 -2.817023 3 C s
# 50 -2.762652 2 C dyy 47 -2.746685 2 C dxx
# 52 -2.754757 2 C dzz 56 -2.478682 2 C dyy
# 53 -2.433242 2 C dxx 58 -2.393744 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.473727D+01
# MO Center= 8.8D-01, -5.1D-01, 6.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.910523 3 C s 64 5.802978 3 C s
# 60 -4.202153 3 C s 81 -2.563599 3 C dzz
# 76 -2.533155 3 C dxx 79 -2.545035 3 C dyy
# 39 2.517246 2 C s 87 -2.445884 3 C dzz
# 59 2.380897 3 C s 72 -2.342828 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509517D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.090851 1 C s 6 5.648445 1 C s
# 2 -4.305149 1 C s 24 -2.658497 1 C dxx
# 18 -2.635704 1 C dxx 21 -2.619063 1 C dyy
# 23 -2.615626 1 C dzz 29 -2.550463 1 C dzz
# 27 -2.507193 1 C dyy 1 2.424919 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.542173D+01
# MO Center= 2.9D-01, 2.0D-01, -2.5D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.879542 2 C s 35 4.702931 2 C s
# 10 -4.145531 1 C s 31 -4.162521 2 C s
# 68 -3.986770 3 C s 53 -2.948563 2 C dxx
# 56 -2.926413 2 C dyy 58 -2.834973 2 C dzz
# 50 -2.549539 2 C dyy 52 -2.549186 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017700D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565183 2 C s 31 0.452989 2 C s
# 39 0.072088 2 C s 35 0.029067 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016402D+01
# MO Center= 9.6D-01, -6.0D-01, 7.2D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565380 3 C s 60 0.453699 3 C s
# 68 0.054527 3 C s 64 0.031578 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016193D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565153 1 C s 2 0.453141 1 C s
# 10 0.063290 1 C s 6 0.032281 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.791260D-01
# MO Center= -5.4D-02, 1.5D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349794 2 C s 6 0.272736 1 C s
# 64 0.191255 3 C s 31 -0.128817 2 C s
# 39 0.118246 2 C s 2 -0.099912 1 C s
# 10 0.091564 1 C s 30 -0.086337 2 C s
# 68 0.077198 3 C s 60 -0.070752 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.634792D-01
# MO Center= -2.4D-01, -2.4D-02, 4.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.329412 1 C s 64 -0.291390 3 C s
# 10 0.145583 1 C s 68 -0.130499 3 C s
# 2 -0.120160 1 C s 35 -0.116719 2 C s
# 60 0.106225 3 C s 36 -0.094787 2 C px
# 109 0.087091 6 H s 1 -0.080106 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.721962D-01
# MO Center= 4.5D-01, -2.0D-01, 1.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.279197 3 C s 35 0.267091 2 C s
# 68 -0.140527 3 C s 6 -0.131696 1 C s
# 89 -0.120329 4 H s 39 0.105098 2 C s
# 60 0.099593 3 C s 139 0.098729 9 H s
# 88 -0.097373 4 H s 149 0.094231 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.568476D-01
# MO Center= 1.7D-01, 8.2D-02, 1.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.172536 2 C py 8 0.143443 1 C py
# 99 0.139887 5 H s 139 0.136960 9 H s
# 65 0.122839 3 C px 33 0.121993 2 C py
# 4 0.103416 1 C py 89 -0.099927 4 H s
# 41 0.096499 2 C py 138 0.096339 9 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.383371D-01
# MO Center= -2.2D-01, 1.8D-01, -1.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.193070 1 C pz 38 0.184627 2 C pz
# 109 -0.141868 6 H s 5 0.139166 1 C pz
# 34 0.126563 2 C pz 99 -0.126377 5 H s
# 149 -0.125246 10 H s 65 -0.123420 3 C px
# 119 0.118341 7 H s 13 0.113797 1 C pz
#
# Vector 9 Occ=1.000000D+00 E=-4.065503D-01
# MO Center= -1.1D-01, -3.6D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.195911 4 H s 66 -0.162632 3 C py
# 129 -0.158436 8 H s 8 0.156374 1 C py
# 36 -0.132213 2 C px 88 0.129337 4 H s
# 62 -0.121974 3 C py 7 0.117349 1 C px
# 4 0.111586 1 C py 128 -0.111936 8 H s
#
# Vector 10 Occ=1.000000D+00 E=-3.606504D-01
# MO Center= -3.0D-01, 1.5D-01, -1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.194579 2 C px 7 0.187275 1 C px
# 119 -0.146258 7 H s 8 -0.139688 1 C py
# 32 -0.130026 2 C px 3 0.127085 1 C px
# 40 -0.125258 2 C px 149 -0.121748 10 H s
# 11 0.119211 1 C px 99 0.108808 5 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.514379D-01
# MO Center= -2.8D-01, 1.9D-01, -1.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.187554 2 C pz 109 -0.177711 6 H s
# 9 0.176599 1 C pz 5 0.127518 1 C pz
# 42 -0.128022 2 C pz 13 0.125964 1 C pz
# 34 -0.126348 2 C pz 108 -0.125998 6 H s
# 66 -0.122080 3 C py 119 0.122426 7 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.439010D-01
# MO Center= 2.4D-02, 1.1D-01, -6.0D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.191667 9 H s 37 0.160163 2 C py
# 129 0.145494 8 H s 7 -0.137864 1 C px
# 36 0.135382 2 C px 138 0.135835 9 H s
# 99 -0.118751 5 H s 89 0.117378 4 H s
# 33 0.113727 2 C py 140 0.112031 9 H s
#
# Vector 13 Occ=0.000000D+00 E=-6.226946D-02
# MO Center= 8.5D-01, -5.1D-01, 7.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.287738 3 C pz 75 -0.283530 3 C pz
# 14 0.281389 1 C s 150 -0.240257 10 H s
# 67 -0.232267 3 C pz 70 -0.213732 3 C py
# 74 -0.205567 3 C py 69 0.171199 3 C px
# 151 -0.170977 10 H s 63 -0.163171 3 C pz
#
# Vector 14 Occ=0.000000D+00 E=-4.703756D-03
# MO Center= -7.6D-02, 2.1D-01, -5.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.383858 1 C s 43 1.096682 2 C s
# 151 -1.066642 10 H s 72 1.033449 3 C s
# 111 -0.959749 6 H s 101 -0.935267 5 H s
# 131 -0.816833 8 H s 121 -0.766662 7 H s
# 141 -0.760485 9 H s 44 0.466374 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.531525D-02
# MO Center= 7.8D-03, 1.9D-01, -4.3D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.373972 2 C s 14 5.305204 1 C s
# 101 2.112309 5 H s 131 -1.710849 8 H s
# 111 -1.261134 6 H s 141 1.241110 9 H s
# 73 -1.217094 3 C px 151 1.059516 10 H s
# 121 -0.835755 7 H s 44 0.726990 2 C px
#
# Vector 16 Occ=0.000000D+00 E= 1.746395D-02
# MO Center= 4.2D-01, -6.2D-01, 4.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.709561 2 C s 72 -3.261729 3 C s
# 91 2.115409 4 H s 111 -1.641262 6 H s
# 141 -1.591367 9 H s 101 1.498769 5 H s
# 14 -0.899466 1 C s 15 -0.552295 1 C px
# 17 -0.523775 1 C pz 151 -0.493802 10 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.389525D-02
# MO Center= -6.3D-02, 4.0D-01, -5.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -3.288396 10 H s 43 3.174675 2 C s
# 14 -2.447277 1 C s 121 1.989700 7 H s
# 141 1.911035 9 H s 45 -1.263497 2 C py
# 72 -1.176109 3 C s 46 -0.867306 2 C pz
# 101 0.752553 5 H s 131 -0.646347 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.414458D-02
# MO Center= -8.2D-02, 4.1D-01, -4.8D-03, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.122865 2 C s 72 -5.679948 3 C s
# 14 -4.153916 1 C s 111 3.546053 6 H s
# 101 3.507458 5 H s 141 -2.958504 9 H s
# 91 -1.865361 4 H s 74 -1.847017 3 C py
# 46 1.320660 2 C pz 15 -1.021887 1 C px
#
# Vector 19 Occ=0.000000D+00 E= 5.170391D-02
# MO Center= -3.3D-01, -5.0D-01, 2.6D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.972475 4 H s 101 -3.897161 5 H s
# 111 3.605194 6 H s 121 -2.937701 7 H s
# 73 2.854269 3 C px 72 -2.544784 3 C s
# 141 2.334639 9 H s 17 2.262187 1 C pz
# 131 -2.085642 8 H s 151 -2.046309 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.603221D-02
# MO Center= -8.5D-01, -2.8D-01, 9.8D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.362925 8 H s 121 -3.752778 7 H s
# 151 -2.967569 10 H s 141 2.744579 9 H s
# 16 1.582301 1 C py 46 -1.436881 2 C pz
# 72 1.250821 3 C s 45 -1.217390 2 C py
# 43 -1.086032 2 C s 17 0.964563 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.657232D-02
# MO Center= -5.8D-02, 1.3D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.971402 2 C s 72 -7.528015 3 C s
# 14 -4.664458 1 C s 46 3.472200 2 C pz
# 45 -3.092273 2 C py 44 -1.917693 2 C px
# 73 1.643157 3 C px 75 1.567175 3 C pz
# 17 -1.452540 1 C pz 16 1.376135 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.479718D-02
# MO Center= -6.2D-01, 3.1D-02, -1.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.856283 2 C s 14 -7.182241 1 C s
# 72 -5.345680 3 C s 15 -4.112723 1 C px
# 141 2.497486 9 H s 44 -2.470182 2 C px
# 121 -1.914418 7 H s 46 1.897534 2 C pz
# 45 -1.812804 2 C py 73 1.715305 3 C px
#
# Vector 23 Occ=0.000000D+00 E= 1.017565D-01
# MO Center= 5.8D-01, -2.1D-01, 1.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.631106 2 C s 14 -8.645155 1 C s
# 72 -6.909295 3 C s 75 3.255650 3 C pz
# 15 -2.297241 1 C px 74 -1.776116 3 C py
# 141 1.765495 9 H s 46 1.732605 2 C pz
# 151 1.610418 10 H s 121 1.476595 7 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.082791D-01
# MO Center= 2.4D-01, 7.0D-01, -3.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.016031 3 C s 46 -2.493012 2 C pz
# 44 -2.434781 2 C px 91 -2.071843 4 H s
# 111 -2.000217 6 H s 45 1.885695 2 C py
# 131 1.885997 8 H s 101 1.661204 5 H s
# 17 1.549513 1 C pz 121 -1.287423 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.234732D-01
# MO Center= -6.4D-01, 1.8D-01, -7.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.258779 2 C s 14 5.780925 1 C s
# 131 -4.557082 8 H s 111 -2.441682 6 H s
# 101 -2.376532 5 H s 16 -2.353388 1 C py
# 15 -2.086953 1 C px 17 -1.844085 1 C pz
# 68 -1.425016 3 C s 10 -1.413821 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.283067D-01
# MO Center= 6.2D-01, -7.9D-03, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.245419 2 C s 72 -9.149898 3 C s
# 14 6.762364 1 C s 44 6.291586 2 C px
# 131 5.196623 8 H s 75 4.840865 3 C pz
# 45 -4.323528 2 C py 16 3.876389 1 C py
# 91 -3.383943 4 H s 74 -2.856766 3 C py
#
# Vector 27 Occ=0.000000D+00 E= 1.339219D-01
# MO Center= 5.7D-03, -4.6D-01, 9.6D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.981098 1 C s 43 -8.530777 2 C s
# 44 6.914063 2 C px 15 6.215649 1 C px
# 91 -4.890471 4 H s 74 -4.692108 3 C py
# 121 3.853073 7 H s 46 3.666004 2 C pz
# 45 2.391746 2 C py 16 -2.015030 1 C py
#
# Vector 28 Occ=0.000000D+00 E= 1.365697D-01
# MO Center= -1.1D-01, -2.5D-01, 3.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.693457 2 C s 14 -13.483666 1 C s
# 72 -8.864561 3 C s 141 -4.531915 9 H s
# 91 3.570054 4 H s 121 3.577096 7 H s
# 151 -3.228834 10 H s 131 2.008935 8 H s
# 17 -1.956709 1 C pz 101 1.854497 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.405537D-01
# MO Center= 3.3D-01, 3.9D-01, 2.9D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.684349 1 C s 43 -11.534336 2 C s
# 72 -10.938629 3 C s 44 9.679913 2 C px
# 101 4.908550 5 H s 111 -4.532109 6 H s
# 15 4.337178 1 C px 73 -4.191521 3 C px
# 17 -4.089272 1 C pz 74 -3.444144 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.466435D-01
# MO Center= 7.8D-02, 6.2D-02, -5.2D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.698612 2 C s 14 11.218618 1 C s
# 151 6.106345 10 H s 141 -4.626573 9 H s
# 45 3.842663 2 C py 46 2.929127 2 C pz
# 121 -2.448195 7 H s 91 2.347212 4 H s
# 44 2.102037 2 C px 15 1.850697 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.622284D-01
# MO Center= 8.6D-01, -1.4D-01, 6.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.964161 1 C s 43 -12.765408 2 C s
# 101 -8.038736 5 H s 73 7.045221 3 C px
# 91 5.723942 4 H s 45 -5.629054 2 C py
# 72 -5.066806 3 C s 141 5.085929 9 H s
# 15 4.998304 1 C px 74 3.349008 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.682068D-01
# MO Center= -5.8D-01, 1.4D-01, -1.7D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.554255 2 C s 72 -31.510555 3 C s
# 111 7.646446 6 H s 46 5.874657 2 C pz
# 75 5.425945 3 C pz 45 -4.741129 2 C py
# 73 4.703212 3 C px 74 -3.993152 3 C py
# 17 3.781021 1 C pz 131 -3.364704 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.787904D-01
# MO Center= 3.4D-01, -6.0D-01, 1.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.045527 2 C s 14 -10.275242 1 C s
# 72 -6.184292 3 C s 91 -5.161078 4 H s
# 101 4.579549 5 H s 73 -3.704668 3 C px
# 74 -3.638418 3 C py 68 -2.991168 3 C s
# 100 2.467176 5 H s 15 -2.235150 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.865700D-01
# MO Center= -4.8D-01, -3.0D-01, 2.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.194255 2 C s 14 -5.534395 1 C s
# 151 3.858204 10 H s 141 -3.743436 9 H s
# 45 3.666440 2 C py 121 3.119769 7 H s
# 131 -2.898682 8 H s 46 2.810863 2 C pz
# 72 -2.467426 3 C s 68 -2.454735 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.936536D-01
# MO Center= -5.4D-01, 1.6D-01, 3.0D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.298436 3 C s 14 -5.854739 1 C s
# 46 -4.531489 2 C pz 43 -4.449536 2 C s
# 44 -3.747653 2 C px 74 3.394579 3 C py
# 131 2.628876 8 H s 15 -2.596460 1 C px
# 75 -2.517658 3 C pz 16 2.395503 1 C py
#
# Vector 36 Occ=0.000000D+00 E= 2.105196D-01
# MO Center= -2.7D-01, -4.3D-02, -2.4D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.600389 3 C s 43 -12.136165 2 C s
# 46 -3.819590 2 C pz 73 -3.647761 3 C px
# 75 -2.603447 3 C pz 17 -2.399445 1 C pz
# 121 2.394432 7 H s 150 -2.320553 10 H s
# 130 2.247552 8 H s 45 2.047407 2 C py
#
# Vector 37 Occ=0.000000D+00 E= 2.409349D-01
# MO Center= -2.6D-01, -3.4D-02, -1.7D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.511290 2 C s 14 -21.711569 1 C s
# 72 -13.465978 3 C s 44 -6.070716 2 C px
# 73 5.643329 3 C px 15 -5.319915 1 C px
# 45 -4.245638 2 C py 101 -3.716904 5 H s
# 75 3.267192 3 C pz 150 -3.266458 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.639114D-01
# MO Center= 3.0D-01, 9.6D-02, 2.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.405538 2 C s 14 -23.708431 1 C s
# 72 -12.865566 3 C s 46 5.509765 2 C pz
# 74 -5.361739 3 C py 73 -5.197415 3 C px
# 101 4.909223 5 H s 10 -4.703425 1 C s
# 15 -4.326814 1 C px 100 4.001701 5 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.813444D-01
# MO Center= -3.4D-01, 9.3D-02, -2.0D-02, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.902595 1 C s 72 -7.778165 3 C s
# 10 6.790796 1 C s 39 -6.603172 2 C s
# 44 4.254129 2 C px 46 3.557033 2 C pz
# 130 -3.525179 8 H s 120 -3.263511 7 H s
# 68 3.069089 3 C s 74 -3.040790 3 C py
#
# Vector 40 Occ=0.000000D+00 E= 2.989938D-01
# MO Center= 3.0D-02, -8.3D-02, -3.4D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.272437 2 C s 72 -16.106257 3 C s
# 73 6.227597 3 C px 10 -5.629636 1 C s
# 45 -4.804626 2 C py 14 -4.730512 1 C s
# 75 4.666222 3 C pz 101 -3.635040 5 H s
# 111 3.438174 6 H s 90 2.802994 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.302202D-01
# MO Center= 1.8D-01, 3.2D-01, -4.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.116075 2 C s 72 -21.652384 3 C s
# 39 7.184593 2 C s 150 -5.721093 10 H s
# 140 -5.558526 9 H s 68 -4.235514 3 C s
# 151 -3.437683 10 H s 141 -3.379560 9 H s
# 75 3.146149 3 C pz 130 -3.116487 8 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.064417D-01
# MO Center= -3.0D-01, 2.5D-01, -3.8D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.172931 2 C s 14 4.897700 1 C s
# 10 3.992886 1 C s 35 -2.505173 2 C s
# 44 2.020839 2 C px 120 -1.942885 7 H s
# 6 -1.931219 1 C s 130 -1.635823 8 H s
# 17 1.472922 1 C pz 56 -1.384091 2 C dyy
#
# Vector 43 Occ=0.000000D+00 E= 4.190549D-01
# MO Center= 1.0D-01, -1.3D-02, -1.3D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.438677 2 C s 72 -7.079071 3 C s
# 68 -6.925183 3 C s 14 -3.077519 1 C s
# 64 2.662033 3 C s 46 2.297946 2 C pz
# 130 -2.104296 8 H s 111 1.912461 6 H s
# 45 -1.865234 2 C py 16 -1.754779 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.269518D-01
# MO Center= -4.7D-01, 3.6D-01, -2.8D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.169534 3 C s 120 2.346844 7 H s
# 141 2.021600 9 H s 140 1.942850 9 H s
# 150 -1.918682 10 H s 10 -1.685506 1 C s
# 46 -1.658105 2 C pz 45 -1.643783 2 C py
# 130 -1.600868 8 H s 64 -1.476406 3 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.327831D-01
# MO Center= -2.0D-01, -5.2D-02, 8.6D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.801880 1 C s 43 -5.721748 2 C s
# 72 4.053242 3 C s 14 3.902232 1 C s
# 91 3.680897 4 H s 74 3.564549 3 C py
# 101 -3.161049 5 H s 73 2.988711 3 C px
# 110 -2.682573 6 H s 90 2.544322 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.850586D-01
# MO Center= -4.4D-01, 2.4D-01, -2.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.961725 1 C s 39 -4.378503 2 C s
# 45 -4.067006 2 C py 46 -3.135606 2 C pz
# 16 2.941044 1 C py 68 2.432223 3 C s
# 43 -2.387432 2 C s 6 -2.370051 1 C s
# 141 2.292030 9 H s 151 -2.286684 10 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.999107D-01
# MO Center= 9.6D-01, -6.5D-01, 9.1D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.018260 3 C s 10 5.013446 1 C s
# 39 -4.886593 2 C s 43 -3.632856 2 C s
# 68 -2.906326 3 C s 101 -2.690887 5 H s
# 100 -2.663137 5 H s 90 -1.753898 4 H s
# 44 -1.693649 2 C px 64 1.613720 3 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.159545D-01
# MO Center= 1.5D-02, -3.3D-01, 2.3D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.024620 1 C s 39 -10.824949 2 C s
# 68 7.200009 3 C s 14 -5.364634 1 C s
# 6 -3.432534 1 C s 35 3.179571 2 C s
# 72 -3.172115 3 C s 43 2.837565 2 C s
# 64 -2.771908 3 C s 150 2.753021 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.337197D-01
# MO Center= -3.2D-01, 1.2D-01, -3.2D-02, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.959798 3 C s 14 6.361648 1 C s
# 43 -4.822704 2 C s 44 4.275694 2 C px
# 39 -4.134024 2 C s 17 -2.895740 1 C pz
# 73 -2.691064 3 C px 101 2.374093 5 H s
# 111 -2.319515 6 H s 141 -2.314899 9 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.499392D-01
# MO Center= -8.8D-05, 3.5D-01, -7.7D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.170575 1 C s 72 5.750268 3 C s
# 39 -5.306399 2 C s 68 -3.618263 3 C s
# 6 -3.448817 1 C s 43 -3.392683 2 C s
# 45 2.540924 2 C py 14 -2.465033 1 C s
# 73 -2.358948 3 C px 41 -2.323251 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.552960D-01
# MO Center= -1.3D-01, -3.1D-01, 1.8D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.685573 3 C s 72 -3.928856 3 C s
# 39 3.452952 2 C s 111 2.068898 6 H s
# 121 -1.970243 7 H s 13 -1.928679 1 C pz
# 91 1.826936 4 H s 17 1.784582 1 C pz
# 10 -1.774429 1 C s 64 -1.688415 3 C s
#
# Vector 52 Occ=0.000000D+00 E= 5.617282D-01
# MO Center= 4.1D-01, 5.2D-01, -4.3D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.253374 2 C s 72 -6.211853 3 C s
# 43 6.097325 2 C s 68 2.980697 3 C s
# 10 2.489075 1 C s 131 -2.495797 8 H s
# 140 -2.266297 9 H s 46 2.129233 2 C pz
# 35 -1.932665 2 C s 150 -1.794029 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.654758D-01
# MO Center= -1.0D+00, 4.7D-01, -3.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.734520 2 C s 14 4.548989 1 C s
# 11 -3.159917 1 C px 44 3.101216 2 C px
# 40 -3.013339 2 C px 15 2.691098 1 C px
# 12 2.641137 1 C py 111 2.542350 6 H s
# 110 -2.451619 6 H s 68 2.390720 3 C s
#
# Vector 54 Occ=0.000000D+00 E= 5.764112D-01
# MO Center= -2.3D-01, 8.0D-02, -3.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.060749 2 C s 39 4.835099 2 C s
# 10 -3.601227 1 C s 91 3.126385 4 H s
# 72 -3.066044 3 C s 73 3.013207 3 C px
# 14 -2.919547 1 C s 110 2.701698 6 H s
# 150 -2.679731 10 H s 101 -2.458173 5 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.851115D-01
# MO Center= -9.1D-01, 6.2D-02, -1.8D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.352998 2 C s 43 10.418005 2 C s
# 68 -7.328155 3 C s 72 -5.587823 3 C s
# 35 -3.893557 2 C s 11 -3.673380 1 C px
# 140 -3.617735 9 H s 14 -2.986829 1 C s
# 130 -2.638871 8 H s 131 2.647189 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.949426D-01
# MO Center= 5.2D-01, -1.5D-01, -1.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.471941 2 C s 14 -3.602165 1 C s
# 68 -2.317509 3 C s 72 -2.187838 3 C s
# 42 -2.107250 2 C pz 151 1.794145 10 H s
# 46 1.688536 2 C pz 100 1.630727 5 H s
# 150 -1.344754 10 H s 15 -1.240650 1 C px
#
# Vector 57 Occ=0.000000D+00 E= 6.044616D-01
# MO Center= 6.2D-01, -4.3D-01, 5.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.909111 2 C s 14 -2.608223 1 C s
# 121 2.427774 7 H s 68 -2.047238 3 C s
# 10 -1.949763 1 C s 71 1.670343 3 C pz
# 13 1.562391 1 C pz 69 -1.496020 3 C px
# 90 -1.318937 4 H s 72 1.249994 3 C s
#
# Vector 58 Occ=0.000000D+00 E= 6.141016D-01
# MO Center= 8.9D-01, -4.8D-01, 7.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 -4.278611 5 H s 43 -4.254145 2 C s
# 14 4.106860 1 C s 10 3.537619 1 C s
# 73 3.452960 3 C px 90 3.447363 4 H s
# 69 2.709168 3 C px 46 -2.517939 2 C pz
# 17 2.033860 1 C pz 140 1.996487 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.380318D-01
# MO Center= 5.7D-01, -2.4D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.747843 2 C s 43 12.029469 2 C s
# 14 -10.692700 1 C s 68 -9.472576 3 C s
# 71 3.434433 3 C pz 150 -3.266567 10 H s
# 44 -3.002564 2 C px 72 3.015283 3 C s
# 15 -2.719356 1 C px 69 2.648395 3 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.539063D-01
# MO Center= 5.6D-03, -1.8D-01, 1.8D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.312888 1 C s 43 -12.979068 2 C s
# 10 7.412288 1 C s 72 6.082420 3 C s
# 39 5.891304 2 C s 68 -5.400090 3 C s
# 130 -3.480899 8 H s 120 -3.286669 7 H s
# 110 -3.144564 6 H s 40 2.868225 2 C px
#
# Vector 61 Occ=0.000000D+00 E= 6.943769D-01
# MO Center= -3.4D-01, 1.8D-01, -8.5D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.704356 3 C s 43 14.976349 2 C s
# 14 10.477500 1 C s 10 -5.809154 1 C s
# 68 5.014676 3 C s 73 3.267951 3 C px
# 120 -3.164937 7 H s 75 3.134562 3 C pz
# 11 -3.098860 1 C px 130 -2.942908 8 H s
#
# Vector 62 Occ=0.000000D+00 E= 7.377394D-01
# MO Center= 4.6D-02, 1.6D-01, -3.2D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.492244 2 C s 39 -15.102457 2 C s
# 14 -13.768563 1 C s 72 -13.548202 3 C s
# 10 9.953036 1 C s 35 4.276492 2 C s
# 40 3.774688 2 C px 68 3.695638 3 C s
# 15 -3.287465 1 C px 140 -3.048658 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.819135D-01
# MO Center= -1.1D-01, 6.7D-02, -2.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.163726 2 C s 39 -4.801681 2 C s
# 14 -4.092868 1 C s 72 -3.582046 3 C s
# 68 2.463142 3 C s 10 2.441334 1 C s
# 12 -1.932230 1 C py 41 1.671605 2 C py
# 69 1.558183 3 C px 99 -1.478317 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.861278D-01
# MO Center= -9.5D-02, 1.8D-01, 2.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.606304 2 C s 14 -5.764854 1 C s
# 39 -5.022574 2 C s 10 3.907729 1 C s
# 72 -2.375149 3 C s 42 -1.798543 2 C pz
# 13 1.729540 1 C pz 70 1.514150 3 C py
# 6 -1.355973 1 C s 69 1.316462 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.437324D-01
# MO Center= -5.8D-01, 7.4D-02, 4.7D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.896629 3 C s 43 2.632960 2 C s
# 72 -2.573216 3 C s 10 -1.480674 1 C s
# 42 -1.167562 2 C pz 40 -0.998507 2 C px
# 13 0.910496 1 C pz 45 -0.865979 2 C py
# 150 -0.853996 10 H s 69 0.826503 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.098957D-01
# MO Center= 7.7D-02, -2.5D-01, 2.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.736203 3 C s 43 3.426462 2 C s
# 10 -3.021754 1 C s 68 2.341266 3 C s
# 70 -1.855947 3 C py 89 -1.669875 4 H s
# 41 1.267227 2 C py 69 -1.233687 3 C px
# 91 1.089804 4 H s 6 1.077389 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.292013D-01
# MO Center= 5.4D-01, -5.6D-01, 5.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.976213 3 C px 39 2.359658 2 C s
# 40 -2.352458 2 C px 99 -2.035840 5 H s
# 70 1.635803 3 C py 101 1.638463 5 H s
# 73 -1.552428 3 C px 72 -1.525182 3 C s
# 10 -1.283319 1 C s 44 1.224609 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.425043D-01
# MO Center= 5.7D-02, -2.8D-02, -8.0D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.762568 2 C s 42 1.754200 2 C pz
# 68 -1.655503 3 C s 41 -1.495738 2 C py
# 10 -1.304862 1 C s 71 1.280445 3 C pz
# 11 -1.060481 1 C px 101 1.041499 5 H s
# 109 -1.014896 6 H s 73 -0.991529 3 C px
#
# Vector 69 Occ=0.000000D+00 E= 9.706271D-01
# MO Center= 5.2D-01, -4.1D-01, 4.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.773292 2 C s 72 -2.459164 3 C s
# 39 1.760985 2 C s 10 -1.531044 1 C s
# 71 -1.238419 3 C pz 40 -1.190513 2 C px
# 11 -1.015175 1 C px 25 -0.996590 1 C dxy
# 74 -0.968520 3 C py 35 -0.942413 2 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.018207D+00
# MO Center= -1.1D-02, -1.1D-01, 2.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.888709 2 C s 14 2.776787 1 C s
# 43 -2.473886 2 C s 41 -2.328124 2 C py
# 12 2.001709 1 C py 10 -1.653319 1 C s
# 35 -1.637203 2 C s 56 -1.590729 2 C dyy
# 129 1.433858 8 H s 139 1.389168 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.049554D+00
# MO Center= -4.9D-02, 2.1D-01, -1.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.258686 3 C s 39 -4.544026 2 C s
# 41 2.404672 2 C py 69 -1.929498 3 C px
# 10 1.834730 1 C s 73 1.734866 3 C px
# 13 -1.663373 1 C pz 71 -1.617678 3 C pz
# 101 -1.486780 5 H s 64 -1.401444 3 C s
#
# Vector 72 Occ=0.000000D+00 E= 1.083681D+00
# MO Center= 3.3D-01, -4.1D-02, -8.8D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.467916 2 C s 10 -3.973556 1 C s
# 14 2.243898 1 C s 68 -1.973505 3 C s
# 41 1.789786 2 C py 6 1.461767 1 C s
# 70 -1.460876 3 C py 140 -1.443818 9 H s
# 35 -1.425570 2 C s 72 -1.251179 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.121417D+00
# MO Center= -4.4D-01, 1.4D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.504804 1 C s 43 -4.016160 2 C s
# 14 3.474435 1 C s 6 -2.796097 1 C s
# 68 2.703827 3 C s 29 -2.365900 1 C dzz
# 27 -2.120247 1 C dyy 40 -2.111228 2 C px
# 39 -1.922056 2 C s 44 1.478944 2 C px
#
# Vector 74 Occ=0.000000D+00 E= 1.134560D+00
# MO Center= -5.4D-01, 2.2D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.418450 2 C s 42 5.151674 2 C pz
# 13 -4.043308 1 C pz 68 -3.709695 3 C s
# 72 2.524136 3 C s 70 -2.044259 3 C py
# 149 1.732741 10 H s 12 -1.690191 1 C py
# 119 1.663270 7 H s 35 -1.527074 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.155505D+00
# MO Center= -3.2D-01, 1.8D-01, -3.4D-04, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 2.951667 1 C py 39 2.910222 2 C s
# 42 2.875353 2 C pz 72 2.607135 3 C s
# 43 -2.375378 2 C s 41 -2.301497 2 C py
# 64 -2.093214 3 C s 45 1.993265 2 C py
# 82 -1.809247 3 C dxx 14 -1.456557 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.174416D+00
# MO Center= -1.7D-01, 2.2D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.996587 3 C s 64 -2.311620 3 C s
# 82 -1.569144 3 C dxx 87 -1.439722 3 C dzz
# 72 -1.340838 3 C s 85 -1.304992 3 C dyy
# 120 1.273839 7 H s 39 -1.046377 2 C s
# 26 -0.898451 1 C dxz 91 0.868670 4 H s
#
# Vector 77 Occ=0.000000D+00 E= 1.203611D+00
# MO Center= -1.2D-01, -3.9D-02, -1.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -3.581709 2 C s 10 3.408847 1 C s
# 41 -2.665866 2 C py 72 2.546776 3 C s
# 14 2.152166 1 C s 11 1.911770 1 C px
# 29 -1.692828 1 C dzz 139 1.504608 9 H s
# 35 -1.452769 2 C s 42 -1.443049 2 C pz
#
# Vector 78 Occ=0.000000D+00 E= 1.214723D+00
# MO Center= -2.4D-01, 1.2D-01, -1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.280850 3 C s 10 3.937691 1 C s
# 64 2.734405 3 C s 43 2.298491 2 C s
# 45 -1.951200 2 C py 6 -1.896693 1 C s
# 41 1.859649 2 C py 87 1.844759 3 C dzz
# 82 1.609050 3 C dxx 27 -1.574367 1 C dyy
#
# Vector 79 Occ=0.000000D+00 E= 1.223727D+00
# MO Center= 1.4D-01, -5.4D-02, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.785509 3 C s 43 -3.230988 2 C s
# 14 3.161285 1 C s 10 -3.086033 1 C s
# 71 -2.449451 3 C pz 64 -2.110528 3 C s
# 85 -2.069236 3 C dyy 41 1.942572 2 C py
# 149 1.881496 10 H s 69 -1.514351 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.262995D+00
# MO Center= -3.7D-01, -4.0D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.340202 1 C s 39 -4.374681 2 C s
# 11 4.234915 1 C px 43 -4.158640 2 C s
# 68 3.017083 3 C s 6 -2.694456 1 C s
# 72 2.651859 3 C s 27 -2.635348 1 C dyy
# 29 -2.094611 1 C dzz 35 -1.698452 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.287931D+00
# MO Center= 2.6D-01, -4.8D-02, 1.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.621483 2 C px 39 -2.678338 2 C s
# 10 2.624247 1 C s 24 1.993989 1 C dxx
# 43 -1.852801 2 C s 90 -1.732668 4 H s
# 100 1.640230 5 H s 11 1.507338 1 C px
# 73 -1.469880 3 C px 14 1.132932 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.313173D+00
# MO Center= -2.7D-01, -1.9D-02, 1.8D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.455600 3 C s 39 -8.377215 2 C s
# 72 -5.491408 3 C s 10 -4.382630 1 C s
# 71 -2.888096 3 C pz 69 -2.777101 3 C px
# 41 2.400180 2 C py 42 -2.408513 2 C pz
# 13 -2.178120 1 C pz 64 -2.153177 3 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.339026D+00
# MO Center= -2.2D-01, 2.7D-01, -2.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.489219 2 C px 10 1.584900 1 C s
# 54 1.477763 2 C dxy 85 -1.454933 3 C dyy
# 44 -1.437070 2 C px 68 1.422546 3 C s
# 39 -1.415411 2 C s 82 -1.325049 3 C dxx
# 58 1.318447 2 C dzz 120 -1.220711 7 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.360855D+00
# MO Center= 2.8D-01, 1.3D-01, -2.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.865692 2 C s 43 -3.936581 2 C s
# 35 -3.163389 2 C s 40 -2.658556 2 C px
# 56 -2.468902 2 C dyy 53 -1.998995 2 C dxx
# 57 -1.780322 2 C dyz 58 -1.702629 2 C dzz
# 109 1.671162 6 H s 6 -1.510323 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.390479D+00
# MO Center= -3.0D-01, 1.7D-01, -5.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.340688 2 C s 99 2.428059 5 H s
# 41 -2.273913 2 C py 82 -2.099150 3 C dxx
# 12 -1.736756 1 C py 150 -1.711516 10 H s
# 14 -1.698777 1 C s 10 1.667587 1 C s
# 109 1.656884 6 H s 64 -1.589130 3 C s
#
# Vector 86 Occ=0.000000D+00 E= 1.409714D+00
# MO Center= 1.3D-01, -9.7D-02, -1.1D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.764204 1 C s 68 3.617008 3 C s
# 64 -3.010680 3 C s 87 -2.449797 3 C dzz
# 109 2.396321 6 H s 72 -2.351677 3 C s
# 29 -2.248869 1 C dzz 82 -2.214508 3 C dxx
# 6 -2.034621 1 C s 85 -2.024060 3 C dyy
#
# Vector 87 Occ=0.000000D+00 E= 1.423822D+00
# MO Center= 2.0D-01, 1.5D-01, 1.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.194826 2 C s 43 3.570152 2 C s
# 11 -2.388087 1 C px 14 -2.288154 1 C s
# 41 2.114569 2 C py 24 -2.090741 1 C dxx
# 140 -2.028398 9 H s 100 1.988970 5 H s
# 69 -1.934634 3 C px 72 -1.913121 3 C s
#
# Vector 88 Occ=0.000000D+00 E= 1.455600D+00
# MO Center= -1.0D+00, 1.6D-01, -1.5D-01, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.195330 7 H s 29 -2.764086 1 C dzz
# 13 -2.532099 1 C pz 10 2.486630 1 C s
# 149 -2.167467 10 H s 28 -2.138377 1 C dyz
# 127 -1.953848 7 H pz 120 1.830754 7 H s
# 14 -1.701966 1 C s 129 -1.708454 8 H s
#
# Vector 89 Occ=0.000000D+00 E= 1.460742D+00
# MO Center= 6.0D-01, 5.4D-03, 3.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.225523 2 C s 43 6.822255 2 C s
# 10 -6.128703 1 C s 6 3.036687 1 C s
# 72 -2.864738 3 C s 27 2.577764 1 C dyy
# 99 -2.154154 5 H s 100 -2.106216 5 H s
# 14 -2.007748 1 C s 29 2.015292 1 C dzz
#
# Vector 90 Occ=0.000000D+00 E= 1.468768D+00
# MO Center= -1.0D-01, 3.1D-01, -4.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.318253 2 C s 10 7.261568 1 C s
# 43 -4.696095 2 C s 72 2.869316 3 C s
# 68 2.689392 3 C s 58 2.472600 2 C dzz
# 110 -2.244659 6 H s 35 2.224254 2 C s
# 83 2.029095 3 C dxy 40 1.988168 2 C px
#
# Vector 91 Occ=0.000000D+00 E= 1.481292D+00
# MO Center= -9.3D-02, -1.4D-01, 1.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.617985 2 C s 72 -3.595681 3 C s
# 10 -3.574845 1 C s 129 -2.749004 8 H s
# 89 -2.582605 4 H s 27 2.295265 1 C dyy
# 28 2.226172 1 C dyz 90 -2.045913 4 H s
# 6 2.013400 1 C s 12 -1.757379 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.518462D+00
# MO Center= 1.0D-01, -2.4D-01, 2.3D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.546817 1 C s 43 5.108349 2 C s
# 6 -5.071849 1 C s 39 -4.988248 2 C s
# 14 -4.399047 1 C s 27 -4.101699 1 C dyy
# 68 3.981737 3 C s 35 3.952789 2 C s
# 56 3.894134 2 C dyy 129 3.775108 8 H s
#
# Vector 93 Occ=0.000000D+00 E= 1.526277D+00
# MO Center= 5.6D-01, 6.1D-03, 1.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.615271 2 C s 68 -8.491584 3 C s
# 14 -8.126817 1 C s 39 7.523000 2 C s
# 140 -2.527080 9 H s 15 -2.245074 1 C px
# 150 -2.188683 10 H s 100 2.115723 5 H s
# 40 2.064544 2 C px 72 -2.054909 3 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.558530D+00
# MO Center= -4.4D-02, 6.4D-02, -8.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.274009 2 C s 72 -8.357162 3 C s
# 10 8.307462 1 C s 39 -7.796866 2 C s
# 35 5.530017 2 C s 68 4.944969 3 C s
# 58 4.755627 2 C dzz 149 -4.289801 10 H s
# 53 3.717894 2 C dxx 89 3.280086 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.575338D+00
# MO Center= -2.7D-02, 4.4D-02, 2.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.653600 3 C s 72 -5.086886 3 C s
# 10 -4.709899 1 C s 43 4.526324 2 C s
# 14 -3.099117 1 C s 85 -2.705076 3 C dyy
# 119 2.260837 7 H s 25 2.029844 1 C dxy
# 57 1.963122 2 C dyz 54 1.856581 2 C dxy
#
# Vector 96 Occ=0.000000D+00 E= 1.601216D+00
# MO Center= -4.4D-01, 3.1D-02, -2.2D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.139877 1 C s 139 -3.889629 9 H s
# 54 3.590080 2 C dxy 39 -3.430796 2 C s
# 43 3.401204 2 C s 25 3.364132 1 C dxy
# 56 2.715686 2 C dyy 35 2.479911 2 C s
# 68 -2.262995 3 C s 27 -2.044226 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 1.635061D+00
# MO Center= -4.0D-01, 1.6D-01, -2.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.524066 2 C s 14 8.928442 1 C s
# 35 -5.647240 2 C s 43 -4.670658 2 C s
# 56 -4.227848 2 C dyy 53 -4.107090 2 C dxx
# 58 -4.068505 2 C dzz 6 4.000615 1 C s
# 68 -3.940412 3 C s 109 -2.898918 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.701899D+00
# MO Center= -8.3D-02, -3.5D-01, 2.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.393731 2 C s 99 5.070094 5 H s
# 72 -5.018168 3 C s 82 -4.544193 3 C dxx
# 68 4.103034 3 C s 64 -3.589020 3 C s
# 56 3.089008 2 C dyy 139 -3.077434 9 H s
# 109 -2.710616 6 H s 39 -2.684965 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.747722D+00
# MO Center= 2.1D-01, 1.3D-01, -9.7D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.623933 2 C s 72 -4.435374 3 C s
# 55 -4.305252 2 C dxz 89 -3.829450 4 H s
# 68 3.700722 3 C s 26 -3.446673 1 C dxz
# 83 2.881404 3 C dxy 42 -2.741327 2 C pz
# 85 2.236370 3 C dyy 119 -2.087204 7 H s
#
# Vector 100 Occ=0.000000D+00 E= 2.589646D+00
# MO Center= -7.7D-01, 2.2D-01, -2.0D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.680842 8 H s 119 2.540041 7 H s
# 139 -2.144147 9 H s 149 1.783937 10 H s
# 12 -1.737815 1 C py 41 1.664536 2 C py
# 13 -1.299493 1 C pz 16 1.198665 1 C py
# 42 1.122741 2 C pz 45 -0.985865 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.662884D+00
# MO Center= -4.6D-01, 2.9D-01, -1.4D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.286255 2 C s 72 -4.875148 3 C s
# 39 -4.319836 2 C s 109 -3.229404 6 H s
# 14 -2.421321 1 C s 99 -2.335335 5 H s
# 139 1.400195 9 H s 74 -1.387432 3 C py
# 68 1.361468 3 C s 13 -1.348051 1 C pz
#
# Vector 102 Occ=0.000000D+00 E= 2.740567D+00
# MO Center= 6.1D-01, -5.6D-01, 4.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.669307 4 H s 72 3.466039 3 C s
# 99 2.815846 5 H s 64 -2.327718 3 C s
# 43 -1.890708 2 C s 39 -1.766706 2 C s
# 10 1.566436 1 C s 82 -1.484654 3 C dxx
# 85 -1.376740 3 C dyy 70 1.242619 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.791430D+00
# MO Center= 1.3D-01, -4.8D-02, -2.0D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.806595 2 C s 14 4.473329 1 C s
# 109 2.719186 6 H s 149 -2.669523 10 H s
# 39 2.432574 2 C s 119 2.066506 7 H s
# 10 -1.977452 1 C s 99 -1.397802 5 H s
# 6 -1.378072 1 C s 129 1.229263 8 H s
#
# Vector 104 Occ=0.000000D+00 E= 2.817132D+00
# MO Center= 4.5D-01, -1.8D-01, 2.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.423891 9 H s 43 3.366337 2 C s
# 89 -3.014272 4 H s 14 -2.061673 1 C s
# 72 -1.767853 3 C s 129 -1.720216 8 H s
# 99 1.410846 5 H s 73 1.317027 3 C px
# 69 -1.309704 3 C px 56 -1.091733 2 C dyy
#
# Vector 105 Occ=0.000000D+00 E= 2.878706D+00
# MO Center= 2.0D-01, 2.6D-01, -9.6D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.213316 9 H s 99 -2.765050 5 H s
# 69 1.992223 3 C px 109 1.955464 6 H s
# 129 -1.870617 8 H s 43 1.802691 2 C s
# 41 -1.541766 2 C py 149 1.445792 10 H s
# 73 -1.310593 3 C px 101 1.180044 5 H s
#
# Vector 106 Occ=0.000000D+00 E= 2.893635D+00
# MO Center= 3.3D-01, -8.9D-02, -3.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.167910 10 H s 39 -2.631868 2 C s
# 43 1.479423 2 C s 99 1.316271 5 H s
# 151 -1.253786 10 H s 119 -1.169459 7 H s
# 10 -1.161951 1 C s 148 -1.162726 10 H s
# 129 0.887336 8 H s 46 -0.882039 2 C pz
#
# Vector 107 Occ=0.000000D+00 E= 2.942975D+00
# MO Center= 4.4D-02, -8.9D-02, 3.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.346241 1 C s 43 -3.890399 2 C s
# 119 3.109253 7 H s 99 2.852423 5 H s
# 129 2.274718 8 H s 64 -2.262366 3 C s
# 35 1.802806 2 C s 6 -1.744833 1 C s
# 53 1.660752 2 C dxx 72 1.497197 3 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.008636D+00
# MO Center= -8.4D-02, -7.7D-02, 1.8D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.359075 8 H s 89 -2.057270 4 H s
# 119 1.850265 7 H s 10 -1.697693 1 C s
# 6 -1.314819 1 C s 14 1.284584 1 C s
# 64 1.211810 3 C s 109 1.103295 6 H s
# 86 -1.078426 3 C dyz 149 1.061350 10 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.099139D+00
# MO Center= 3.6D-02, 8.6D-02, -6.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.560033 2 C s 109 -2.325203 6 H s
# 72 -2.304237 3 C s 14 -1.798159 1 C s
# 99 -1.545018 5 H s 89 -1.324203 4 H s
# 10 0.889440 1 C s 86 -0.869820 3 C dyz
# 64 0.845962 3 C s 13 -0.832666 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.195841D+00
# MO Center= -8.1D-01, 2.0D-01, -1.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.136737 7 H s 13 -1.265164 1 C pz
# 129 -1.217109 8 H s 26 1.091959 1 C dxz
# 149 1.070429 10 H s 39 -1.051754 2 C s
# 28 -0.815637 1 C dyz 41 0.812190 2 C py
# 109 -0.790029 6 H s 20 -0.765298 1 C dxz
#
# Vector 111 Occ=0.000000D+00 E= 3.229131D+00
# MO Center= -5.8D-01, 6.5D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.558943 8 H s 43 1.306322 2 C s
# 25 -1.298389 1 C dxy 39 -1.247546 2 C s
# 72 -1.238586 3 C s 109 -1.207164 6 H s
# 89 0.998384 4 H s 19 0.976030 1 C dxy
# 12 0.910890 1 C py 28 -0.750046 1 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.262463D+00
# MO Center= 5.4D-01, 3.4D-02, -1.2D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.021007 4 H s 139 1.852291 9 H s
# 39 -1.337244 2 C s 149 -1.292290 10 H s
# 42 -1.141399 2 C pz 70 1.012391 3 C py
# 129 0.894823 8 H s 41 -0.818658 2 C py
# 83 -0.803780 3 C dxy 46 0.752217 2 C pz
#
# Vector 113 Occ=0.000000D+00 E= 3.326634D+00
# MO Center= 5.7D-01, -3.7D-01, 4.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.283549 1 C s 43 -1.234698 2 C s
# 84 1.197421 3 C dxz 14 1.178179 1 C s
# 119 -1.161966 7 H s 39 -1.103423 2 C s
# 78 -1.072761 3 C dxz 53 0.845740 2 C dxx
# 40 0.835835 2 C px 109 -0.792211 6 H s
#
# Vector 114 Occ=0.000000D+00 E= 3.336857D+00
# MO Center= 4.4D-01, -3.8D-01, 3.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.355936 1 C s 64 1.305962 3 C s
# 82 1.146911 3 C dxx 72 1.091328 3 C s
# 83 -1.065801 3 C dxy 43 -0.970699 2 C s
# 77 0.964161 3 C dxy 68 -0.947732 3 C s
# 6 -0.925194 1 C s 39 -0.915649 2 C s
#
# Vector 115 Occ=0.000000D+00 E= 3.402047D+00
# MO Center= 4.5D-01, -2.9D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.318573 1 C s 39 -1.575120 2 C s
# 40 1.483299 2 C px 11 1.443162 1 C px
# 72 1.394982 3 C s 149 -1.374300 10 H s
# 68 -1.330175 3 C s 42 -1.079167 2 C pz
# 85 0.905476 3 C dyy 100 -0.878137 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.446814D+00
# MO Center= 5.9D-02, -1.8D-01, 2.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.583038 3 C s 10 -3.190631 1 C s
# 72 -2.700673 3 C s 42 -2.302564 2 C pz
# 11 -2.092380 1 C px 149 -1.939659 10 H s
# 6 1.669978 1 C s 43 1.616026 2 C s
# 27 1.548483 1 C dyy 40 -1.535635 2 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.453867D+00
# MO Center= -1.2D-01, 1.3D-01, -1.5D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.649733 2 C s 10 -4.354250 1 C s
# 40 -2.998652 2 C px 11 -2.973479 1 C px
# 68 -2.482872 3 C s 24 -1.477743 1 C dxx
# 7 -1.371728 1 C px 36 -1.356317 2 C px
# 53 1.355379 2 C dxx 89 1.280883 4 H s
#
# Vector 118 Occ=0.000000D+00 E= 3.483935D+00
# MO Center= -2.8D-01, -4.8D-02, 7.8D-03, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.606932 5 H s 25 1.506496 1 C dxy
# 41 -1.454433 2 C py 65 -1.403432 3 C px
# 139 1.263818 9 H s 64 -0.960012 3 C s
# 105 -0.960996 5 H px 10 -0.944127 1 C s
# 8 -0.868711 1 C py 19 -0.816343 1 C dxy
#
# Vector 119 Occ=0.000000D+00 E= 3.501842D+00
# MO Center= 2.3D-01, -1.6D-01, 2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.116394 3 C s 39 -2.595363 2 C s
# 129 -2.178639 8 H s 41 1.928571 2 C py
# 6 1.620270 1 C s 71 -1.542470 3 C pz
# 57 1.448526 2 C dyz 66 1.441168 3 C py
# 27 1.391503 1 C dyy 89 1.248195 4 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.548803D+00
# MO Center= -6.4D-01, 2.1D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.826227 3 C s 43 -2.179218 2 C s
# 42 1.669533 2 C pz 26 -1.534357 1 C dxz
# 139 1.516545 9 H s 99 1.494062 5 H s
# 13 -1.460670 1 C pz 37 -1.199030 2 C py
# 28 -1.178316 1 C dyz 64 -1.159211 3 C s
#
# Vector 121 Occ=0.000000D+00 E= 3.562810D+00
# MO Center= -5.1D-01, 2.3D-01, -1.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.378394 7 H s 9 -2.131334 1 C pz
# 72 1.847854 3 C s 129 -1.710792 8 H s
# 57 -1.606028 2 C dyz 8 -1.476184 1 C py
# 41 -1.439628 2 C py 13 -1.430112 1 C pz
# 89 1.237987 4 H s 139 1.220782 9 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.578981D+00
# MO Center= 4.3D-02, 1.2D-01, -2.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.590057 9 H s 41 -2.167769 2 C py
# 149 -1.986211 10 H s 37 -1.958828 2 C py
# 89 1.342518 4 H s 119 -1.335114 7 H s
# 129 1.260604 8 H s 43 -1.249319 2 C s
# 38 -1.235669 2 C pz 12 1.198887 1 C py
#
# Vector 123 Occ=0.000000D+00 E= 3.635264D+00
# MO Center= -2.5D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.776875 2 C dxy 109 -2.638141 6 H s
# 28 -2.063236 1 C dyz 9 -1.702583 1 C pz
# 25 1.342183 1 C dxy 13 -1.302442 1 C pz
# 139 -1.290615 9 H s 48 -1.197853 2 C dxy
# 6 1.134087 1 C s 35 1.127917 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.647369D+00
# MO Center= -4.8D-02, 1.2D-01, -2.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.817706 7 H s 139 2.823167 9 H s
# 56 -2.215703 2 C dyy 29 -2.079554 1 C dzz
# 6 -2.014378 1 C s 26 1.559871 1 C dxz
# 37 -1.375049 2 C py 35 -1.349983 2 C s
# 9 -1.204941 1 C pz 127 -1.029047 7 H pz
#
# Vector 125 Occ=0.000000D+00 E= 3.652099D+00
# MO Center= 1.2D-01, 1.2D-01, -1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.212808 2 C s 68 -2.892886 3 C s
# 129 -2.521224 8 H s 40 2.346152 2 C px
# 149 -2.263113 10 H s 6 2.211433 1 C s
# 58 1.970214 2 C dzz 14 -1.806972 1 C s
# 27 1.798846 1 C dyy 43 1.765595 2 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.673603D+00
# MO Center= -4.1D-01, 2.0D-01, -2.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.417429 6 H s 129 -2.460124 8 H s
# 8 -2.239275 1 C py 28 2.083521 1 C dyz
# 25 1.823091 1 C dxy 12 -1.565835 1 C py
# 9 1.554045 1 C pz 89 -1.512227 4 H s
# 26 -1.396545 1 C dxz 56 -1.397027 2 C dyy
#
# Vector 127 Occ=0.000000D+00 E= 3.765221D+00
# MO Center= -7.6D-02, -4.5D-02, 1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -3.576145 5 H s 43 3.455991 2 C s
# 82 2.924796 3 C dxx 64 2.760296 3 C s
# 72 -2.247345 3 C s 89 -2.158374 4 H s
# 57 2.062219 2 C dyz 149 -1.834100 10 H s
# 119 1.723856 7 H s 83 1.569950 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.806422D+00
# MO Center= 2.2D-01, 8.6D-02, 6.8D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.993735 4 H s 55 2.940016 2 C dxz
# 85 -2.186556 3 C dyy 149 2.112561 10 H s
# 83 -2.073506 3 C dxy 84 1.573416 3 C dxz
# 64 -1.529301 3 C s 66 1.374920 3 C py
# 65 1.292367 3 C px 109 1.268566 6 H s
#
# Vector 129 Occ=0.000000D+00 E= 3.826714D+00
# MO Center= -1.0D+00, 7.0D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.088221 2 C s 99 -2.267835 5 H s
# 72 -2.184531 3 C s 82 1.596266 3 C dxx
# 65 1.214045 3 C px 84 1.117421 3 C dxz
# 14 -1.069156 1 C s 64 1.023020 3 C s
# 119 0.846932 7 H s 57 0.840366 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.889585D+00
# MO Center= -3.0D-02, 2.0D-01, -3.2D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.607083 2 C s 14 -5.454935 1 C s
# 72 -2.057407 3 C s 11 1.600529 1 C px
# 40 1.361071 2 C px 7 1.343370 1 C px
# 140 -1.316599 9 H s 15 -1.303997 1 C px
# 36 1.187934 2 C px 150 -1.119099 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.944729D+00
# MO Center= 3.2D-01, 4.2D-02, 3.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.188273 5 H s 139 -1.078950 9 H s
# 37 0.947408 2 C py 65 -0.873648 3 C px
# 149 0.877868 10 H s 26 0.789819 1 C dxz
# 39 0.713918 2 C s 82 -0.685577 3 C dxx
# 58 -0.617014 2 C dzz 146 0.597787 9 H py
#
# Vector 132 Occ=0.000000D+00 E= 3.953895D+00
# MO Center= 6.0D-01, -4.5D-01, 2.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.422032 2 C s 72 -1.188036 3 C s
# 14 -1.131483 1 C s 139 -0.959373 9 H s
# 99 0.768985 5 H s 41 0.741972 2 C py
# 84 -0.725419 3 C dxz 109 -0.726365 6 H s
# 82 -0.652308 3 C dxx 65 -0.626174 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 3.987551D+00
# MO Center= 4.1D-01, -2.2D-01, 1.2D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.276141 2 C s 119 0.667107 7 H s
# 8 -0.654415 1 C py 89 -0.642088 4 H s
# 26 -0.605797 1 C dxz 14 -0.598823 1 C s
# 139 -0.557241 9 H s 103 -0.542321 5 H py
# 94 -0.529174 4 H pz 97 0.524652 4 H pz
#
# Vector 134 Occ=0.000000D+00 E= 4.005757D+00
# MO Center= 4.4D-01, -2.0D-01, 1.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.417803 2 C s 14 -0.976723 1 C s
# 99 0.891365 5 H s 83 -0.852667 3 C dxy
# 57 -0.800480 2 C dyz 89 0.755067 4 H s
# 58 -0.709634 2 C dzz 82 -0.700048 3 C dxx
# 43 0.675807 2 C s 94 -0.634543 4 H pz
#
# Vector 135 Occ=0.000000D+00 E= 4.013887D+00
# MO Center= 9.6D-01, -4.1D-01, 6.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.956378 1 C s 43 -1.324315 2 C s
# 39 1.211166 2 C s 83 -0.800274 3 C dxy
# 89 0.744426 4 H s 44 0.693697 2 C px
# 85 -0.660857 3 C dyy 84 -0.632043 3 C dxz
# 104 -0.632414 5 H pz 10 -0.604810 1 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.053412D+00
# MO Center= -4.4D-01, 1.7D-01, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.090532 2 C dxz 14 1.055850 1 C s
# 43 -0.974117 2 C s 109 -0.818049 6 H s
# 99 0.794153 5 H s 84 -0.788674 3 C dxz
# 68 -0.689431 3 C s 83 0.677365 3 C dxy
# 44 0.629669 2 C px 139 0.631706 9 H s
#
# Vector 137 Occ=0.000000D+00 E= 4.069538D+00
# MO Center= -4.2D-01, 2.5D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.139161 1 C s 41 0.830811 2 C py
# 145 0.724676 9 H px 140 -0.720137 9 H s
# 150 0.692736 10 H s 42 0.644619 2 C pz
# 45 0.633167 2 C py 135 0.615702 8 H px
# 120 -0.594500 7 H s 132 -0.592938 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.117207D+00
# MO Center= 3.2D-01, -7.2D-02, 4.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.228023 2 C s 68 -2.138529 3 C s
# 35 -1.247633 2 C s 43 -1.143823 2 C s
# 71 1.009799 3 C pz 70 -1.001306 3 C py
# 72 0.976297 3 C s 42 0.921070 2 C pz
# 64 0.816759 3 C s 58 -0.792757 2 C dzz
#
# Vector 139 Occ=0.000000D+00 E= 4.140500D+00
# MO Center= -8.2D-01, 1.3D-01, -2.2D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.192097 1 C s 28 -0.832773 1 C dyz
# 40 -0.807529 2 C px 13 0.728227 1 C pz
# 70 0.700062 3 C py 72 -0.639216 3 C s
# 137 -0.637431 8 H pz 11 -0.628451 1 C px
# 99 0.614758 5 H s 134 0.613193 8 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.147952D+00
# MO Center= -1.0D+00, 1.5D-01, -5.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.034327 1 C pz 41 -1.019247 2 C py
# 14 -0.845753 1 C s 68 -0.842662 3 C s
# 72 0.829318 3 C s 116 -0.694252 6 H py
# 39 0.674847 2 C s 113 0.647443 6 H py
# 137 -0.624041 8 H pz 71 0.609157 3 C pz
#
# Vector 141 Occ=0.000000D+00 E= 4.180679D+00
# MO Center= 1.8D-01, 1.9D-01, -2.3D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.948323 2 C s 72 -1.827074 3 C s
# 39 1.739918 2 C s 14 1.435869 1 C s
# 42 -1.237095 2 C pz 89 1.044884 4 H s
# 109 -0.967043 6 H s 11 -0.959375 1 C px
# 83 -0.934679 3 C dxy 10 -0.910772 1 C s
#
# Vector 142 Occ=0.000000D+00 E= 4.217183D+00
# MO Center= -4.0D-02, 1.5D-01, -5.3D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.521331 2 C s 68 -1.787030 3 C s
# 10 -1.751844 1 C s 41 -1.086471 2 C py
# 69 1.016762 3 C px 42 0.954133 2 C pz
# 35 -0.921499 2 C s 12 0.850447 1 C py
# 40 -0.850945 2 C px 71 0.809094 3 C pz
#
# Vector 143 Occ=0.000000D+00 E= 4.249383D+00
# MO Center= -4.8D-02, 2.5D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.672310 2 C s 68 -2.337995 3 C s
# 43 1.548302 2 C s 14 1.509515 1 C s
# 99 1.007638 5 H s 11 -0.992635 1 C px
# 130 -0.871562 8 H s 42 0.839345 2 C pz
# 120 -0.817184 7 H s 29 0.781949 1 C dzz
#
# Vector 144 Occ=0.000000D+00 E= 4.337000D+00
# MO Center= -7.9D-01, 2.1D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.942366 1 C s 99 1.457649 5 H s
# 43 1.410016 2 C s 82 -1.275979 3 C dxx
# 14 1.242095 1 C s 129 -1.230435 8 H s
# 40 -1.186615 2 C px 119 -1.188385 7 H s
# 7 -1.078323 1 C px 109 -1.082097 6 H s
#
# Vector 145 Occ=0.000000D+00 E= 4.543772D+00
# MO Center= 2.7D-01, -1.6D-01, 1.4D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.364925 2 C s 72 -2.195831 3 C s
# 68 2.178926 3 C s 14 1.550513 1 C s
# 99 -1.314070 5 H s 89 -1.290933 4 H s
# 83 1.016360 3 C dxy 39 -0.987770 2 C s
# 150 -0.882292 10 H s 140 -0.808860 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.817638D+00
# MO Center= -6.7D-02, -5.2D-02, -6.3D-03, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.397160 2 C s 14 -1.979173 1 C s
# 36 -1.541998 2 C px 7 -1.333874 1 C px
# 39 -1.252158 2 C s 68 0.984850 3 C s
# 24 -0.930155 1 C dxx 6 -0.873206 1 C s
# 53 0.823650 2 C dxx 40 -0.694844 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.938822D+00
# MO Center= 5.4D-01, -1.2D-01, -7.7D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.647332 2 C s 72 -2.323124 3 C s
# 14 -2.119300 1 C s 35 1.326206 2 C s
# 38 1.160101 2 C pz 64 -1.156722 3 C s
# 58 1.084972 2 C dzz 10 1.024170 1 C s
# 82 -0.964640 3 C dxx 56 0.931199 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.037991D+00
# MO Center= 1.0D+00, -7.5D-01, 8.2D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.096805 5 H s 65 1.086926 3 C px
# 90 -0.974167 4 H s 102 0.877462 5 H px
# 73 -0.853355 3 C px 66 0.761674 3 C py
# 93 0.739195 4 H py 78 0.694387 3 C dxz
# 89 0.628920 4 H s 79 -0.595140 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.064673D+00
# MO Center= -2.5D-01, 2.9D-01, -4.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -1.214054 9 H s 37 1.188121 2 C py
# 8 1.014591 1 C py 149 0.958938 10 H s
# 129 0.862533 8 H s 54 0.768023 2 C dxy
# 143 0.741276 9 H py 19 -0.649994 1 C dxy
# 133 0.652787 8 H py 89 0.581747 4 H s
#
# Vector 150 Occ=0.000000D+00 E= 5.105677D+00
# MO Center= -1.3D+00, 6.2D-01, -3.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.301323 2 C s 72 -2.382954 3 C s
# 9 -1.436239 1 C pz 39 -1.161183 2 C s
# 22 -1.125734 1 C dyz 55 -1.064025 2 C dxz
# 109 -1.025294 6 H s 20 0.921701 1 C dxz
# 119 0.778479 7 H s 68 0.761830 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.116163D+00
# MO Center= -4.3D-01, 1.7D-01, -2.8D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 8 1.034451 1 C py 43 0.936347 2 C s
# 19 -0.722314 1 C dxy 133 0.664990 8 H py
# 54 0.637204 2 C dxy 140 -0.609434 9 H s
# 37 -0.587247 2 C py 143 -0.582283 9 H py
# 129 0.565781 8 H s 48 -0.544812 2 C dxy
#
# Vector 152 Occ=0.000000D+00 E= 8.768753D+00
# MO Center= 6.2D-01, -2.4D-01, 2.8D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.500030 3 C s 39 4.773355 2 C s
# 68 4.089609 3 C s 35 3.751280 2 C s
# 10 -2.842200 1 C s 76 -2.457636 3 C dxx
# 79 -2.469347 3 C dyy 81 -2.464944 3 C dzz
# 50 -1.925989 2 C dyy 52 -1.927064 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.826831D+00
# MO Center= -1.0D+00, 2.9D-01, -3.0D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.719522 1 C s 6 6.399770 1 C s
# 18 -3.071613 1 C dxx 21 -3.075162 1 C dyy
# 23 -3.074289 1 C dzz 29 -2.413376 1 C dzz
# 24 -2.390576 1 C dxx 27 -2.385671 1 C dyy
# 35 1.990417 2 C s 39 1.802541 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.856768D+00
# MO Center= 5.8D-01, -8.0D-02, 8.7D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.990436 2 C s 68 -5.313181 3 C s
# 35 4.542254 2 C s 64 -3.830400 3 C s
# 50 -2.418595 2 C dyy 47 -2.400745 2 C dxx
# 52 -2.410070 2 C dzz 56 -2.195306 2 C dyy
# 53 -2.154571 2 C dxx 58 -2.113007 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.475065D+01
# MO Center= 8.8D-01, -5.0D-01, 5.9D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.868867 3 C s 64 5.792667 3 C s
# 60 -4.187771 3 C s 39 2.597884 2 C s
# 81 -2.555264 3 C dzz 76 -2.524915 3 C dxx
# 79 -2.536638 3 C dyy 87 -2.435612 3 C dzz
# 59 2.372449 3 C s 72 -2.334680 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509609D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.098799 1 C s 6 5.643078 1 C s
# 2 -4.304377 1 C s 24 -2.659223 1 C dxx
# 18 -2.634872 1 C dxx 21 -2.618689 1 C dyy
# 23 -2.615216 1 C dzz 29 -2.552819 1 C dzz
# 27 -2.509225 1 C dyy 1 2.424481 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.542299D+01
# MO Center= 2.9D-01, 2.0D-01, -2.5D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.866977 2 C s 35 4.692656 2 C s
# 31 -4.154997 2 C s 10 -4.129766 1 C s
# 68 -4.036134 3 C s 53 -2.944140 2 C dxx
# 56 -2.921649 2 C dyy 58 -2.830180 2 C dzz
# 50 -2.544862 2 C dyy 52 -2.544422 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.995 0.995 1.000 0.994 0.984 0.987 0.996 0.994 0.997 0.990
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.989 0.991 0.968 0.997 0.960 0.962 0.993 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.872 0.892 0.987 0.986 0.944 0.961 0.956 0.974 0.990
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.958 0.994 0.941 0.959 0.996 0.987 0.996 0.995 0.990 0.995
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.997 0.991 0.988 0.999 0.903 0.902 0.992 0.949 0.583
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.795 0.985 0.663 0.704 0.667 0.856 0.898 0.957 0.983 0.976
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.995 0.999 0.998 0.998 0.994 0.995 0.990 0.989 0.995 0.995
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.995 0.996 0.997 0.989 0.975 0.968 0.985 0.973 0.977 0.992
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.995 0.994 0.992 0.992 0.998 0.998 0.997 0.817 0.812 0.986
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.989 0.922 0.923 0.999 0.991 0.995 0.999 0.999 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 0.998 0.944 0.900 0.968 0.830 0.840 0.958 0.999 0.997 0.994
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.970 0.969 0.984 0.957 0.932 0.868 0.905 0.969 0.952 0.995
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 124 125 126 127 128 129 130
# overlap 0.998 0.994 0.999 0.866 0.863 0.997 0.998 0.994 0.995 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 135 136 137 138 139 140
# overlap 0.957 0.953 0.979 0.704 0.707 0.996 0.997 0.999 0.986 0.984
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.998 0.998 1.000 0.999 1.000 1.000 0.999 0.999 1.000
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.999 0.987 0.994 0.983 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7538 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.03877257 y = -0.00726156 z = 0.02147490
#
# moments of inertia (a.u.)
# ------------------
# 95.528688612386 43.362531770018 -50.050694417263
# 43.362531770018 200.488246368829 34.954381412751
# -50.050694417263 34.954381412751 193.155804145441
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.007669 -0.881394 0.803049 0.070676
# 1 0 1 0 0.044025 0.511422 -0.467118 -0.000278
# 1 0 0 1 -0.141775 -0.747340 0.517232 0.088333
#
# 2 2 0 0 -15.894705 -58.335095 -54.288278 96.728669
# 2 1 1 0 0.345576 13.981878 11.796958 -25.433260
# 2 1 0 1 0.090483 -16.001110 -14.135685 30.227278
# 2 0 2 0 -15.630372 -25.360539 -23.001425 32.731593
# 2 0 1 1 -0.124441 11.332272 10.337782 -21.794495
# 2 0 0 2 -16.397776 -28.384169 -23.914619 35.901013
#
# Line search:
# step= 1.00 grad=-1.1D-04 hess= 2.2D-05 energy= -118.516516 mode=downhill
# new step= 2.54 predicted energy= -118.516568
#
# --------
# Step 2
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -1.17505991 0.30186715 -0.30274498
# 2 C 6.0000 0.36008621 0.27023103 -0.33446135
# 3 C 6.0000 0.95706749 -0.59915536 0.71257235
# 4 H 1.0000 0.48033959 -1.53176360 0.98748025
# 5 H 1.0000 1.96285436 -0.43494665 1.06955261
# 6 H 1.0000 -1.57073000 0.94696008 -1.08656259
# 7 H 1.0000 -1.53638948 0.67276150 0.65718772
# 8 H 1.0000 -1.58900379 -0.69694774 -0.45058396
# 9 H 1.0000 0.75884194 1.28391753 -0.24563616
# 10 H 1.0000 0.67909759 -0.07423794 -1.33143790
#
# Atomic Mass
# -----------
#
# C 12.000000
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 75.8778241605
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.0710025500 0.0064252965 0.0986363859
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 262.3
# Time prior to 1st pass: 262.3
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231634
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.5165303562 -1.94D+02 5.60D-05 5.81D-05 273.0
# 3.97D-05 5.20D-05
# d= 0,ls=0.0,diis 2 -118.5165652834 -3.49D-05 1.01D-05 6.14D-07 283.8
# 5.04D-06 5.62D-07
# d= 0,ls=0.0,diis 3 -118.5165658496 -5.66D-07 2.76D-06 1.88D-07 294.5
# 1.89D-06 1.84D-07
#
#
# Total DFT energy = -118.516565849561
# One electron energy = -307.746496303734
# Coulomb energy = 132.242003893313
# Exchange-Corr. energy = -18.889897599611
# Nuclear repulsion energy = 75.877824160471
#
# Numeric. integr. density = 24.999994461107
#
# Total iterative time = 32.2s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017778D+01
# MO Center= 9.5D-01, -5.9D-01, 7.0D-01, r^2= 4.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.562498 3 C s 60 0.451161 3 C s
# 68 0.060651 3 C s 30 0.051987 2 C s
# 31 0.041684 2 C s 64 0.034421 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017618D+01
# MO Center= 3.7D-01, 2.6D-01, -3.3D-01, r^2= 4.6D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.562826 2 C s 31 0.451128 2 C s
# 39 0.072202 2 C s 59 -0.052028 3 C s
# 60 -0.041651 3 C s 35 0.028618 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016252D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565153 1 C s 2 0.453124 1 C s
# 10 0.063364 1 C s 6 0.032266 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.885339D-01
# MO Center= 9.8D-02, 6.9D-02, -9.2D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340437 2 C s 64 0.251614 3 C s
# 6 0.245612 1 C s 31 -0.126053 2 C s
# 39 0.110565 2 C s 68 0.092038 3 C s
# 2 -0.090049 1 C s 60 -0.089333 3 C s
# 30 -0.084626 2 C s 10 0.083302 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.800103D-01
# MO Center= -1.9D-01, -8.6D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.334822 1 C s 64 -0.332568 3 C s
# 10 0.138967 1 C s 68 -0.139057 3 C s
# 2 -0.121840 1 C s 60 0.116742 3 C s
# 36 -0.090853 2 C px 109 0.084334 6 H s
# 1 -0.081282 1 C s 99 -0.078430 5 H s
#
# Vector 6 Occ=1.000000D+00 E=-5.871006D-01
# MO Center= 2.7D-01, -5.8D-02, 1.9D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.288305 2 C s 64 -0.242610 3 C s
# 6 -0.171031 1 C s 68 -0.120994 3 C s
# 39 0.112809 2 C s 139 0.105329 9 H s
# 149 0.105678 10 H s 31 -0.100671 2 C s
# 89 -0.098369 4 H s 138 0.087495 9 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.619506D-01
# MO Center= 2.6D-01, 3.7D-02, 5.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.170079 2 C py 139 0.139552 9 H s
# 8 0.133513 1 C py 65 0.132713 3 C px
# 99 0.123603 5 H s 33 0.120902 2 C py
# 61 0.096838 3 C px 4 0.096239 1 C py
# 66 0.095712 3 C py 138 0.096025 9 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.456706D-01
# MO Center= -8.1D-02, 1.2D-01, -1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.186074 2 C pz 9 0.177283 1 C pz
# 65 -0.151173 3 C px 149 -0.139959 10 H s
# 109 -0.133554 6 H s 34 0.130743 2 C pz
# 5 0.127264 1 C pz 99 -0.114198 5 H s
# 61 -0.105253 3 C px 119 0.102466 7 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.120161D-01
# MO Center= -6.3D-02, -3.5D-01, 1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.172635 3 C py 89 -0.171429 4 H s
# 8 -0.152641 1 C py 129 0.152557 8 H s
# 88 -0.125937 4 H s 36 0.124211 2 C px
# 62 0.123039 3 C py 7 -0.111436 1 C px
# 4 -0.108517 1 C py 70 0.107285 3 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.663590D-01
# MO Center= -4.1D-01, 1.5D-01, -7.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.179782 2 C px 7 0.176189 1 C px
# 119 -0.164916 7 H s 8 -0.146021 1 C py
# 32 -0.120952 2 C px 118 -0.120443 7 H s
# 3 0.119522 1 C px 40 -0.114927 2 C px
# 149 -0.115271 10 H s 67 0.114269 3 C pz
#
# Vector 11 Occ=1.000000D+00 E=-3.584998D-01
# MO Center= -3.9D-01, 2.2D-01, -2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 -0.191059 6 H s 9 0.185675 1 C pz
# 38 -0.159887 2 C pz 108 -0.136284 6 H s
# 5 0.133925 1 C pz 13 0.130782 1 C pz
# 66 -0.121554 3 C py 119 0.120866 7 H s
# 67 0.114846 3 C pz 34 -0.111396 2 C pz
#
# Vector 12 Occ=1.000000D+00 E=-3.469269D-01
# MO Center= -2.3D-02, 1.3D-01, -7.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.189165 9 H s 7 -0.155109 1 C px
# 37 0.152933 2 C py 36 0.150527 2 C px
# 129 0.149876 8 H s 138 0.135629 9 H s
# 65 -0.110940 3 C px 8 -0.109216 1 C py
# 140 0.109722 9 H s 33 0.108941 2 C py
#
# Vector 13 Occ=1.000000D+00 E=-2.072458D-01
# MO Center= 8.5D-01, -4.7D-01, 5.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.315033 3 C pz 67 0.297383 3 C pz
# 70 0.220621 3 C py 66 0.202710 3 C py
# 63 0.194427 3 C pz 69 -0.185252 3 C px
# 65 -0.165798 3 C px 150 0.158845 10 H s
# 149 0.134277 10 H s 62 0.132732 3 C py
#
# Vector 14 Occ=0.000000D+00 E=-5.457291D-03
# MO Center= -8.3D-02, 2.2D-01, -4.5D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.354632 1 C s 43 1.288860 2 C s
# 151 -1.058678 10 H s 101 -0.937302 5 H s
# 111 -0.911286 6 H s 121 -0.808993 7 H s
# 72 0.783830 3 C s 131 -0.768856 8 H s
# 141 -0.733595 9 H s 44 0.491966 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.489583D-02
# MO Center= 1.4D-01, 1.8D-01, 1.6D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.146702 1 C s 43 -4.734368 2 C s
# 101 2.339614 5 H s 111 -1.614482 6 H s
# 131 -1.503693 8 H s 73 -1.214881 3 C px
# 151 1.022863 10 H s 121 -0.805396 7 H s
# 141 0.728651 9 H s 44 0.705421 2 C px
#
# Vector 16 Occ=0.000000D+00 E= 1.655490D-02
# MO Center= 2.5D-01, -5.5D-01, 2.5D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.847157 2 C s 72 -3.005044 3 C s
# 14 -2.129764 1 C s 91 2.133889 4 H s
# 141 -1.761228 9 H s 111 -1.286608 6 H s
# 101 0.955429 5 H s 151 -0.896224 10 H s
# 131 0.811574 8 H s 121 0.663571 7 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.285917D-02
# MO Center= 3.3D-02, 2.8D-01, -3.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.132761 10 H s 43 -2.616560 2 C s
# 141 -1.990868 9 H s 14 1.924925 1 C s
# 121 -1.884810 7 H s 45 1.277735 2 C py
# 72 0.986612 3 C s 46 0.894885 2 C pz
# 101 -0.786034 5 H s 131 0.772996 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.416476D-02
# MO Center= -1.2D-01, 4.1D-01, -2.1D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.037720 2 C s 72 -5.754660 3 C s
# 14 -4.032301 1 C s 111 3.560924 6 H s
# 101 3.476183 5 H s 141 -2.885601 9 H s
# 91 -1.870862 4 H s 74 -1.851848 3 C py
# 46 1.296891 2 C pz 121 -1.042916 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.194499D-02
# MO Center= -3.4D-01, -4.2D-01, 2.6D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.900086 4 H s 101 -3.858061 5 H s
# 111 3.615943 6 H s 121 -3.059355 7 H s
# 73 2.860070 3 C px 72 -2.682919 3 C s
# 141 2.451479 9 H s 17 2.318030 1 C pz
# 151 -2.148209 10 H s 131 -1.938760 8 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.602163D-02
# MO Center= -8.4D-01, -3.2D-01, 5.6D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.451219 8 H s 121 -3.568411 7 H s
# 151 -2.898030 10 H s 141 2.751634 9 H s
# 16 1.634569 1 C py 46 -1.295956 2 C pz
# 45 -1.251349 2 C py 72 0.909019 3 C s
# 91 -0.898154 4 H s 17 0.889475 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.681154D-02
# MO Center= -5.7D-02, 1.4D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.591350 2 C s 72 -7.054070 3 C s
# 14 -4.733438 1 C s 46 3.370041 2 C pz
# 45 -3.053615 2 C py 44 -1.998179 2 C px
# 73 1.587759 3 C px 141 1.438091 9 H s
# 17 -1.423784 1 C pz 75 1.425459 3 C pz
#
# Vector 22 Occ=0.000000D+00 E= 8.565784D-02
# MO Center= 1.2D-02, -2.7D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.532319 2 C s 14 -3.092673 1 C s
# 15 -2.137586 1 C px 72 -1.591583 3 C s
# 44 -1.546759 2 C px 141 1.474605 9 H s
# 91 1.042560 4 H s 73 1.019034 3 C px
# 121 -1.021516 7 H s 16 0.961988 1 C py
#
# Vector 23 Occ=0.000000D+00 E= 9.964441D-02
# MO Center= 2.5D-01, -3.4D-02, 4.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.833247 2 C s 14 -11.081805 1 C s
# 72 -9.014008 3 C s 15 -4.091309 1 C px
# 75 3.203560 3 C pz 141 2.719439 9 H s
# 46 2.471446 2 C pz 44 -2.343538 2 C px
# 45 -2.144514 2 C py 151 2.138046 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.075034D-01
# MO Center= 4.1D-01, 6.4D-01, -3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.235908 3 C s 44 -2.408014 2 C px
# 46 -2.411529 2 C pz 45 2.012432 2 C py
# 111 -1.933970 6 H s 91 -1.920277 4 H s
# 101 1.906035 5 H s 131 1.718837 8 H s
# 68 1.330372 3 C s 17 1.170233 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.228581D-01
# MO Center= -4.0D-01, 1.3D-01, -5.2D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.998879 2 C s 14 5.615330 1 C s
# 131 -3.849048 8 H s 101 -2.900425 5 H s
# 111 -2.319023 6 H s 15 -2.100348 1 C px
# 16 -1.908046 1 C py 68 -1.577194 3 C s
# 73 1.542309 3 C px 74 -1.414259 3 C py
#
# Vector 26 Occ=0.000000D+00 E= 1.267255D-01
# MO Center= 2.4D-02, 1.7D-01, 9.7D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.046673 2 C s 131 5.128286 8 H s
# 72 -5.066440 3 C s 121 -4.527752 7 H s
# 16 4.397794 1 C py 14 4.351807 1 C s
# 45 -4.155074 2 C py 44 3.721602 2 C px
# 75 3.715152 3 C pz 17 2.758268 1 C pz
#
# Vector 27 Occ=0.000000D+00 E= 1.318826D-01
# MO Center= -1.5D-01, -5.6D-01, 1.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.633394 1 C s 44 7.590103 2 C px
# 15 6.350218 1 C px 91 -5.598566 4 H s
# 74 -5.060488 3 C py 43 -4.073200 2 C s
# 121 3.760980 7 H s 46 3.134601 2 C pz
# 131 3.049752 8 H s 72 -2.922484 3 C s
#
# Vector 28 Occ=0.000000D+00 E= 1.345765D-01
# MO Center= 1.8D-01, -1.0D-01, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.134531 2 C s 72 -13.330420 3 C s
# 14 -8.692951 1 C s 141 -4.120574 9 H s
# 151 -3.877167 10 H s 121 3.179241 7 H s
# 91 2.979547 4 H s 101 2.187008 5 H s
# 17 -2.174380 1 C pz 131 2.082992 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.391503D-01
# MO Center= 1.0D-01, 3.8D-01, -9.5D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 25.186836 1 C s 43 -12.484774 2 C s
# 72 -11.203763 3 C s 44 10.176385 2 C px
# 15 4.819393 1 C px 101 4.121747 5 H s
# 111 -4.070813 6 H s 74 -3.954038 3 C py
# 73 -3.715657 3 C px 17 -3.517297 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.459672D-01
# MO Center= 7.1D-02, -2.7D-02, -4.7D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.995631 1 C s 43 -12.331311 2 C s
# 151 5.850172 10 H s 141 -4.894766 9 H s
# 45 4.032475 2 C py 46 3.396526 2 C pz
# 44 3.208679 2 C px 15 2.605519 1 C px
# 91 2.093089 4 H s 121 -1.862301 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.559810D-01
# MO Center= 1.0D+00, -2.8D-01, 6.0D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.212174 1 C s 72 -8.247197 3 C s
# 101 -6.938164 5 H s 73 6.607509 3 C px
# 45 -5.377674 2 C py 43 -5.050852 2 C s
# 91 4.808705 4 H s 141 4.069219 9 H s
# 15 3.595735 1 C px 75 2.758287 3 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.671998D-01
# MO Center= -6.3D-01, 2.1D-01, -6.1D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.999063 2 C s 72 -30.903437 3 C s
# 111 7.742487 6 H s 46 6.112077 2 C pz
# 75 5.278687 3 C pz 14 -4.606395 1 C s
# 73 4.365410 3 C px 45 -4.295933 2 C py
# 74 -4.293171 3 C py 17 3.811782 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.737563D-01
# MO Center= 3.6D-01, -6.4D-01, 2.0D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.959025 1 C s 43 -15.655793 2 C s
# 101 -6.170518 5 H s 91 5.834264 4 H s
# 73 5.181093 3 C px 15 4.028525 1 C px
# 141 3.735219 9 H s 74 3.667813 3 C py
# 68 3.387479 3 C s 151 -3.056014 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.830261D-01
# MO Center= -3.6D-01, -1.7D-01, 1.4D-01, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.202718 1 C s 45 -4.192750 2 C py
# 141 3.397920 9 H s 151 -3.352878 10 H s
# 43 -3.005868 2 C s 131 2.544855 8 H s
# 44 2.398791 2 C px 121 -2.348251 7 H s
# 46 -2.266432 2 C pz 90 -2.065818 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.932354D-01
# MO Center= -6.1D-01, 2.2D-01, 3.1D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 13.772080 3 C s 43 -5.196088 2 C s
# 46 -4.712974 2 C pz 14 -4.630738 1 C s
# 74 3.505593 3 C py 44 -3.450685 2 C px
# 131 2.928337 8 H s 121 -2.674567 7 H s
# 16 2.441281 1 C py 151 -2.428493 10 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.056548D-01
# MO Center= -4.4D-01, -9.7D-03, -3.4D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.400439 3 C s 43 -9.972786 2 C s
# 46 -3.529969 2 C pz 73 -2.942693 3 C px
# 121 2.490308 7 H s 75 -2.424095 3 C pz
# 130 2.411564 8 H s 17 -2.380046 1 C pz
# 150 -2.359044 10 H s 45 2.170218 2 C py
#
# Vector 37 Occ=0.000000D+00 E= 2.398656D-01
# MO Center= -2.8D-01, 8.4D-04, -1.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.553680 2 C s 14 -20.462734 1 C s
# 72 -13.695891 3 C s 44 -6.279924 2 C px
# 73 6.237616 3 C px 15 -5.132245 1 C px
# 45 -4.433214 2 C py 101 -4.112215 5 H s
# 75 3.375074 3 C pz 150 -3.024489 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.616278D-01
# MO Center= 2.9D-01, 7.1D-02, 2.4D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.859796 2 C s 14 -23.961051 1 C s
# 72 -12.941863 3 C s 46 5.428535 2 C pz
# 74 -5.416431 3 C py 73 -5.195388 3 C px
# 101 4.834657 5 H s 10 -4.505065 1 C s
# 15 -4.508527 1 C px 100 3.976650 5 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.775069D-01
# MO Center= -2.4D-01, 8.7D-02, -4.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.992673 1 C s 72 -8.649546 3 C s
# 39 -6.683846 2 C s 10 6.401211 1 C s
# 44 4.407487 2 C px 46 3.594043 2 C pz
# 130 -3.408557 8 H s 68 3.243174 3 C s
# 120 -3.178650 7 H s 74 -2.937341 3 C py
#
# Vector 40 Occ=0.000000D+00 E= 2.964317D-01
# MO Center= -8.0D-02, -7.1D-02, -5.3D-02, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.650770 2 C s 72 -15.350716 3 C s
# 14 -6.554067 1 C s 10 -6.255090 1 C s
# 73 6.106291 3 C px 45 -4.702684 2 C py
# 75 4.519474 3 C pz 101 -3.612176 5 H s
# 111 3.560907 6 H s 90 2.902273 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.275304D-01
# MO Center= 1.9D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.262701 2 C s 72 -22.891719 3 C s
# 39 6.712253 2 C s 150 -5.754416 10 H s
# 140 -5.640609 9 H s 68 -3.677235 3 C s
# 151 -3.566768 10 H s 75 3.466542 3 C pz
# 141 -3.369297 9 H s 130 -3.201828 8 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.045405D-01
# MO Center= -2.7D-01, 2.5D-01, -3.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.522776 2 C s 14 5.084874 1 C s
# 10 3.549243 1 C s 35 -2.627635 2 C s
# 44 2.083415 2 C px 6 -1.759025 1 C s
# 120 -1.719035 7 H s 43 -1.699157 2 C s
# 130 -1.634770 8 H s 56 -1.450715 2 C dyy
#
# Vector 43 Occ=0.000000D+00 E= 4.167824D-01
# MO Center= 1.8D-01, -3.3D-02, 4.6D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.042054 2 C s 68 -7.759413 3 C s
# 72 -6.656223 3 C s 14 -3.196146 1 C s
# 64 2.962391 3 C s 46 2.443230 2 C pz
# 130 -1.983978 8 H s 111 1.907491 6 H s
# 82 1.662591 3 C dxx 16 -1.622660 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.242871D-01
# MO Center= -5.5D-01, 3.4D-01, -3.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.785518 3 C s 120 -2.400316 7 H s
# 68 -2.318580 3 C s 140 -2.110657 9 H s
# 10 1.963541 1 C s 141 -1.947509 9 H s
# 45 1.927291 2 C py 150 1.848198 10 H s
# 130 1.677605 8 H s 16 1.406229 1 C py
#
# Vector 45 Occ=0.000000D+00 E= 4.320012D-01
# MO Center= -1.7D-01, -7.2D-02, 1.1D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.810975 1 C s 43 -4.980948 2 C s
# 72 3.762644 3 C s 91 3.769809 4 H s
# 74 3.569738 3 C py 14 3.323468 1 C s
# 101 -3.187851 5 H s 73 3.116922 3 C px
# 110 -2.658431 6 H s 90 2.598022 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.769917D-01
# MO Center= 8.0D-02, -1.0D-01, -9.6D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.923382 1 C s 72 6.365179 3 C s
# 39 -4.912292 2 C s 43 -3.751652 2 C s
# 46 -3.482444 2 C pz 45 -3.394312 2 C py
# 6 -2.589742 1 C s 141 2.348959 9 H s
# 151 -2.332906 10 H s 16 2.315490 1 C py
#
# Vector 47 Occ=0.000000D+00 E= 4.861684D-01
# MO Center= 5.2D-01, -3.5D-01, 7.9D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 10.582616 3 C s 68 -3.220871 3 C s
# 43 -3.157980 2 C s 100 -2.358721 5 H s
# 45 2.276162 2 C py 101 -2.177449 5 H s
# 16 -1.812879 1 C py 91 -1.742535 4 H s
# 39 -1.670095 2 C s 64 1.512134 3 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.069753D-01
# MO Center= 1.3D-01, -3.9D-01, 7.0D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.100320 1 C s 39 -10.461599 2 C s
# 68 7.648514 3 C s 14 -5.693232 1 C s
# 72 -3.580425 3 C s 6 -3.230250 1 C s
# 43 3.166209 2 C s 35 3.030931 2 C s
# 64 -2.800308 3 C s 150 2.635725 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.282008D-01
# MO Center= 3.4D-02, -6.0D-02, 1.7D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 8.950278 3 C s 14 8.055120 1 C s
# 43 -5.694870 2 C s 44 4.616985 2 C px
# 72 -3.568909 3 C s 64 -2.462557 3 C s
# 39 -2.420447 2 C s 17 -2.390020 1 C pz
# 40 -2.365889 2 C px 101 2.174011 5 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.384428D-01
# MO Center= 2.9D-01, -3.3D-01, 4.0D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.206155 1 C s 14 -3.081470 1 C s
# 41 -1.880715 2 C py 71 1.830318 3 C pz
# 72 1.794614 3 C s 40 1.566592 2 C px
# 44 -1.452845 2 C px 111 1.343333 6 H s
# 13 -1.236275 1 C pz 75 -1.228416 3 C pz
#
# Vector 51 Occ=0.000000D+00 E= 5.464387D-01
# MO Center= -7.3D-02, 1.9D-01, 3.6D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.567059 1 C s 39 -6.682124 2 C s
# 72 6.233766 3 C s 68 -4.591189 3 C s
# 73 -3.244122 3 C px 6 -2.967735 1 C s
# 45 2.646287 2 C py 43 -2.551674 2 C s
# 14 -2.419935 1 C s 91 -2.416452 4 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.590650D-01
# MO Center= 4.5D-01, 4.3D-01, -3.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.688682 2 C s 72 -5.826227 3 C s
# 39 5.749829 2 C s 131 -2.501849 8 H s
# 140 -2.241403 9 H s 68 2.196508 3 C s
# 35 -1.842733 2 C s 46 1.820371 2 C pz
# 40 1.686489 2 C px 150 -1.685470 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.604432D-01
# MO Center= -2.0D-01, 6.2D-03, -2.7D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.563382 3 C s 10 3.195755 1 C s
# 14 2.977457 1 C s 72 -2.746203 3 C s
# 43 -2.386217 2 C s 111 2.396532 6 H s
# 11 -2.041153 1 C px 141 -1.835876 9 H s
# 110 -1.691603 6 H s 15 1.629126 1 C px
#
# Vector 54 Occ=0.000000D+00 E= 5.672911D-01
# MO Center= -5.2D-01, 3.6D-01, -4.0D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.620771 2 C s 14 -3.793935 1 C s
# 10 -3.367180 1 C s 44 -2.989755 2 C px
# 110 2.875019 6 H s 12 -2.500065 1 C py
# 121 -2.065604 7 H s 40 2.037411 2 C px
# 15 -2.013742 1 C px 11 1.994926 1 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.800743D-01
# MO Center= -8.8D-01, -1.5D-01, -1.2D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.492100 1 C s 91 -2.971615 4 H s
# 130 -2.835515 8 H s 131 2.774022 8 H s
# 73 -2.403933 3 C px 13 -2.375106 1 C pz
# 101 2.282481 5 H s 14 2.200096 1 C s
# 44 2.142055 2 C px 110 -1.953298 6 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.840278D-01
# MO Center= -2.9D-01, 1.4D-01, -3.5D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.558643 2 C s 43 12.915676 2 C s
# 68 -7.140399 3 C s 72 -6.903369 3 C s
# 14 -5.229267 1 C s 35 -4.353853 2 C s
# 150 -3.550158 10 H s 140 -3.351579 9 H s
# 11 -2.873770 1 C px 56 -2.358453 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.888067D-01
# MO Center= -2.2D-02, 1.5D-01, -2.2D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.748948 2 C s 151 -2.385094 10 H s
# 42 2.176872 2 C pz 11 -2.057373 1 C px
# 13 1.525603 1 C pz 15 1.513207 1 C px
# 14 1.486358 1 C s 40 -1.350231 2 C px
# 46 -1.279889 2 C pz 110 1.246828 6 H s
#
# Vector 58 Occ=0.000000D+00 E= 6.093784D-01
# MO Center= 8.4D-01, -4.6D-01, 6.5D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.486185 1 C s 100 -4.484298 5 H s
# 10 4.250585 1 C s 43 -4.105091 2 C s
# 90 3.676341 4 H s 73 3.639717 3 C px
# 69 2.962810 3 C px 46 -2.438310 2 C pz
# 17 2.404343 1 C pz 140 2.284716 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.292850D-01
# MO Center= 5.3D-01, -2.9D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.679033 2 C s 14 -12.173491 1 C s
# 39 11.976195 2 C s 68 -7.669199 3 C s
# 10 -3.905816 1 C s 150 -3.250134 10 H s
# 71 3.007348 3 C pz 44 -2.727327 2 C px
# 69 2.608630 3 C px 15 -2.534367 1 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.449168D-01
# MO Center= 1.6D-01, -1.2D-01, 1.4D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.184937 1 C s 43 -10.348658 2 C s
# 10 8.499054 1 C s 39 7.321511 2 C s
# 72 7.333413 3 C s 68 -7.104996 3 C s
# 40 3.800783 2 C px 70 -3.147242 3 C py
# 110 -3.060347 6 H s 130 -3.066180 8 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.907214D-01
# MO Center= -4.4D-01, 2.1D-01, -1.2D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.348846 3 C s 43 14.307860 2 C s
# 14 11.525233 1 C s 10 -5.109680 1 C s
# 68 4.490175 3 C s 120 -3.394325 7 H s
# 130 -3.233515 8 H s 75 3.084836 3 C pz
# 11 -3.050487 1 C px 73 3.062100 3 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.340227D-01
# MO Center= 3.0D-03, 2.1D-01, -3.5D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.173904 2 C s 39 -15.340705 2 C s
# 14 -14.637960 1 C s 72 -13.589028 3 C s
# 10 10.052765 1 C s 35 4.327370 2 C s
# 40 3.827225 2 C px 68 3.638370 3 C s
# 15 -3.416818 1 C px 140 -3.069826 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.781645D-01
# MO Center= -6.7D-02, 5.6D-02, -2.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.448428 2 C s 39 -4.939237 2 C s
# 14 -4.289186 1 C s 72 -3.796665 3 C s
# 68 2.583273 3 C s 10 2.461695 1 C s
# 12 -1.938268 1 C py 41 1.675030 2 C py
# 69 1.656539 3 C px 99 -1.570944 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.839556D-01
# MO Center= -1.2D-01, 1.9D-01, 2.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.951036 2 C s 14 5.708220 1 C s
# 39 4.622344 2 C s 10 -3.749101 1 C s
# 72 1.951982 3 C s 42 1.794418 2 C pz
# 13 -1.769486 1 C pz 70 -1.570844 3 C py
# 69 -1.367809 3 C px 6 1.359570 1 C s
#
# Vector 65 Occ=0.000000D+00 E= 8.359045D-01
# MO Center= -4.3D-01, 2.5D-02, 2.1D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.214550 3 C s 72 -3.080462 3 C s
# 43 2.910209 2 C s 10 -1.917559 1 C s
# 42 -1.151029 2 C pz 40 -1.091105 2 C px
# 45 -0.962418 2 C py 13 0.921798 1 C pz
# 150 -0.885740 10 H s 69 0.700508 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.012732D-01
# MO Center= -2.6D-02, -2.4D-01, 2.6D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.928815 3 C s 43 -3.459800 2 C s
# 10 2.937597 1 C s 68 -2.760441 3 C s
# 70 1.715662 3 C py 89 1.679855 4 H s
# 69 1.463780 3 C px 41 -1.320211 2 C py
# 91 -1.148834 4 H s 6 -1.097250 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.245422D-01
# MO Center= 4.7D-01, -4.7D-01, 4.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.805599 3 C px 39 2.682616 2 C s
# 40 -2.433270 2 C px 99 -2.030183 5 H s
# 72 -1.838011 3 C s 101 1.755808 5 H s
# 10 -1.730069 1 C s 73 -1.650011 3 C px
# 70 1.485248 3 C py 44 1.342482 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.372503D-01
# MO Center= 1.5D-01, -1.1D-01, 6.0D-03, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.052274 2 C s 42 1.519435 2 C pz
# 41 -1.341847 2 C py 10 -1.239228 1 C s
# 71 1.224970 3 C pz 13 -0.980219 1 C pz
# 109 -0.951670 6 H s 68 -0.942506 3 C s
# 11 -0.896375 1 C px 119 0.861407 7 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.634525D-01
# MO Center= 5.3D-01, -4.6D-01, 5.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.598582 2 C s 72 -2.427557 3 C s
# 39 1.664733 2 C s 10 -1.639288 1 C s
# 71 -1.201121 3 C pz 40 -1.085487 2 C px
# 11 -1.018562 1 C px 74 -0.976378 3 C py
# 25 -0.949181 1 C dxy 109 -0.921325 6 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.009626D+00
# MO Center= 1.2D-02, -1.5D-01, 5.6D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.584840 2 C s 14 3.167007 1 C s
# 43 -2.594342 2 C s 41 -2.130296 2 C py
# 12 1.903592 1 C py 10 -1.758682 1 C s
# 35 -1.564075 2 C s 56 -1.532747 2 C dyy
# 129 1.431548 8 H s 139 1.353271 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.044798D+00
# MO Center= -7.4D-03, 1.8D-01, -1.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.777243 3 C s 39 -4.714091 2 C s
# 41 2.357075 2 C py 69 -1.997700 3 C px
# 73 1.802960 3 C px 71 -1.694896 3 C pz
# 10 1.570105 1 C s 64 -1.555083 3 C s
# 13 -1.515456 1 C pz 101 -1.484512 5 H s
#
# Vector 72 Occ=0.000000D+00 E= 1.075313D+00
# MO Center= 3.3D-01, -7.6D-02, 2.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.262164 2 C s 10 -4.115980 1 C s
# 14 2.396257 1 C s 68 -1.908605 3 C s
# 41 1.598390 2 C py 6 1.507944 1 C s
# 72 -1.424783 3 C s 70 -1.382484 3 C py
# 140 -1.345652 9 H s 35 -1.272906 2 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.119624D+00
# MO Center= -4.4D-01, 1.3D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.456950 1 C s 43 -3.947978 2 C s
# 14 3.598443 1 C s 68 3.113866 3 C s
# 6 -2.747064 1 C s 39 -2.467835 2 C s
# 29 -2.337641 1 C dzz 40 -2.153998 2 C px
# 27 -2.054941 1 C dyy 41 1.601177 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 1.130921D+00
# MO Center= -5.3D-01, 2.1D-01, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.787522 2 C s 42 5.162843 2 C pz
# 68 -4.668031 3 C s 13 -3.989560 1 C pz
# 72 2.858922 3 C s 70 -2.185252 3 C py
# 119 1.857050 7 H s 149 1.849688 10 H s
# 12 -1.837343 1 C py 35 -1.627230 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.151082D+00
# MO Center= -1.5D-01, 1.4D-01, 3.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 42 3.182218 2 C pz 43 -2.971640 2 C s
# 39 2.913176 2 C s 72 2.710536 3 C s
# 12 2.652999 1 C py 64 -2.544273 3 C s
# 41 -2.437647 2 C py 82 -2.145822 3 C dxx
# 45 2.062011 2 C py 87 -1.457956 3 C dzz
#
# Vector 76 Occ=0.000000D+00 E= 1.166589D+00
# MO Center= -3.4D-01, 3.1D-01, -2.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.131526 3 C s 64 -2.135824 3 C s
# 72 -1.724878 3 C s 39 -1.570093 2 C s
# 82 -1.439378 3 C dxx 85 -1.336690 3 C dyy
# 87 -1.265066 3 C dzz 120 1.246343 7 H s
# 12 -1.193508 1 C py 58 0.836326 2 C dzz
#
# Vector 77 Occ=0.000000D+00 E= 1.197276D+00
# MO Center= -8.8D-02, -2.2D-02, -1.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.266640 1 C s 43 -3.185262 2 C s
# 41 -3.156271 2 C py 72 2.660488 3 C s
# 11 1.655440 1 C px 29 -1.661606 1 C dzz
# 14 1.641322 1 C s 139 1.616508 9 H s
# 12 1.434711 1 C py 35 -1.387346 2 C s
#
# Vector 78 Occ=0.000000D+00 E= 1.208662D+00
# MO Center= -2.3D-01, 1.2D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.451340 3 C s 10 -4.350746 1 C s
# 64 -2.944483 3 C s 43 -2.882056 2 C s
# 6 2.068050 1 C s 14 2.004325 1 C s
# 87 -1.884514 3 C dzz 27 1.815845 1 C dyy
# 85 -1.801129 3 C dyy 82 -1.702295 3 C dxx
#
# Vector 79 Occ=0.000000D+00 E= 1.219186D+00
# MO Center= 1.0D-01, -3.6D-03, 8.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.271144 3 C s 43 -3.443154 2 C s
# 14 3.164197 1 C s 71 -2.437849 3 C pz
# 149 2.004251 10 H s 39 -1.987597 2 C s
# 10 -1.896029 1 C s 41 1.904705 2 C py
# 85 -1.714773 3 C dyy 64 -1.677659 3 C s
#
# Vector 80 Occ=0.000000D+00 E= 1.255995D+00
# MO Center= -4.0D-01, -4.5D-02, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.149042 1 C s 39 -4.702204 2 C s
# 11 4.126895 1 C px 43 -3.989140 2 C s
# 68 3.123821 3 C s 6 -2.759001 1 C s
# 27 -2.563655 1 C dyy 72 2.409977 3 C s
# 29 -2.192857 1 C dzz 71 -1.822225 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.282695D+00
# MO Center= 2.7D-01, -2.9D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.677601 2 C px 10 3.216363 1 C s
# 39 -2.311870 2 C s 43 -2.023274 2 C s
# 24 1.839636 1 C dxx 90 -1.779589 4 H s
# 11 1.725906 1 C px 100 1.596352 5 H s
# 73 -1.514370 3 C px 14 1.153328 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.305335D+00
# MO Center= -3.2D-01, 1.2D-02, -3.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.116938 3 C s 39 -8.690579 2 C s
# 72 -5.583006 3 C s 10 -4.002034 1 C s
# 71 -2.781355 3 C pz 69 -2.652932 3 C px
# 41 2.489133 2 C py 42 -2.348490 2 C pz
# 13 -2.220576 1 C pz 40 -2.111956 2 C px
#
# Vector 83 Occ=0.000000D+00 E= 1.336034D+00
# MO Center= -1.7D-01, 1.9D-01, -2.0D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.290267 2 C px 10 1.760531 1 C s
# 54 1.612160 2 C dxy 43 -1.567375 2 C s
# 85 -1.400513 3 C dyy 44 -1.307907 2 C px
# 68 1.278747 3 C s 82 -1.274369 3 C dxx
# 120 -1.214400 7 H s 58 1.198426 2 C dzz
#
# Vector 84 Occ=0.000000D+00 E= 1.356483D+00
# MO Center= 2.5D-01, 1.9D-01, -2.9D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.381857 2 C s 43 -4.293031 2 C s
# 35 -3.399552 2 C s 40 -3.126165 2 C px
# 56 -2.571322 2 C dyy 53 -2.073497 2 C dxx
# 58 -1.940347 2 C dzz 57 -1.760944 2 C dyz
# 72 1.716568 3 C s 109 1.719504 6 H s
#
# Vector 85 Occ=0.000000D+00 E= 1.386168D+00
# MO Center= -3.1D-01, 1.9D-01, -5.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.117365 2 C s 99 2.397322 5 H s
# 41 -2.217683 2 C py 82 -2.177920 3 C dxx
# 14 -1.926692 1 C s 150 -1.675198 10 H s
# 64 -1.662031 3 C s 11 -1.580741 1 C px
# 12 -1.548697 1 C py 110 1.547866 6 H s
#
# Vector 86 Occ=0.000000D+00 E= 1.405834D+00
# MO Center= 9.4D-02, -9.3D-02, -4.1D-03, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.822588 3 C s 10 3.646120 1 C s
# 64 -2.975098 3 C s 87 -2.536329 3 C dzz
# 109 2.443481 6 H s 82 -2.265269 3 C dxx
# 29 -2.248990 1 C dzz 72 -2.177888 3 C s
# 85 -2.065289 3 C dyy 6 -2.045725 1 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.419212D+00
# MO Center= 2.2D-01, 1.6D-01, 8.1D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.771288 2 C s 43 4.104956 2 C s
# 11 -2.570425 1 C px 14 -2.352159 1 C s
# 72 -2.248926 3 C s 140 -2.212945 9 H s
# 41 2.196468 2 C py 100 1.965881 5 H s
# 69 -1.921559 3 C px 24 -1.904803 1 C dxx
#
# Vector 88 Occ=0.000000D+00 E= 1.452936D+00
# MO Center= 1.1D-01, -1.4D-01, 5.0D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.210842 1 C s 39 -4.989062 2 C s
# 43 -4.720073 2 C s 29 -3.429578 1 C dzz
# 119 3.357117 7 H s 6 -3.290083 1 C s
# 72 2.895386 3 C s 89 -2.112214 4 H s
# 24 -1.919093 1 C dxx 28 -1.893546 1 C dyz
#
# Vector 89 Occ=0.000000D+00 E= 1.455872D+00
# MO Center= -5.5D-01, 2.7D-01, 1.7D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.719451 2 C s 43 4.110076 2 C s
# 119 2.631015 7 H s 14 -2.612275 1 C s
# 13 -2.255720 1 C pz 10 -2.215407 1 C s
# 27 2.182737 1 C dyy 129 -2.006961 8 H s
# 120 1.941298 7 H s 109 -1.803860 6 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.466426D+00
# MO Center= 6.1D-02, 1.8D-01, -2.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.286874 2 C s 10 -6.809397 1 C s
# 43 4.529084 2 C s 68 -3.334131 3 C s
# 58 -2.826890 2 C dzz 72 -2.616450 3 C s
# 35 -2.414509 2 C s 83 -2.401617 3 C dxy
# 110 2.051418 6 H s 57 2.007671 2 C dyz
#
# Vector 91 Occ=0.000000D+00 E= 1.477680D+00
# MO Center= -2.0D-01, -5.6D-02, 2.4D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 8.344872 2 C s 10 -4.718581 1 C s
# 72 -4.107179 3 C s 129 -2.521372 8 H s
# 89 -2.413572 4 H s 27 2.372363 1 C dyy
# 28 2.206927 1 C dyz 6 2.038553 1 C s
# 90 -1.960687 4 H s 12 -1.700315 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.508076D+00
# MO Center= 4.2D-01, -3.6D-01, 4.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.505568 1 C s 68 7.104238 3 C s
# 39 -6.964114 2 C s 6 -4.215845 1 C s
# 27 -3.701158 1 C dyy 56 3.626619 2 C dyy
# 129 3.544884 8 H s 35 3.483018 2 C s
# 24 -2.686585 1 C dxx 53 2.263456 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.522203D+00
# MO Center= 1.8D-01, 1.7D-01, -2.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.451305 2 C s 14 -8.975844 1 C s
# 68 -6.562903 3 C s 39 4.863029 2 C s
# 10 3.448649 1 C s 6 -3.133593 1 C s
# 40 2.778430 2 C px 140 -2.602906 9 H s
# 15 -2.462111 1 C px 150 -2.179644 10 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.554519D+00
# MO Center= 7.2D-03, 5.5D-02, -8.2D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.572435 2 C s 72 -8.702019 3 C s
# 10 8.035780 1 C s 39 -7.869791 2 C s
# 35 5.542201 2 C s 68 5.403636 3 C s
# 58 4.764975 2 C dzz 149 -4.316804 10 H s
# 53 3.720148 2 C dxx 89 3.310885 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.569640D+00
# MO Center= -1.1D-01, 7.5D-02, -1.6D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -6.375006 3 C s 10 5.854901 1 C s
# 72 4.813011 3 C s 43 -4.420338 2 C s
# 14 3.209587 1 C s 85 2.351260 3 C dyy
# 119 -2.073449 7 H s 25 -1.915972 1 C dxy
# 57 -1.918674 2 C dyz 110 -1.777791 6 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.596904D+00
# MO Center= -4.8D-01, 5.2D-02, -2.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.438364 1 C s 139 -3.930911 9 H s
# 54 3.527782 2 C dxy 39 -3.389146 2 C s
# 25 3.328110 1 C dxy 43 3.182080 2 C s
# 56 2.729254 2 C dyy 35 2.513588 2 C s
# 27 -2.209041 1 C dyy 6 -2.172341 1 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.633135D+00
# MO Center= -4.6D-01, 1.8D-01, -2.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.343995 2 C s 14 9.019410 1 C s
# 35 -5.574734 2 C s 43 -4.349917 2 C s
# 6 4.211767 1 C s 56 -4.186243 2 C dyy
# 53 -4.065688 2 C dxx 68 -4.057365 3 C s
# 58 -4.035174 2 C dzz 109 -3.068159 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.701240D+00
# MO Center= -5.0D-02, -3.5D-01, 2.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.452318 2 C s 99 5.227424 5 H s
# 72 -4.841792 3 C s 82 -4.648023 3 C dxx
# 68 3.977989 3 C s 64 -3.772817 3 C s
# 39 -3.316131 2 C s 56 3.325502 2 C dyy
# 139 -3.252542 9 H s 35 2.735097 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.746158D+00
# MO Center= 2.0D-01, 1.4D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.768147 2 C s 72 -4.453986 3 C s
# 55 -4.373836 2 C dxz 89 -3.846345 4 H s
# 68 3.614313 3 C s 26 -3.451877 1 C dxz
# 83 2.839732 3 C dxy 42 -2.754420 2 C pz
# 85 2.294167 3 C dyy 6 2.184344 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 2.588138D+00
# MO Center= -7.5D-01, 2.1D-01, -2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.665668 8 H s 119 2.512022 7 H s
# 139 -2.152167 9 H s 149 1.810929 10 H s
# 12 -1.726529 1 C py 41 1.683785 2 C py
# 13 -1.274262 1 C pz 16 1.183262 1 C py
# 42 1.092707 2 C pz 45 -1.009250 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.661838D+00
# MO Center= -4.2D-01, 2.9D-01, -1.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.290744 2 C s 72 -4.989763 3 C s
# 39 -4.248268 2 C s 109 -3.188408 6 H s
# 99 -2.456822 5 H s 14 -2.353305 1 C s
# 139 1.446181 9 H s 13 -1.338063 1 C pz
# 74 -1.329597 3 C py 68 1.275289 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 2.724963D+00
# MO Center= 7.2D-01, -5.8D-01, 4.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.329791 4 H s 72 3.043475 3 C s
# 99 2.250777 5 H s 43 -2.212229 2 C s
# 64 -2.082503 3 C s 149 -1.536931 10 H s
# 39 -1.446679 2 C s 70 1.354226 3 C py
# 82 -1.278640 3 C dxx 85 -1.233536 3 C dyy
#
# Vector 103 Occ=0.000000D+00 E= 2.760858D+00
# MO Center= 3.2D-01, -1.7D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.344553 1 C s 39 2.967442 2 C s
# 43 -2.715837 2 C s 10 -2.415391 1 C s
# 109 2.204792 6 H s 149 -1.918928 10 H s
# 99 -1.727414 5 H s 119 1.460998 7 H s
# 89 -1.089190 4 H s 64 1.037424 3 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.811685D+00
# MO Center= 4.4D-01, -2.2D-01, 3.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.464290 2 C s 139 3.494485 9 H s
# 89 -3.255346 4 H s 14 -3.061903 1 C s
# 129 -1.939308 8 H s 72 -1.915486 3 C s
# 99 1.662782 5 H s 109 -1.508888 6 H s
# 69 -1.481473 3 C px 73 1.444958 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.868977D+00
# MO Center= 2.2D-01, 1.3D-01, 8.3D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -2.388236 9 H s 99 2.360710 5 H s
# 109 -2.135176 6 H s 69 -1.889914 3 C px
# 41 1.795332 2 C py 73 1.382775 3 C px
# 129 1.297142 8 H s 14 -1.270241 1 C s
# 101 -1.227072 5 H s 141 1.230412 9 H s
#
# Vector 106 Occ=0.000000D+00 E= 2.878641D+00
# MO Center= 1.0D-01, 2.1D-01, -6.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.789514 10 H s 39 -2.877205 2 C s
# 43 2.493127 2 C s 139 2.082961 9 H s
# 119 -1.882345 7 H s 148 -1.283373 10 H s
# 151 -1.173949 10 H s 109 1.157416 6 H s
# 13 1.055952 1 C pz 40 -0.982901 2 C px
#
# Vector 107 Occ=0.000000D+00 E= 2.930662D+00
# MO Center= -5.3D-02, -8.2D-02, 2.9D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.634142 1 C s 43 -3.941006 2 C s
# 99 3.468841 5 H s 119 3.037640 7 H s
# 129 2.738336 8 H s 64 -2.559508 3 C s
# 10 -1.908156 1 C s 35 1.886639 2 C s
# 53 1.748010 2 C dxx 6 -1.591046 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.003696D+00
# MO Center= -7.6D-02, -9.7D-02, 2.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.374342 8 H s 89 -2.074055 4 H s
# 119 1.804920 7 H s 10 -1.578126 1 C s
# 6 -1.318922 1 C s 14 1.291368 1 C s
# 64 1.187003 3 C s 149 1.084819 10 H s
# 86 -1.056914 3 C dyz 109 1.049007 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.093403D+00
# MO Center= 7.8D-02, 6.2D-02, -3.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.584565 2 C s 72 -2.446653 3 C s
# 109 -2.345859 6 H s 14 -1.820864 1 C s
# 99 -1.651740 5 H s 89 -1.453212 4 H s
# 86 -0.999662 3 C dyz 68 0.965310 3 C s
# 13 -0.847911 1 C pz 64 0.846924 3 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.190555D+00
# MO Center= -7.2D-01, 1.5D-01, -5.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.027332 7 H s 13 -1.255539 1 C pz
# 129 -1.196012 8 H s 39 -1.126604 2 C s
# 26 1.051558 1 C dxz 149 0.975416 10 H s
# 109 -0.908147 6 H s 41 0.864205 2 C py
# 28 -0.844530 1 C dyz 20 -0.740454 1 C dxz
#
# Vector 111 Occ=0.000000D+00 E= 3.218097D+00
# MO Center= -3.9D-01, -3.1D-02, -4.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -1.455703 3 C s 43 1.421565 2 C s
# 109 -1.338291 6 H s 129 1.318957 8 H s
# 39 -1.243510 2 C s 25 -1.190654 1 C dxy
# 19 0.904151 1 C dxy 12 0.881256 1 C py
# 10 0.750833 1 C s 28 -0.628238 1 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.248932D+00
# MO Center= 4.2D-01, -3.8D-02, -4.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.290177 4 H s 139 1.777094 9 H s
# 129 1.308200 8 H s 39 -1.183069 2 C s
# 149 -1.139845 10 H s 70 0.954383 3 C py
# 42 -0.930020 2 C pz 83 -0.877573 3 C dxy
# 41 -0.845325 2 C py 66 0.755084 3 C py
#
# Vector 113 Occ=0.000000D+00 E= 3.295518D+00
# MO Center= 5.0D-01, -2.4D-01, 3.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.476570 1 C s 119 -1.406337 7 H s
# 84 1.225955 3 C dxz 43 -1.192630 2 C s
# 39 -1.180370 2 C s 14 1.017184 1 C s
# 78 -1.009690 3 C dxz 149 -0.855850 10 H s
# 40 0.815420 2 C px 53 0.778481 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.313620D+00
# MO Center= 5.5D-01, -4.1D-01, 3.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.090599 1 C s 68 -1.814787 3 C s
# 72 1.494314 3 C s 64 1.329700 3 C s
# 6 -1.099332 1 C s 83 -1.060331 3 C dxy
# 40 1.038326 2 C px 77 1.021440 3 C dxy
# 43 -0.956475 2 C s 82 0.935770 3 C dxx
#
# Vector 115 Occ=0.000000D+00 E= 3.376594D+00
# MO Center= 5.5D-01, -3.6D-01, 4.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.148989 1 C s 149 -1.505137 10 H s
# 42 -1.303901 2 C pz 41 -1.114338 2 C py
# 40 1.032229 2 C px 39 -0.991301 2 C s
# 129 -0.860437 8 H s 11 0.836645 1 C px
# 85 0.817089 3 C dyy 99 0.781427 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.415883D+00
# MO Center= 3.1D-01, -2.4D-01, 3.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.126389 3 C s 39 -2.433812 2 C s
# 72 -2.341374 3 C s 42 -2.147996 2 C pz
# 10 -1.879799 1 C s 6 1.373226 1 C s
# 43 1.363657 2 C s 149 -1.348316 10 H s
# 27 1.071831 1 C dyy 38 -1.054724 2 C pz
#
# Vector 117 Occ=0.000000D+00 E= 3.448789D+00
# MO Center= -4.6D-01, 2.4D-01, -3.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.229135 2 C s 10 -5.452655 1 C s
# 11 -3.669247 1 C px 40 -3.426708 2 C px
# 7 -1.781134 1 C px 53 1.655089 2 C dxx
# 24 -1.524582 1 C dxx 36 -1.460178 2 C px
# 72 -1.441088 3 C s 44 1.293751 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.479176D+00
# MO Center= -2.7D-01, 1.3D-02, -5.6D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.810558 5 H s 129 -1.431674 8 H s
# 25 1.298060 1 C dxy 65 -1.261976 3 C px
# 89 1.214988 4 H s 8 -1.179318 1 C py
# 83 -1.178906 3 C dxy 10 -1.138185 1 C s
# 64 -1.109248 3 C s 57 1.101962 2 C dyz
#
# Vector 119 Occ=0.000000D+00 E= 3.487567D+00
# MO Center= 1.5D-01, -1.5D-01, 2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.180193 3 C s 39 3.016909 2 C s
# 41 -2.113991 2 C py 129 1.830390 8 H s
# 66 -1.492458 3 C py 71 1.462200 3 C pz
# 6 -1.404428 1 C s 27 -1.328789 1 C dyy
# 38 1.330997 2 C pz 42 1.261951 2 C pz
#
# Vector 120 Occ=0.000000D+00 E= 3.545006D+00
# MO Center= -7.3D-01, 2.3D-01, -1.6D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.745634 3 C s 43 -2.247298 2 C s
# 42 1.717403 2 C pz 26 -1.631096 1 C dxz
# 99 1.471522 5 H s 13 -1.408536 1 C pz
# 139 1.302270 9 H s 28 -1.237473 1 C dyz
# 20 1.145280 1 C dxz 37 -1.090097 2 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.560335D+00
# MO Center= -4.7D-01, 2.3D-01, -1.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.470293 7 H s 9 -2.153207 1 C pz
# 72 2.096842 3 C s 57 -1.638967 2 C dyz
# 13 -1.595615 1 C pz 129 -1.548847 8 H s
# 41 -1.472494 2 C py 43 -1.400087 2 C s
# 8 -1.371385 1 C py 89 1.255668 4 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.572634D+00
# MO Center= -5.3D-02, 1.6D-01, -2.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.787353 9 H s 41 -2.344436 2 C py
# 37 -2.057281 2 C py 149 -1.944231 10 H s
# 129 1.493548 8 H s 119 -1.379484 7 H s
# 12 1.289135 1 C py 89 1.254509 4 H s
# 72 1.209320 3 C s 8 1.141127 1 C py
#
# Vector 123 Occ=0.000000D+00 E= 3.632582D+00
# MO Center= -1.7D-01, 2.5D-01, -2.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.547516 2 C dxy 109 -2.487878 6 H s
# 28 -1.922183 1 C dyz 9 -1.712545 1 C pz
# 149 -1.458641 10 H s 25 1.379124 1 C dxy
# 58 1.320976 2 C dzz 48 -1.205129 2 C dxy
# 13 -1.174066 1 C pz 35 1.133274 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.645975D+00
# MO Center= 9.0D-02, 1.1D-01, -9.4D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.024407 2 C s 68 -2.663678 3 C s
# 129 -2.148438 8 H s 149 -2.133673 10 H s
# 43 1.973776 2 C s 40 1.918845 2 C px
# 55 1.869185 2 C dxz 58 1.753391 2 C dzz
# 54 -1.738206 2 C dxy 70 -1.683094 3 C py
#
# Vector 125 Occ=0.000000D+00 E= 3.650318D+00
# MO Center= -6.4D-02, 1.4D-01, -2.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.164828 9 H s 119 2.989245 7 H s
# 6 -2.743086 1 C s 56 -2.468296 2 C dyy
# 29 -2.351391 1 C dzz 35 -2.050623 2 C s
# 40 -1.708771 2 C px 14 1.470377 1 C s
# 109 1.338200 6 H s 36 -1.200575 2 C px
#
# Vector 126 Occ=0.000000D+00 E= 3.672263D+00
# MO Center= -4.8D-01, 2.2D-01, -2.5D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.353030 6 H s 129 -2.692252 8 H s
# 8 -2.265080 1 C py 28 2.271507 1 C dyz
# 25 1.724723 1 C dxy 9 1.688244 1 C pz
# 12 -1.644562 1 C py 26 -1.386047 1 C dxz
# 57 -1.384739 2 C dyz 14 1.284807 1 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.762872D+00
# MO Center= -8.1D-02, -2.9D-02, 1.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.752561 2 C s 99 -3.669092 5 H s
# 82 2.988930 3 C dxx 64 2.792025 3 C s
# 72 -2.492232 3 C s 89 -2.208299 4 H s
# 57 2.055935 2 C dyz 149 -1.768551 10 H s
# 119 1.708796 7 H s 83 1.536277 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.799753D+00
# MO Center= 2.5D-01, 7.4D-02, 6.4D-02, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 3.027714 2 C dxz 89 2.984319 4 H s
# 85 -2.209859 3 C dyy 149 2.080626 10 H s
# 83 -2.066262 3 C dxy 84 1.638889 3 C dxz
# 64 -1.498986 3 C s 66 1.369487 3 C py
# 109 1.349859 6 H s 65 1.320800 3 C px
#
# Vector 129 Occ=0.000000D+00 E= 3.825153D+00
# MO Center= -1.0D+00, 9.4D-02, -1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.070765 2 C s 99 -2.200427 5 H s
# 72 -2.165884 3 C s 82 1.555177 3 C dxx
# 65 1.115143 3 C px 14 -1.078337 1 C s
# 64 1.077592 3 C s 84 1.047002 3 C dxz
# 39 -0.813887 2 C s 57 0.802668 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.885000D+00
# MO Center= -1.8D-02, 2.0D-01, -3.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.549317 2 C s 14 -5.408026 1 C s
# 72 -2.037731 3 C s 11 1.574026 1 C px
# 40 1.374436 2 C px 140 -1.334250 9 H s
# 7 1.311474 1 C px 15 -1.298346 1 C px
# 36 1.188526 2 C px 139 -1.104938 9 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.941449D+00
# MO Center= 4.2D-01, 5.6D-02, -1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.945091 5 H s 37 0.905361 2 C py
# 149 0.882518 10 H s 139 -0.779772 9 H s
# 58 -0.676298 2 C dzz 72 0.664922 3 C s
# 156 0.637854 10 H py 39 0.623818 2 C s
# 65 -0.626279 3 C px 55 0.615441 2 C dxz
#
# Vector 132 Occ=0.000000D+00 E= 3.949158D+00
# MO Center= 4.2D-01, -4.7D-01, 4.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.434721 2 C s 14 -1.278453 1 C s
# 139 -1.267721 9 H s 72 -1.051768 3 C s
# 99 1.034375 5 H s 65 -0.807683 3 C px
# 82 -0.788423 3 C dxx 84 -0.781736 3 C dxz
# 41 0.740116 2 C py 54 0.727345 2 C dxy
#
# Vector 133 Occ=0.000000D+00 E= 3.982304D+00
# MO Center= 4.9D-01, -1.5D-01, 1.1D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.183642 2 C s 26 -0.662357 1 C dxz
# 8 -0.656933 1 C py 119 0.657158 7 H s
# 139 -0.598567 9 H s 103 -0.595314 5 H py
# 89 -0.589480 4 H s 109 0.566348 6 H s
# 106 0.515970 5 H py 13 -0.503865 1 C pz
#
# Vector 134 Occ=0.000000D+00 E= 3.992109D+00
# MO Center= 9.1D-01, -8.6D-01, 7.9D-01, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.189226 1 C s 43 -1.476477 2 C s
# 94 0.759719 4 H pz 78 0.696568 3 C dxz
# 97 -0.654757 4 H pz 84 -0.650801 3 C dxz
# 104 -0.583724 5 H pz 107 0.575919 5 H pz
# 86 -0.564569 3 C dyz 15 0.505424 1 C px
#
# Vector 135 Occ=0.000000D+00 E= 4.004233D+00
# MO Center= 5.9D-01, 1.5D-01, 1.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.771337 2 C s 83 -1.195774 3 C dxy
# 89 1.112439 4 H s 99 0.851806 5 H s
# 64 -0.818839 3 C s 14 0.797345 1 C s
# 58 -0.741599 2 C dzz 85 -0.701889 3 C dyy
# 35 -0.663347 2 C s 57 -0.628462 2 C dyz
#
# Vector 136 Occ=0.000000D+00 E= 4.052240D+00
# MO Center= -4.3D-01, 2.0D-01, -3.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 1.069590 2 C dxz 43 0.923440 2 C s
# 99 -0.922445 5 H s 14 -0.882555 1 C s
# 109 0.813100 6 H s 84 0.799437 3 C dxz
# 68 0.707282 3 C s 57 0.636824 2 C dyz
# 112 0.627725 6 H px 44 -0.600095 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 4.066591D+00
# MO Center= -5.4D-01, 2.4D-01, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.184942 1 C s 41 0.795143 2 C py
# 150 0.709265 10 H s 43 -0.695927 2 C s
# 140 -0.679827 9 H s 145 0.675998 9 H px
# 45 0.646867 2 C py 42 0.627010 2 C pz
# 135 0.607993 8 H px 54 -0.601556 2 C dxy
#
# Vector 138 Occ=0.000000D+00 E= 4.117214D+00
# MO Center= 2.1D-01, -2.7D-02, 4.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.235798 2 C s 68 -2.147789 3 C s
# 35 -1.224427 2 C s 43 -1.118791 2 C s
# 70 -0.986025 3 C py 71 0.969903 3 C pz
# 72 0.918465 3 C s 42 0.898494 2 C pz
# 12 -0.810300 1 C py 64 0.785480 3 C s
#
# Vector 139 Occ=0.000000D+00 E= 4.136842D+00
# MO Center= -7.0D-01, 1.5D-01, -2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.247776 1 C s 40 -0.854399 2 C px
# 72 -0.824062 3 C s 28 -0.811876 1 C dyz
# 70 0.732083 3 C py 11 -0.708642 1 C px
# 99 0.700909 5 H s 109 -0.662528 6 H s
# 13 0.627922 1 C pz 137 -0.581640 8 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.146962D+00
# MO Center= -9.8D-01, 1.0D-01, -5.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 1.101877 1 C pz 41 -1.068531 2 C py
# 68 -0.938682 3 C s 72 0.929041 3 C s
# 14 -0.828637 1 C s 39 0.722968 2 C s
# 43 -0.720954 2 C s 116 -0.677351 6 H py
# 137 -0.672474 8 H pz 139 0.651745 9 H s
#
# Vector 141 Occ=0.000000D+00 E= 4.179984D+00
# MO Center= 1.4D-01, 1.8D-01, -2.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.009461 2 C s 39 1.935187 2 C s
# 72 -1.819095 3 C s 14 1.339979 1 C s
# 42 -1.231438 2 C pz 10 -1.025773 1 C s
# 89 1.015647 4 H s 11 -0.964435 1 C px
# 109 -0.931145 6 H s 83 -0.921901 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.216595D+00
# MO Center= -3.9D-02, 1.3D-01, -1.7D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.566961 2 C s 68 -1.841617 3 C s
# 10 -1.692040 1 C s 41 -1.151725 2 C py
# 69 1.058470 3 C px 42 0.996518 2 C pz
# 35 -0.919691 2 C s 12 0.861609 1 C py
# 71 0.859949 3 C pz 40 -0.825630 2 C px
#
# Vector 143 Occ=0.000000D+00 E= 4.240632D+00
# MO Center= -3.9D-02, 2.6D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.659496 2 C s 68 -2.363661 3 C s
# 14 1.466337 1 C s 43 1.321308 2 C s
# 99 1.056373 5 H s 11 -0.962838 1 C px
# 42 0.908314 2 C pz 130 -0.848965 8 H s
# 120 -0.788151 7 H s 83 -0.784125 3 C dxy
#
# Vector 144 Occ=0.000000D+00 E= 4.334009D+00
# MO Center= -8.0D-01, 2.1D-01, -2.9D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.982141 1 C s 99 1.456883 5 H s
# 43 1.351298 2 C s 82 -1.302121 3 C dxx
# 14 1.268641 1 C s 129 -1.234925 8 H s
# 40 -1.190396 2 C px 119 -1.180727 7 H s
# 109 -1.107534 6 H s 7 -1.093838 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.532630D+00
# MO Center= 2.6D-01, -1.7D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.419343 2 C s 72 -2.187301 3 C s
# 68 2.053035 3 C s 14 1.574806 1 C s
# 89 -1.262438 4 H s 99 -1.265245 5 H s
# 83 0.975837 3 C dxy 150 -0.911727 10 H s
# 39 -0.881803 2 C s 140 -0.830229 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.811278D+00
# MO Center= -8.0D-02, -5.6D-02, -6.0D-03, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.305203 2 C s 14 -1.979713 1 C s
# 36 -1.546944 2 C px 7 -1.326546 1 C px
# 39 -1.191921 2 C s 24 -0.933178 1 C dxx
# 68 0.929121 3 C s 6 -0.880662 1 C s
# 53 0.808738 2 C dxx 40 -0.703007 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.935246D+00
# MO Center= 5.2D-01, -1.2D-01, -1.2D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.568123 2 C s 72 -2.270001 3 C s
# 14 -2.099580 1 C s 35 1.304781 2 C s
# 38 1.209405 2 C pz 64 -1.184418 3 C s
# 58 1.058929 2 C dzz 10 1.004305 1 C s
# 82 -0.961987 3 C dxx 56 0.917007 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.028758D+00
# MO Center= 1.1D+00, -7.5D-01, 8.2D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.098608 5 H s 65 1.062649 3 C px
# 90 -0.977560 4 H s 102 0.873865 5 H px
# 73 -0.838401 3 C px 66 0.770390 3 C py
# 93 0.746230 4 H py 78 0.711061 3 C dxz
# 89 0.656120 4 H s 79 -0.588157 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.057772D+00
# MO Center= -1.1D-01, 3.5D-01, -4.0D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.234519 2 C py 139 -1.168161 9 H s
# 149 0.958126 10 H s 8 0.927926 1 C py
# 129 0.829714 8 H s 143 0.799057 9 H py
# 54 0.711529 2 C dxy 140 0.668083 9 H s
# 133 0.612985 8 H py 43 -0.608909 2 C s
#
# Vector 150 Occ=0.000000D+00 E= 5.106110D+00
# MO Center= -1.3D+00, 5.4D-01, -1.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.780496 2 C s 72 -2.059873 3 C s
# 9 -1.452890 1 C pz 39 -1.071725 2 C s
# 22 -1.039479 1 C dyz 55 -0.983711 2 C dxz
# 20 0.959641 1 C dxz 119 0.914623 7 H s
# 124 -0.836662 7 H pz 109 -0.816212 6 H s
#
# Vector 151 Occ=0.000000D+00 E= 5.110786D+00
# MO Center= -6.0D-01, 2.1D-01, -4.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.060076 2 C s 72 -1.359483 3 C s
# 8 1.185934 1 C py 19 -0.823972 1 C dxy
# 109 -0.824509 6 H s 54 0.710912 2 C dxy
# 133 0.709402 8 H py 140 -0.640598 9 H s
# 129 0.629514 8 H s 37 -0.571558 2 C py
#
# Vector 152 Occ=0.000000D+00 E= 8.744387D+00
# MO Center= 7.4D-01, -3.6D-01, 4.3D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.020602 3 C s 68 4.801905 3 C s
# 39 3.799633 2 C s 35 3.167790 2 C s
# 76 -2.731182 3 C dxx 79 -2.740084 3 C dyy
# 81 -2.733150 3 C dzz 10 -2.221720 1 C s
# 82 -1.973696 3 C dxx 87 -1.966106 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825872D+00
# MO Center= -1.1D+00, 2.9D-01, -2.9D-01, r^2= 8.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.082722 1 C s 6 6.484735 1 C s
# 18 -3.137636 1 C dxx 21 -3.153204 1 C dyy
# 23 -3.152443 1 C dzz 29 -2.511866 1 C dzz
# 27 -2.487927 1 C dyy 24 -2.474601 1 C dxx
# 2 -1.787921 1 C s 35 1.198281 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.850126D+00
# MO Center= 5.2D-01, 5.1D-02, -6.9D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.752502 2 C s 35 5.214842 2 C s
# 68 -4.691569 3 C s 64 -2.895202 3 C s
# 47 -2.735232 2 C dxx 50 -2.747746 2 C dyy
# 52 -2.739785 2 C dzz 56 -2.467037 2 C dyy
# 53 -2.423519 2 C dxx 58 -2.378668 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.473759D+01
# MO Center= 8.8D-01, -5.0D-01, 5.9D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.895534 3 C s 64 5.793196 3 C s
# 60 -4.193403 3 C s 39 2.555472 2 C s
# 81 -2.557659 3 C dzz 76 -2.527644 3 C dxx
# 79 -2.540243 3 C dyy 87 -2.439415 3 C dzz
# 59 2.376001 3 C s 72 -2.342105 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509460D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.135619 1 C s 6 5.653217 1 C s
# 2 -4.318534 1 C s 24 -2.671831 1 C dxx
# 18 -2.643728 1 C dxx 21 -2.627262 1 C dyy
# 23 -2.623977 1 C dzz 29 -2.564143 1 C dzz
# 27 -2.523692 1 C dyy 1 2.432457 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.542734D+01
# MO Center= 3.0D-01, 2.0D-01, -2.5D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.896129 2 C s 35 4.702354 2 C s
# 31 -4.162351 2 C s 68 -4.085139 3 C s
# 10 -4.064489 1 C s 53 -2.953609 2 C dxx
# 56 -2.926993 2 C dyy 58 -2.832022 2 C dzz
# 50 -2.549520 2 C dyy 52 -2.548683 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017695D+01
# MO Center= 3.6D-01, 2.7D-01, -3.3D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565180 2 C s 31 0.452984 2 C s
# 39 0.072137 2 C s 35 0.029079 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016400D+01
# MO Center= 9.6D-01, -6.0D-01, 7.1D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565377 3 C s 60 0.453691 3 C s
# 68 0.054662 3 C s 64 0.031554 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016210D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565154 1 C s 2 0.453143 1 C s
# 10 0.063287 1 C s 6 0.032238 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.793212D-01
# MO Center= -4.9D-02, 1.5D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349966 2 C s 6 0.271776 1 C s
# 64 0.192328 3 C s 31 -0.128918 2 C s
# 39 0.118246 2 C s 2 -0.099559 1 C s
# 10 0.091150 1 C s 30 -0.086412 2 C s
# 68 0.077799 3 C s 60 -0.071209 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.634550D-01
# MO Center= -2.4D-01, -2.3D-02, 4.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.330193 1 C s 64 -0.291073 3 C s
# 10 0.146174 1 C s 68 -0.130298 3 C s
# 2 -0.120465 1 C s 35 -0.116000 2 C s
# 60 0.106135 3 C s 36 -0.094928 2 C px
# 109 0.087414 6 H s 1 -0.080306 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.725636D-01
# MO Center= 4.5D-01, -1.9D-01, 1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.278704 3 C s 35 0.266527 2 C s
# 68 -0.139844 3 C s 6 -0.131725 1 C s
# 89 -0.119992 4 H s 39 0.105118 2 C s
# 60 0.099360 3 C s 139 0.099353 9 H s
# 88 -0.096982 4 H s 149 0.094590 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.563596D-01
# MO Center= 1.9D-01, 7.3D-02, 3.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.172190 2 C py 99 0.146200 5 H s
# 8 0.144243 1 C py 139 0.135310 9 H s
# 65 0.129068 3 C px 33 0.121578 2 C py
# 4 0.103977 1 C py 61 0.099436 3 C px
# 89 -0.098828 4 H s 41 0.096246 2 C py
#
# Vector 8 Occ=1.000000D+00 E=-4.385897D-01
# MO Center= -2.5D-01, 1.9D-01, -1.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.195504 1 C pz 38 0.188319 2 C pz
# 5 0.140889 1 C pz 109 -0.138841 6 H s
# 34 0.129111 2 C pz 149 -0.128122 10 H s
# 119 0.123328 7 H s 99 -0.118500 5 H s
# 65 -0.115895 3 C px 13 0.115186 1 C pz
#
# Vector 9 Occ=1.000000D+00 E=-4.064510D-01
# MO Center= -1.0D-01, -3.7D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.196192 4 H s 66 -0.161760 3 C py
# 129 -0.159350 8 H s 8 0.156360 1 C py
# 36 -0.133499 2 C px 88 0.129402 4 H s
# 62 -0.121275 3 C py 7 0.118325 1 C px
# 128 -0.112546 8 H s 4 0.111571 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.598102D-01
# MO Center= -2.9D-01, 1.5D-01, -1.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.196336 2 C px 7 0.189683 1 C px
# 119 -0.141052 7 H s 8 -0.139527 1 C py
# 32 -0.131112 2 C px 3 0.128707 1 C px
# 40 -0.126370 2 C px 11 0.121067 1 C px
# 149 -0.118124 10 H s 99 0.112055 5 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.529023D-01
# MO Center= -2.9D-01, 1.9D-01, -1.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.182620 2 C pz 109 -0.174903 6 H s
# 9 0.172776 1 C pz 66 -0.127392 3 C py
# 5 0.124902 1 C pz 42 -0.124626 2 C pz
# 13 0.123254 1 C pz 108 -0.123853 6 H s
# 34 -0.122952 2 C pz 119 0.119842 7 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.435118D-01
# MO Center= 1.6D-02, 1.2D-01, -6.9D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.186564 9 H s 37 0.153111 2 C py
# 129 0.140926 8 H s 7 -0.134251 1 C px
# 36 0.132650 2 C px 138 0.132111 9 H s
# 99 -0.122004 5 H s 89 0.111714 4 H s
# 140 0.109909 9 H s 33 0.108959 2 C py
#
# Vector 13 Occ=0.000000D+00 E=-6.229672D-02
# MO Center= 8.4D-01, -5.1D-01, 6.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.287076 3 C pz 75 -0.281766 3 C pz
# 14 0.279940 1 C s 150 -0.242522 10 H s
# 67 -0.231870 3 C pz 70 -0.214444 3 C py
# 74 -0.206140 3 C py 151 -0.174124 10 H s
# 69 0.170995 3 C px 63 -0.162873 3 C pz
#
# Vector 14 Occ=0.000000D+00 E=-4.706244D-03
# MO Center= -7.1D-02, 2.2D-01, -5.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.367813 1 C s 43 1.119699 2 C s
# 151 -1.070421 10 H s 72 1.030611 3 C s
# 111 -0.957624 6 H s 101 -0.927580 5 H s
# 131 -0.813888 8 H s 141 -0.774985 9 H s
# 121 -0.761913 7 H s 44 0.468765 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.527651D-02
# MO Center= -3.3D-02, 1.8D-01, -6.0D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.617340 2 C s 14 5.388861 1 C s
# 101 2.042503 5 H s 131 -1.725698 8 H s
# 141 1.302341 9 H s 73 -1.218723 3 C px
# 111 -1.195026 6 H s 151 1.093556 10 H s
# 121 -0.859195 7 H s 91 -0.823512 4 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.731695D-02
# MO Center= 4.7D-01, -6.0D-01, 4.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.468432 2 C s 72 -3.246582 3 C s
# 91 2.057824 4 H s 111 -1.693390 6 H s
# 101 1.625429 5 H s 141 -1.510461 9 H s
# 14 -0.677471 1 C s 17 -0.546065 1 C pz
# 15 -0.539636 1 C px 151 -0.476286 10 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.392350D-02
# MO Center= -7.3D-02, 4.0D-01, -5.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 -3.273611 10 H s 43 3.172505 2 C s
# 14 -2.461754 1 C s 121 1.992270 7 H s
# 141 1.930731 9 H s 45 -1.257756 2 C py
# 72 -1.156912 3 C s 46 -0.862202 2 C pz
# 101 0.738576 5 H s 131 -0.667870 8 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.417583D-02
# MO Center= -8.1D-02, 4.0D-01, -1.5D-03, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.095107 2 C s 72 -5.686928 3 C s
# 14 -4.102856 1 C s 111 3.553556 6 H s
# 101 3.525461 5 H s 141 -2.952503 9 H s
# 91 -1.886115 4 H s 74 -1.852423 3 C py
# 46 1.290507 2 C pz 121 -1.030353 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.173167D-02
# MO Center= -3.4D-01, -4.9D-01, 2.7D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.982718 4 H s 101 -3.891458 5 H s
# 111 3.610371 6 H s 121 -2.963191 7 H s
# 73 2.881304 3 C px 72 -2.618249 3 C s
# 141 2.358876 9 H s 17 2.278038 1 C pz
# 151 -2.072571 10 H s 131 -2.062032 8 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.612584D-02
# MO Center= -8.5D-01, -2.9D-01, 9.1D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.379709 8 H s 121 -3.706928 7 H s
# 151 -2.943014 10 H s 141 2.731010 9 H s
# 16 1.582529 1 C py 46 -1.399062 2 C pz
# 72 1.233642 3 C s 45 -1.202631 2 C py
# 43 -1.016397 2 C s 17 0.936697 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.677713D-02
# MO Center= -7.4D-02, 1.4D-01, -1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.745722 2 C s 72 -7.490304 3 C s
# 14 -4.538011 1 C s 46 3.461651 2 C pz
# 45 -3.097775 2 C py 44 -1.884235 2 C px
# 73 1.608709 3 C px 75 1.547305 3 C pz
# 17 -1.474171 1 C pz 141 1.396792 9 H s
#
# Vector 22 Occ=0.000000D+00 E= 9.470268D-02
# MO Center= -6.1D-01, 3.8D-02, -9.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.111291 2 C s 14 -7.305074 1 C s
# 72 -5.613523 3 C s 15 -4.124796 1 C px
# 141 2.569038 9 H s 44 -2.496251 2 C px
# 46 1.965077 2 C pz 45 -1.914489 2 C py
# 121 -1.863992 7 H s 73 1.778236 3 C px
#
# Vector 23 Occ=0.000000D+00 E= 1.017314D-01
# MO Center= 5.8D-01, -2.1D-01, 1.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.719233 2 C s 14 -8.641090 1 C s
# 72 -6.938430 3 C s 75 3.261416 3 C pz
# 15 -2.279272 1 C px 74 -1.759060 3 C py
# 141 1.724344 9 H s 46 1.713572 2 C pz
# 151 1.576712 10 H s 121 1.507670 7 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.080849D-01
# MO Center= 2.4D-01, 7.1D-01, -3.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.127807 3 C s 46 -2.549399 2 C pz
# 44 -2.500288 2 C px 91 -2.049807 4 H s
# 111 -2.024947 6 H s 45 1.928981 2 C py
# 131 1.850119 8 H s 101 1.675383 5 H s
# 17 1.534567 1 C pz 121 -1.263884 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.234348D-01
# MO Center= -6.0D-01, 1.8D-01, -7.8D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.502544 2 C s 14 5.741006 1 C s
# 131 -4.525214 8 H s 111 -2.401675 6 H s
# 16 -2.352940 1 C py 101 -2.364508 5 H s
# 15 -2.034394 1 C px 17 -1.851371 1 C pz
# 68 -1.420218 3 C s 10 -1.409312 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.283857D-01
# MO Center= 6.1D-01, 2.6D-02, 1.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.009828 2 C s 72 -9.388632 3 C s
# 14 6.156030 1 C s 44 6.153206 2 C px
# 131 5.244139 8 H s 75 4.844170 3 C pz
# 45 -4.322561 2 C py 16 3.938561 1 C py
# 91 -3.298872 4 H s 74 -2.825853 3 C py
#
# Vector 27 Occ=0.000000D+00 E= 1.340779D-01
# MO Center= 3.1D-02, -5.0D-01, 1.3D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.330276 1 C s 43 -8.804370 2 C s
# 44 6.966482 2 C px 15 6.316098 1 C px
# 91 -5.104235 4 H s 74 -4.760398 3 C py
# 121 3.634726 7 H s 46 3.559398 2 C pz
# 45 2.207639 2 C py 16 -1.995811 1 C py
#
# Vector 28 Occ=0.000000D+00 E= 1.363386D-01
# MO Center= -1.8D-01, -2.6D-01, 3.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.136691 2 C s 14 -13.636910 1 C s
# 72 -8.447848 3 C s 141 -4.532272 9 H s
# 121 3.792486 7 H s 91 3.400161 4 H s
# 151 -3.204327 10 H s 17 -2.018195 1 C pz
# 131 2.003539 8 H s 101 1.849970 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.406564D-01
# MO Center= 3.5D-01, 3.9D-01, 4.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.579958 1 C s 43 -11.397717 2 C s
# 72 -10.992683 3 C s 44 9.753413 2 C px
# 101 4.931949 5 H s 111 -4.500509 6 H s
# 15 4.405475 1 C px 73 -4.208623 3 C px
# 17 -4.109687 1 C pz 74 -3.502406 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.467897D-01
# MO Center= 7.0D-02, 5.4D-02, -5.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.985288 2 C s 14 11.705395 1 C s
# 151 6.072910 10 H s 141 -4.650470 9 H s
# 45 3.837566 2 C py 46 2.975625 2 C pz
# 44 2.347634 2 C px 121 -2.352400 7 H s
# 91 2.306570 4 H s 15 2.006404 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.620155D-01
# MO Center= 8.6D-01, -1.5D-01, 6.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 16.474493 1 C s 43 -12.235345 2 C s
# 101 -8.063256 5 H s 73 7.128413 3 C px
# 91 5.796687 4 H s 45 -5.736172 2 C py
# 72 -5.168036 3 C s 141 5.168592 9 H s
# 15 4.880499 1 C px 74 3.380948 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.681784D-01
# MO Center= -5.8D-01, 1.3D-01, -7.1D-03, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.907432 2 C s 72 -31.795140 3 C s
# 111 7.687459 6 H s 46 5.810045 2 C pz
# 75 5.440202 3 C pz 45 -4.862780 2 C py
# 73 4.807987 3 C px 74 -3.965102 3 C py
# 17 3.873502 1 C pz 131 -3.345716 8 H s
#
# Vector 33 Occ=0.000000D+00 E= 1.788894D-01
# MO Center= 3.4D-01, -5.7D-01, 1.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.916956 2 C s 14 -10.142714 1 C s
# 72 -6.147010 3 C s 91 -5.110130 4 H s
# 101 4.560072 5 H s 73 -3.713238 3 C px
# 74 -3.582025 3 C py 68 -2.910925 3 C s
# 100 2.437632 5 H s 15 -2.209111 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.859251D-01
# MO Center= -4.2D-01, -3.2D-01, 3.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.505537 2 C s 14 -5.788838 1 C s
# 151 3.843324 10 H s 141 -3.725007 9 H s
# 45 3.632543 2 C py 121 3.109162 7 H s
# 131 -2.805541 8 H s 46 2.786240 2 C pz
# 68 -2.565093 3 C s 72 -2.567911 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.940060D-01
# MO Center= -5.5D-01, 1.6D-01, 3.0D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.266501 3 C s 14 -5.752440 1 C s
# 43 -4.631443 2 C s 46 -4.574166 2 C pz
# 44 -3.770889 2 C px 74 3.442810 3 C py
# 131 2.695860 8 H s 15 -2.560379 1 C px
# 75 -2.500508 3 C pz 16 2.368318 1 C py
#
# Vector 36 Occ=0.000000D+00 E= 2.102005D-01
# MO Center= -3.1D-01, -1.8D-02, -2.7D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.219235 3 C s 43 -12.851551 2 C s
# 46 -3.927324 2 C pz 73 -3.675430 3 C px
# 75 -2.738356 3 C pz 17 -2.429131 1 C pz
# 121 2.369662 7 H s 45 2.301637 2 C py
# 130 2.266072 8 H s 150 -2.237311 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.412994D-01
# MO Center= -2.7D-01, -3.9D-02, -1.6D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 33.626449 2 C s 14 -21.638628 1 C s
# 72 -12.744836 3 C s 44 -6.232145 2 C px
# 73 5.660173 3 C px 15 -5.349922 1 C px
# 45 -4.183182 2 C py 101 -3.789990 5 H s
# 150 -3.224900 10 H s 75 3.136054 3 C pz
#
# Vector 38 Occ=0.000000D+00 E= 2.638451D-01
# MO Center= 2.6D-01, 1.0D-01, 2.2D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.216130 2 C s 14 -24.262837 1 C s
# 72 -12.484783 3 C s 46 5.254310 2 C pz
# 73 -5.234736 3 C px 74 -5.225466 3 C py
# 10 -4.953332 1 C s 101 4.890092 5 H s
# 15 -4.358165 1 C px 100 3.958202 5 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.828799D-01
# MO Center= -2.9D-01, 7.9D-02, 1.6D-03, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.856834 1 C s 72 -8.424310 3 C s
# 10 6.611019 1 C s 39 -6.524599 2 C s
# 44 4.242904 2 C px 46 3.737855 2 C pz
# 130 -3.425282 8 H s 74 -3.251196 3 C py
# 120 -3.121947 7 H s 68 3.086356 3 C s
#
# Vector 40 Occ=0.000000D+00 E= 2.993782D-01
# MO Center= 4.2D-02, -9.1D-02, -3.1D-02, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.185878 2 C s 72 -16.460330 3 C s
# 73 6.358085 3 C px 10 -5.630749 1 C s
# 14 -5.298996 1 C s 45 -4.957758 2 C py
# 75 4.761549 3 C pz 101 -3.713641 5 H s
# 111 3.450825 6 H s 90 2.828437 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.298599D-01
# MO Center= 2.1D-01, 3.3D-01, -5.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.504773 2 C s 72 -21.736856 3 C s
# 39 7.277181 2 C s 150 -5.809068 10 H s
# 140 -5.580098 9 H s 68 -4.235430 3 C s
# 151 -3.540584 10 H s 141 -3.399809 9 H s
# 75 3.157483 3 C pz 130 -3.088389 8 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.062941D-01
# MO Center= -3.2D-01, 2.5D-01, -3.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.117970 2 C s 14 4.983420 1 C s
# 10 4.020202 1 C s 35 -2.512518 2 C s
# 44 2.049565 2 C px 6 -1.939539 1 C s
# 120 -1.874452 7 H s 43 -1.733167 2 C s
# 130 -1.634945 8 H s 17 1.440129 1 C pz
#
# Vector 43 Occ=0.000000D+00 E= 4.191517D-01
# MO Center= 1.0D-01, -1.2D-02, -2.1D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.607658 2 C s 72 -7.182240 3 C s
# 68 -6.838309 3 C s 14 -3.107827 1 C s
# 64 2.639852 3 C s 46 2.270210 2 C pz
# 130 -2.127811 8 H s 45 -1.952204 2 C py
# 111 1.894752 6 H s 16 -1.747810 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.264266D-01
# MO Center= -4.5D-01, 3.6D-01, -2.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.293374 3 C s 120 2.391742 7 H s
# 141 2.028919 9 H s 140 2.014253 9 H s
# 150 -1.856221 10 H s 10 -1.712398 1 C s
# 46 -1.672786 2 C pz 45 -1.596319 2 C py
# 64 -1.514452 3 C s 130 -1.520821 8 H s
#
# Vector 45 Occ=0.000000D+00 E= 4.330396D-01
# MO Center= -2.0D-01, -5.5D-02, 8.0D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.665421 1 C s 43 -5.279044 2 C s
# 72 3.990550 3 C s 91 3.697638 4 H s
# 14 3.667736 1 C s 74 3.542329 3 C py
# 101 -3.170778 5 H s 73 3.061682 3 C px
# 110 -2.697009 6 H s 90 2.544432 4 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.845348D-01
# MO Center= -4.5D-01, 2.5D-01, -2.6D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.002982 1 C s 39 -4.324142 2 C s
# 45 -3.983660 2 C py 46 -3.088623 2 C pz
# 16 2.945232 1 C py 6 -2.377391 1 C s
# 68 2.330799 3 C s 43 -2.289499 2 C s
# 141 2.205155 9 H s 151 -2.194290 10 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.999034D-01
# MO Center= 9.4D-01, -6.4D-01, 9.1D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.953075 3 C s 10 5.188621 1 C s
# 39 -4.944730 2 C s 43 -3.483402 2 C s
# 68 -2.877584 3 C s 100 -2.666005 5 H s
# 101 -2.672382 5 H s 90 -1.763719 4 H s
# 44 -1.738353 2 C px 64 1.592920 3 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.158163D-01
# MO Center= 1.8D-02, -3.4D-01, 4.1D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.974268 1 C s 39 -10.594248 2 C s
# 68 7.205459 3 C s 14 -5.328129 1 C s
# 6 -3.429981 1 C s 72 -3.227151 3 C s
# 35 3.120979 2 C s 64 -2.781739 3 C s
# 150 2.740832 10 H s 43 2.670227 2 C s
#
# Vector 49 Occ=0.000000D+00 E= 5.337838D-01
# MO Center= -3.4D-01, 1.2D-01, -4.3D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.828916 3 C s 14 6.661391 1 C s
# 43 -5.378747 2 C s 44 4.300819 2 C px
# 39 -3.810493 2 C s 17 -2.890251 1 C pz
# 73 -2.707855 3 C px 111 -2.353350 6 H s
# 101 2.334469 5 H s 141 -2.303287 9 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.503265D-01
# MO Center= 1.5D-02, 3.5D-01, -4.4D-03, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.230422 1 C s 72 5.936759 3 C s
# 39 -5.526684 2 C s 68 -4.013159 3 C s
# 6 -3.446058 1 C s 43 -3.403942 2 C s
# 45 2.575817 2 C py 14 -2.462306 1 C s
# 73 -2.396859 3 C px 41 -2.261470 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.554819D-01
# MO Center= -1.7D-01, -2.8D-01, 1.5D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.556722 3 C s 72 -3.571597 3 C s
# 39 2.504433 2 C s 111 2.104741 6 H s
# 13 -1.988664 1 C pz 121 -1.870292 7 H s
# 91 1.745687 4 H s 17 1.710443 1 C pz
# 64 -1.642158 3 C s 42 -1.557772 2 C pz
#
# Vector 52 Occ=0.000000D+00 E= 5.620735D-01
# MO Center= 4.0D-01, 5.0D-01, -4.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -6.403387 3 C s 39 6.272563 2 C s
# 43 6.263423 2 C s 68 3.156199 3 C s
# 131 -2.530326 8 H s 10 2.486522 1 C s
# 140 -2.203732 9 H s 46 2.122198 2 C pz
# 35 -1.916144 2 C s 150 -1.919083 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.653152D-01
# MO Center= -9.8D-01, 4.5D-01, -3.4D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.697372 2 C s 14 4.492675 1 C s
# 11 -3.149211 1 C px 44 3.098491 2 C px
# 40 -3.033393 2 C px 15 2.687546 1 C px
# 12 2.607752 1 C py 111 2.461066 6 H s
# 110 -2.368275 6 H s 68 2.237810 3 C s
#
# Vector 54 Occ=0.000000D+00 E= 5.766130D-01
# MO Center= -2.4D-01, 6.3D-02, -3.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.123016 2 C s 39 4.270102 2 C s
# 10 -3.966456 1 C s 91 3.279974 4 H s
# 72 -3.137873 3 C s 73 3.119830 3 C px
# 14 -3.004925 1 C s 110 2.755950 6 H s
# 44 -2.556246 2 C px 150 -2.549251 10 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.853006D-01
# MO Center= -8.9D-01, 7.3D-02, -2.1D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 15.790847 2 C s 43 10.836188 2 C s
# 68 -7.411157 3 C s 72 -5.752098 3 C s
# 35 -4.008327 2 C s 11 -3.621157 1 C px
# 140 -3.585311 9 H s 14 -3.249188 1 C s
# 150 -2.678605 10 H s 131 2.605898 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.951375D-01
# MO Center= 5.4D-01, -1.7D-01, -1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.079275 2 C s 14 -3.600198 1 C s
# 68 -2.480567 3 C s 42 -2.089928 2 C pz
# 72 -1.811912 3 C s 151 1.776646 10 H s
# 100 1.644097 5 H s 46 1.612091 2 C pz
# 150 -1.337650 10 H s 15 -1.225595 1 C px
#
# Vector 57 Occ=0.000000D+00 E= 6.044718D-01
# MO Center= 5.9D-01, -4.2D-01, 5.0D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.888328 2 C s 14 -2.486510 1 C s
# 121 2.432782 7 H s 68 -1.968998 3 C s
# 10 -1.879411 1 C s 71 1.649159 3 C pz
# 13 1.594143 1 C pz 69 -1.498258 3 C px
# 90 -1.329907 4 H s 72 1.224622 3 C s
#
# Vector 58 Occ=0.000000D+00 E= 6.148077D-01
# MO Center= 9.1D-01, -4.7D-01, 7.3D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.342920 5 H s 43 3.835430 2 C s
# 14 -3.713245 1 C s 73 -3.591341 3 C px
# 90 -3.455569 4 H s 10 -3.222457 1 C s
# 69 -2.730738 3 C px 46 2.508631 2 C pz
# 17 -2.069765 1 C pz 140 -2.022225 9 H s
#
# Vector 59 Occ=0.000000D+00 E= 6.385687D-01
# MO Center= 5.7D-01, -2.5D-01, 1.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.812843 2 C s 43 11.823797 2 C s
# 14 -10.886329 1 C s 68 -9.493174 3 C s
# 71 3.443380 3 C pz 72 3.234512 3 C s
# 150 -3.247705 10 H s 44 -2.978676 2 C px
# 15 -2.732003 1 C px 41 -2.611006 2 C py
#
# Vector 60 Occ=0.000000D+00 E= 6.539233D-01
# MO Center= 9.5D-03, -1.8D-01, 1.7D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.238271 1 C s 43 -12.764373 2 C s
# 10 7.451987 1 C s 72 6.071696 3 C s
# 39 5.963761 2 C s 68 -5.478562 3 C s
# 130 -3.498488 8 H s 120 -3.298232 7 H s
# 110 -3.145800 6 H s 40 2.931566 2 C px
#
# Vector 61 Occ=0.000000D+00 E= 6.934110D-01
# MO Center= -3.3D-01, 1.8D-01, -8.6D-02, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -15.678426 3 C s 43 14.978964 2 C s
# 14 10.358643 1 C s 10 -5.994572 1 C s
# 68 4.969110 3 C s 73 3.190364 3 C px
# 11 -3.128378 1 C px 75 3.125562 3 C pz
# 120 -3.123013 7 H s 40 -2.918052 2 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.380237D-01
# MO Center= 5.3D-02, 1.7D-01, -3.3D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 30.717676 2 C s 39 -15.106788 2 C s
# 72 -13.776197 3 C s 14 -13.669456 1 C s
# 10 9.796124 1 C s 35 4.282108 2 C s
# 68 3.826193 3 C s 40 3.722385 2 C px
# 15 -3.255542 1 C px 140 -3.065544 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.819342D-01
# MO Center= -1.2D-01, 7.7D-02, -2.8D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.807292 2 C s 39 -4.472166 2 C s
# 14 -3.656612 1 C s 72 -3.486051 3 C s
# 68 2.429149 3 C s 10 2.258321 1 C s
# 12 -1.906344 1 C py 41 1.764203 2 C py
# 69 1.459014 3 C px 99 -1.407965 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.856832D-01
# MO Center= -8.0D-02, 1.7D-01, 2.7D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.733928 2 C s 14 -6.013551 1 C s
# 39 -5.145174 2 C s 10 4.076944 1 C s
# 72 -2.392972 3 C s 42 -1.750982 2 C pz
# 13 1.735422 1 C pz 70 1.579884 3 C py
# 69 1.503973 3 C px 6 -1.456532 1 C s
#
# Vector 65 Occ=0.000000D+00 E= 8.436316D-01
# MO Center= -6.0D-01, 7.8D-02, -3.7D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.768651 3 C s 43 2.486287 2 C s
# 72 -2.487161 3 C s 10 -1.561372 1 C s
# 42 -1.156667 2 C pz 40 -1.009210 2 C px
# 13 0.922944 1 C pz 45 -0.854191 2 C py
# 150 -0.856629 10 H s 69 0.838803 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.091536D-01
# MO Center= 9.0D-02, -2.5D-01, 2.9D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.710354 3 C s 43 3.395474 2 C s
# 10 -2.997493 1 C s 68 2.455412 3 C s
# 70 -1.851116 3 C py 89 -1.701915 4 H s
# 69 -1.326962 3 C px 41 1.306148 2 C py
# 91 1.139012 4 H s 6 1.098572 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.304616D-01
# MO Center= 5.1D-01, -5.5D-01, 5.4D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.958490 3 C px 39 2.441836 2 C s
# 40 -2.374197 2 C px 99 -2.020682 5 H s
# 101 1.644632 5 H s 70 1.578889 3 C py
# 73 -1.563925 3 C px 72 -1.529103 3 C s
# 10 -1.391258 1 C s 44 1.257923 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.437175D-01
# MO Center= 9.7D-02, -4.8D-02, -6.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.720539 2 C s 42 1.741636 2 C pz
# 68 -1.608951 3 C s 41 -1.563256 2 C py
# 71 1.330575 3 C pz 10 -1.289283 1 C s
# 101 1.035970 5 H s 11 -1.028217 1 C px
# 73 -0.995066 3 C px 109 -0.994175 6 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.723731D-01
# MO Center= 4.8D-01, -4.1D-01, 4.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.425158 2 C s 72 -2.313231 3 C s
# 39 1.961895 2 C s 10 -1.658958 1 C s
# 40 -1.217283 2 C px 71 -1.182281 3 C pz
# 11 -1.059828 1 C px 25 -1.007088 1 C dxy
# 74 -0.997535 3 C py 35 -0.983571 2 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.017311D+00
# MO Center= -2.9D-02, -1.3D-01, 3.1D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.608770 2 C s 14 2.816598 1 C s
# 43 -2.562440 2 C s 41 -2.126887 2 C py
# 12 1.952807 1 C py 10 -1.593162 1 C s
# 35 -1.595189 2 C s 56 -1.551272 2 C dyy
# 129 1.399343 8 H s 139 1.303988 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.049761D+00
# MO Center= -1.2D-02, 1.9D-01, -1.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.304089 3 C s 39 -4.814361 2 C s
# 41 2.449231 2 C py 69 -1.935378 3 C px
# 10 1.793188 1 C s 73 1.712866 3 C px
# 71 -1.669423 3 C pz 13 -1.609886 1 C pz
# 101 -1.437722 5 H s 40 1.397562 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.083557D+00
# MO Center= 3.3D-01, -4.5D-02, -2.7D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.236932 2 C s 10 -3.938225 1 C s
# 14 2.165306 1 C s 68 -1.912910 3 C s
# 41 1.845543 2 C py 6 1.483603 1 C s
# 70 -1.447569 3 C py 140 -1.438974 9 H s
# 72 -1.367726 3 C s 35 -1.331108 2 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.121720D+00
# MO Center= -4.5D-01, 1.2D-01, -2.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.567430 1 C s 43 -3.920415 2 C s
# 14 3.507191 1 C s 68 3.084049 3 C s
# 6 -2.780441 1 C s 39 -2.395967 2 C s
# 29 -2.346387 1 C dzz 27 -2.128075 1 C dyy
# 40 -2.118686 2 C px 44 1.460236 2 C px
#
# Vector 74 Occ=0.000000D+00 E= 1.134522D+00
# MO Center= -5.3D-01, 2.4D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.398826 2 C s 42 5.216876 2 C pz
# 13 -4.035776 1 C pz 68 -3.684459 3 C s
# 72 2.756217 3 C s 70 -2.080773 3 C py
# 149 1.782302 10 H s 12 -1.734294 1 C py
# 119 1.715312 7 H s 35 -1.512734 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.154692D+00
# MO Center= -3.4D-01, 2.0D-01, -2.8D-03, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.094147 2 C s 12 2.968773 1 C py
# 42 2.922007 2 C pz 72 2.849927 3 C s
# 43 -2.774170 2 C s 41 -2.341719 2 C py
# 45 2.043772 2 C py 64 -2.015818 3 C s
# 82 -1.747856 3 C dxx 14 -1.256889 1 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.173213D+00
# MO Center= -1.6D-01, 2.3D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.824040 3 C s 64 -2.339125 3 C s
# 82 -1.614700 3 C dxx 87 -1.444159 3 C dzz
# 85 -1.320555 3 C dyy 120 1.276577 7 H s
# 72 -1.156108 3 C s 14 -0.950650 1 C s
# 41 -0.937433 2 C py 26 -0.930856 1 C dxz
#
# Vector 77 Occ=0.000000D+00 E= 1.205502D+00
# MO Center= -1.5D-01, 4.0D-04, -1.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.899908 1 C s 43 -3.447904 2 C s
# 72 2.615842 3 C s 41 -2.472363 2 C py
# 11 2.028084 1 C px 14 2.002262 1 C s
# 29 -1.837203 1 C dzz 35 -1.481322 2 C s
# 6 -1.446808 1 C s 139 1.372318 9 H s
#
# Vector 78 Occ=0.000000D+00 E= 1.215456D+00
# MO Center= -2.2D-01, 9.2D-02, -1.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.172206 3 C s 10 -3.647596 1 C s
# 43 -2.739906 2 C s 64 -2.661579 3 C s
# 41 -2.149357 2 C py 45 1.924346 2 C py
# 87 -1.869840 3 C dzz 6 1.794150 1 C s
# 25 1.593617 1 C dxy 39 1.577095 2 C s
#
# Vector 79 Occ=0.000000D+00 E= 1.223870D+00
# MO Center= 1.4D-01, -4.3D-02, 1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.811870 3 C s 43 -3.501389 2 C s
# 14 3.229407 1 C s 10 -2.855718 1 C s
# 71 -2.474171 3 C pz 64 -2.112412 3 C s
# 85 -2.049335 3 C dyy 41 1.991390 2 C py
# 149 1.916675 10 H s 69 -1.535698 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.263595D+00
# MO Center= -3.7D-01, -4.6D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.363514 1 C s 39 -4.412852 2 C s
# 11 4.202510 1 C px 43 -4.125503 2 C s
# 68 2.945926 3 C s 6 -2.711406 1 C s
# 27 -2.637631 1 C dyy 72 2.611036 3 C s
# 29 -2.094571 1 C dzz 35 -1.666463 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.286886D+00
# MO Center= 2.8D-01, -5.1D-02, 1.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.691846 2 C px 10 2.640659 1 C s
# 39 -2.328841 2 C s 24 1.988441 1 C dxx
# 43 -1.832932 2 C s 90 -1.756063 4 H s
# 100 1.617981 5 H s 11 1.548313 1 C px
# 73 -1.479548 3 C px 14 1.140773 1 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.313232D+00
# MO Center= -2.7D-01, -2.1D-02, 2.2D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.477729 3 C s 39 -8.436746 2 C s
# 72 -5.519411 3 C s 10 -4.407134 1 C s
# 71 -2.891771 3 C pz 69 -2.783959 3 C px
# 41 2.429891 2 C py 42 -2.414111 2 C pz
# 13 -2.198980 1 C pz 64 -2.144428 3 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.340845D+00
# MO Center= -2.2D-01, 2.7D-01, -2.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.513075 2 C px 10 1.710871 1 C s
# 39 -1.548379 2 C s 54 1.516885 2 C dxy
# 44 -1.420911 2 C px 85 -1.418713 3 C dyy
# 58 1.333599 2 C dzz 68 1.262052 3 C s
# 82 -1.256546 3 C dxx 120 -1.234541 7 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.361170D+00
# MO Center= 2.9D-01, 1.4D-01, -2.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.433771 2 C s 43 -4.111771 2 C s
# 35 -3.307912 2 C s 40 -2.804177 2 C px
# 56 -2.575838 2 C dyy 53 -2.050150 2 C dxx
# 58 -1.835263 2 C dzz 57 -1.793967 2 C dyz
# 109 1.727254 6 H s 6 -1.525556 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.390321D+00
# MO Center= -2.9D-01, 2.0D-01, -5.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.986569 2 C s 99 2.417719 5 H s
# 41 -2.311522 2 C py 82 -2.068910 3 C dxx
# 14 -1.792268 1 C s 150 -1.669192 10 H s
# 10 1.649764 1 C s 12 -1.639851 1 C py
# 64 -1.562874 3 C s 109 1.533653 6 H s
#
# Vector 86 Occ=0.000000D+00 E= 1.410006D+00
# MO Center= 6.4D-02, -9.9D-02, -1.5D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.627057 3 C s 10 3.561140 1 C s
# 64 -3.023121 3 C s 87 -2.486869 3 C dzz
# 109 2.441068 6 H s 72 -2.309113 3 C s
# 29 -2.243377 1 C dzz 82 -2.223425 3 C dxx
# 85 -2.009785 3 C dyy 6 -1.955206 1 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.423575D+00
# MO Center= 2.1D-01, 1.5D-01, 1.0D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.217107 2 C s 43 3.722532 2 C s
# 11 -2.388280 1 C px 14 -2.312343 1 C s
# 41 2.128856 2 C py 24 -2.094293 1 C dxx
# 140 -2.088693 9 H s 72 -2.038752 3 C s
# 100 2.008020 5 H s 69 -1.939845 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.455741D+00
# MO Center= -9.0D-01, 1.1D-01, -1.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.302771 7 H s 10 3.321926 1 C s
# 29 -3.043409 1 C dzz 13 -2.497319 1 C pz
# 28 -2.220378 1 C dyz 149 -2.194575 10 H s
# 127 -2.005723 7 H pz 72 1.898196 3 C s
# 6 -1.837070 1 C s 120 1.742274 7 H s
#
# Vector 89 Occ=0.000000D+00 E= 1.460152D+00
# MO Center= 4.9D-01, 4.2D-02, 3.5D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.213377 2 C s 43 6.557967 2 C s
# 10 -5.744008 1 C s 6 2.850912 1 C s
# 27 2.615718 1 C dyy 72 -2.433964 3 C s
# 14 -2.357588 1 C s 99 -2.130183 5 H s
# 100 -2.097665 5 H s 150 -2.009799 10 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.470029D+00
# MO Center= -6.8D-02, 2.8D-01, -3.8D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.623146 2 C s 10 7.480286 1 C s
# 43 -5.028954 2 C s 72 3.009673 3 C s
# 68 2.876666 3 C s 58 2.581470 2 C dzz
# 35 2.333309 2 C s 110 -2.231936 6 H s
# 83 2.133694 3 C dxy 57 -2.024991 2 C dyz
#
# Vector 91 Occ=0.000000D+00 E= 1.480813D+00
# MO Center= -1.1D-01, -1.3D-01, 1.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.603611 2 C s 10 -3.770358 1 C s
# 72 -3.527056 3 C s 129 -2.702678 8 H s
# 89 -2.558759 4 H s 27 2.310494 1 C dyy
# 28 2.191407 1 C dyz 90 -2.048981 4 H s
# 6 1.987073 1 C s 12 -1.755825 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.517980D+00
# MO Center= 1.3D-01, -2.5D-01, 2.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.408217 1 C s 39 -5.119872 2 C s
# 6 -5.023106 1 C s 43 4.756684 2 C s
# 68 4.388219 3 C s 14 -4.102343 1 C s
# 27 -4.110163 1 C dyy 35 3.882782 2 C s
# 56 3.866686 2 C dyy 129 3.815968 8 H s
#
# Vector 93 Occ=0.000000D+00 E= 1.527269D+00
# MO Center= 5.4D-01, 8.5D-03, -7.5D-03, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.806230 2 C s 14 -8.229302 1 C s
# 68 -8.220646 3 C s 39 7.157136 2 C s
# 140 -2.546443 9 H s 15 -2.277389 1 C px
# 150 -2.235348 10 H s 40 2.130410 2 C px
# 72 -2.137322 3 C s 100 2.094741 5 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.557983D+00
# MO Center= -1.8D-02, 6.6D-02, -8.3D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.391713 2 C s 72 -8.580245 3 C s
# 10 8.084978 1 C s 39 -7.758832 2 C s
# 35 5.480196 2 C s 68 5.323006 3 C s
# 58 4.739400 2 C dzz 149 -4.294541 10 H s
# 53 3.692268 2 C dxx 89 3.299453 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.575601D+00
# MO Center= -6.7D-02, 7.8D-02, 1.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 7.436672 3 C s 72 -4.943098 3 C s
# 43 4.505044 2 C s 10 -4.479454 1 C s
# 14 -3.127234 1 C s 85 -2.640237 3 C dyy
# 25 2.225504 1 C dxy 119 2.206968 7 H s
# 54 2.085166 2 C dxy 57 1.859315 2 C dyz
#
# Vector 96 Occ=0.000000D+00 E= 1.600468D+00
# MO Center= -4.4D-01, 6.3D-03, -2.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.438137 1 C s 139 -3.846529 9 H s
# 54 3.406325 2 C dxy 25 3.165944 1 C dxy
# 68 -2.801709 3 C s 39 -2.785366 2 C s
# 43 2.785301 2 C s 56 2.659154 2 C dyy
# 35 2.252923 2 C s 130 -2.090178 8 H s
#
# Vector 97 Occ=0.000000D+00 E= 1.635159D+00
# MO Center= -4.0D-01, 1.6D-01, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.317291 2 C s 14 8.942888 1 C s
# 35 -5.589224 2 C s 43 -4.458675 2 C s
# 56 -4.209197 2 C dyy 6 4.149721 1 C s
# 53 -4.068903 2 C dxx 58 -4.063403 2 C dzz
# 68 -3.709209 3 C s 109 -3.041373 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.705527D+00
# MO Center= -5.9D-02, -3.6D-01, 2.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.493478 2 C s 99 5.199966 5 H s
# 72 -4.917817 3 C s 82 -4.653880 3 C dxx
# 68 4.126927 3 C s 64 -3.710452 3 C s
# 56 3.274791 2 C dyy 139 -3.211845 9 H s
# 39 -3.161330 2 C s 35 2.684454 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.749522D+00
# MO Center= 2.1D-01, 1.4D-01, -9.9D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.669555 2 C s 72 -4.427796 3 C s
# 55 -4.342370 2 C dxz 89 -3.859492 4 H s
# 68 3.722628 3 C s 26 -3.444952 1 C dxz
# 83 2.883656 3 C dxy 42 -2.764633 2 C pz
# 85 2.260658 3 C dyy 6 2.136200 1 C s
#
# Vector 100 Occ=0.000000D+00 E= 2.590393D+00
# MO Center= -7.6D-01, 2.1D-01, -2.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.679529 8 H s 119 2.518918 7 H s
# 139 -2.171414 9 H s 149 1.754238 10 H s
# 12 -1.741802 1 C py 41 1.669787 2 C py
# 13 -1.266396 1 C pz 16 1.195644 1 C py
# 42 1.089650 2 C pz 45 -0.988389 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.665957D+00
# MO Center= -4.6D-01, 3.0D-01, -1.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.189089 2 C s 72 -4.858577 3 C s
# 39 -4.386898 2 C s 109 -3.243797 6 H s
# 14 -2.357990 1 C s 99 -2.343114 5 H s
# 139 1.404996 9 H s 13 -1.387903 1 C pz
# 68 1.392821 3 C s 74 -1.368983 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.743496D+00
# MO Center= 5.9D-01, -5.4D-01, 4.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.601236 4 H s 72 3.366700 3 C s
# 99 2.904065 5 H s 64 -2.349494 3 C s
# 39 -2.021394 2 C s 10 1.653673 1 C s
# 43 -1.599696 2 C s 82 -1.509793 3 C dxx
# 85 -1.375871 3 C dyy 70 1.227311 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.791558D+00
# MO Center= 1.8D-01, -7.9D-02, 1.9D-03, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -4.712132 2 C s 14 4.312623 1 C s
# 149 -2.752680 10 H s 109 2.606797 6 H s
# 39 2.451494 2 C s 119 2.076882 7 H s
# 10 -1.907266 1 C s 6 -1.352152 1 C s
# 99 -1.231918 5 H s 72 1.199267 3 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.814697D+00
# MO Center= 4.5D-01, -1.5D-01, 2.8D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.543098 9 H s 43 3.479067 2 C s
# 89 -3.027501 4 H s 14 -2.087316 1 C s
# 72 -1.729639 3 C s 129 -1.728709 8 H s
# 99 1.393149 5 H s 73 1.308606 3 C px
# 69 -1.285786 3 C px 56 -1.107122 2 C dyy
#
# Vector 105 Occ=0.000000D+00 E= 2.879182D+00
# MO Center= 1.4D-01, 3.3D-01, -2.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.167644 9 H s 99 -2.495842 5 H s
# 109 2.104868 6 H s 69 1.924294 3 C px
# 149 1.931232 10 H s 43 1.581300 2 C s
# 39 -1.535544 2 C s 129 -1.535363 8 H s
# 41 -1.433154 2 C py 13 1.241617 1 C pz
#
# Vector 106 Occ=0.000000D+00 E= 2.894073D+00
# MO Center= 3.8D-01, -1.8D-01, -2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 2.869867 10 H s 39 -2.517582 2 C s
# 99 1.701224 5 H s 10 -1.231157 1 C s
# 151 -1.230919 10 H s 129 1.191325 8 H s
# 43 1.173961 2 C s 148 -1.078005 10 H s
# 119 -1.045005 7 H s 101 -0.944395 5 H s
#
# Vector 107 Occ=0.000000D+00 E= 2.943672D+00
# MO Center= 2.9D-02, -9.4D-02, 3.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.441629 1 C s 43 -4.048512 2 C s
# 119 3.133322 7 H s 99 2.953190 5 H s
# 64 -2.356796 3 C s 129 2.345208 8 H s
# 35 1.869199 2 C s 6 -1.761195 1 C s
# 53 1.698003 2 C dxx 89 1.591497 4 H s
#
# Vector 108 Occ=0.000000D+00 E= 3.009435D+00
# MO Center= -9.2D-02, -8.1D-02, 1.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 2.416762 8 H s 89 -2.018681 4 H s
# 119 1.841527 7 H s 10 -1.680361 1 C s
# 6 -1.324242 1 C s 14 1.279386 1 C s
# 64 1.198616 3 C s 149 1.103430 10 H s
# 86 -1.088435 3 C dyz 109 1.087183 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.102630D+00
# MO Center= 2.6D-02, 8.8D-02, -6.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.473706 2 C s 109 -2.374977 6 H s
# 72 -2.247291 3 C s 14 -1.807405 1 C s
# 99 -1.525203 5 H s 89 -1.288558 4 H s
# 10 0.913659 1 C s 86 -0.867458 3 C dyz
# 13 -0.850536 1 C pz 64 0.821269 3 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.194710D+00
# MO Center= -8.2D-01, 1.9D-01, -1.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.129199 7 H s 13 -1.234207 1 C pz
# 129 -1.236344 8 H s 26 1.070125 1 C dxz
# 149 1.044090 10 H s 39 -1.034518 2 C s
# 41 0.804314 2 C py 28 -0.795883 1 C dyz
# 12 -0.757233 1 C py 20 -0.756831 1 C dxz
#
# Vector 111 Occ=0.000000D+00 E= 3.228411D+00
# MO Center= -5.5D-01, 6.3D-02, -1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.554891 8 H s 43 1.344475 2 C s
# 25 -1.268301 1 C dxy 72 -1.268640 3 C s
# 39 -1.242781 2 C s 109 -1.184268 6 H s
# 89 1.031161 4 H s 19 0.970308 1 C dxy
# 12 0.890993 1 C py 28 -0.761942 1 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.258956D+00
# MO Center= 5.4D-01, 3.7D-02, -1.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.018110 4 H s 139 1.815815 9 H s
# 149 -1.255460 10 H s 39 -1.246495 2 C s
# 42 -1.084808 2 C pz 70 0.993280 3 C py
# 129 0.909255 8 H s 41 -0.793798 2 C py
# 83 -0.792419 3 C dxy 46 0.748896 2 C pz
#
# Vector 113 Occ=0.000000D+00 E= 3.325752D+00
# MO Center= 5.8D-01, -3.7D-01, 4.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.295561 1 C s 43 -1.258670 2 C s
# 84 1.230724 3 C dxz 14 1.224287 1 C s
# 119 -1.183920 7 H s 39 -1.131151 2 C s
# 78 -1.084238 3 C dxz 53 0.833668 2 C dxx
# 40 0.827011 2 C px 109 -0.781792 6 H s
#
# Vector 114 Occ=0.000000D+00 E= 3.336022D+00
# MO Center= 4.4D-01, -3.9D-01, 3.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.309672 1 C s 64 1.271229 3 C s
# 82 1.122021 3 C dxx 72 1.090667 3 C s
# 83 -1.074741 3 C dxy 68 -1.003984 3 C s
# 6 -0.979630 1 C s 77 0.965440 3 C dxy
# 43 -0.930355 2 C s 99 -0.852223 5 H s
#
# Vector 115 Occ=0.000000D+00 E= 3.403300D+00
# MO Center= 4.5D-01, -2.9D-01, 4.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.334547 1 C s 39 -1.584968 2 C s
# 40 1.510089 2 C px 11 1.455706 1 C px
# 149 -1.406420 10 H s 68 -1.323583 3 C s
# 72 1.326087 3 C s 42 -1.105538 2 C pz
# 85 0.899792 3 C dyy 83 -0.870522 3 C dxy
#
# Vector 116 Occ=0.000000D+00 E= 3.446012D+00
# MO Center= 4.4D-02, -1.7D-01, 2.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -3.490835 3 C s 10 3.414239 1 C s
# 72 2.745021 3 C s 42 2.273300 2 C pz
# 11 2.188487 1 C px 149 1.967646 10 H s
# 43 -1.747554 2 C s 6 -1.703851 1 C s
# 40 1.621229 2 C px 27 -1.576924 1 C dyy
#
# Vector 117 Occ=0.000000D+00 E= 3.454111D+00
# MO Center= -7.7D-02, 1.1D-01, -1.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.528714 2 C s 10 -4.210172 1 C s
# 40 -2.977165 2 C px 11 -2.909762 1 C px
# 68 -2.519171 3 C s 24 -1.475702 1 C dxx
# 53 1.372443 2 C dxx 7 -1.352129 1 C px
# 36 -1.327447 2 C px 89 1.207728 4 H s
#
# Vector 118 Occ=0.000000D+00 E= 3.484817D+00
# MO Center= -3.5D-01, -2.4D-02, -2.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.630576 5 H s 25 1.522800 1 C dxy
# 41 -1.415107 2 C py 65 -1.356842 3 C px
# 139 1.219032 9 H s 10 -1.012289 1 C s
# 64 -0.997619 3 C s 8 -0.983646 1 C py
# 105 -0.938898 5 H px 82 -0.866052 3 C dxx
#
# Vector 119 Occ=0.000000D+00 E= 3.501092D+00
# MO Center= 2.2D-01, -1.6D-01, 2.3D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.005282 3 C s 39 -2.660605 2 C s
# 129 -2.108441 8 H s 41 1.887191 2 C py
# 6 1.564306 1 C s 71 -1.481274 3 C pz
# 66 1.460252 3 C py 27 1.372751 1 C dyy
# 57 1.341825 2 C dyz 89 1.253864 4 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.547214D+00
# MO Center= -6.8D-01, 2.1D-01, -1.5D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.759010 3 C s 43 -2.233742 2 C s
# 26 -1.611638 1 C dxz 42 1.614870 2 C pz
# 139 1.490465 9 H s 99 1.454027 5 H s
# 129 1.249181 8 H s 13 -1.236160 1 C pz
# 37 -1.218709 2 C py 8 1.187697 1 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.562414D+00
# MO Center= -4.1D-01, 2.2D-01, -1.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.417174 7 H s 72 2.231284 3 C s
# 9 -2.117505 1 C pz 57 -1.725688 2 C dyz
# 41 -1.597817 2 C py 13 -1.569394 1 C pz
# 43 -1.524166 2 C s 129 -1.497658 8 H s
# 139 1.375118 9 H s 8 -1.302924 1 C py
#
# Vector 122 Occ=0.000000D+00 E= 3.577609D+00
# MO Center= 1.1D-02, 1.3D-01, -2.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.626983 9 H s 41 -2.135193 2 C py
# 37 -1.941726 2 C py 149 -1.917534 10 H s
# 129 1.344896 8 H s 119 -1.331471 7 H s
# 89 1.278155 4 H s 38 -1.188045 2 C pz
# 12 1.165429 1 C py 43 -1.153904 2 C s
#
# Vector 123 Occ=0.000000D+00 E= 3.634271D+00
# MO Center= -1.7D-01, 2.4D-01, -2.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.569702 2 C dxy 109 -2.459330 6 H s
# 28 -1.949077 1 C dyz 9 -1.742921 1 C pz
# 25 1.371126 1 C dxy 149 -1.357056 10 H s
# 58 1.273909 2 C dzz 13 -1.217862 1 C pz
# 48 -1.211020 2 C dxy 119 1.167600 7 H s
#
# Vector 124 Occ=0.000000D+00 E= 3.651117D+00
# MO Center= -1.9D-03, 7.0D-02, -1.3D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.226874 9 H s 39 1.829924 2 C s
# 54 -1.829189 2 C dxy 119 1.689972 7 H s
# 55 1.668611 2 C dxz 37 -1.632590 2 C py
# 68 -1.631605 3 C s 26 1.622358 1 C dxz
# 56 -1.593068 2 C dyy 29 -1.485954 1 C dzz
#
# Vector 125 Occ=0.000000D+00 E= 3.652440D+00
# MO Center= 5.4D-02, 1.6D-01, -2.1D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 2.877993 1 C s 39 2.779376 2 C s
# 119 -2.564485 7 H s 68 -2.501962 3 C s
# 40 2.484700 2 C px 139 -2.171317 9 H s
# 35 2.138471 2 C s 129 -2.049270 8 H s
# 14 -1.941775 1 C s 149 -1.869348 10 H s
#
# Vector 126 Occ=0.000000D+00 E= 3.673399D+00
# MO Center= -4.4D-01, 2.1D-01, -2.3D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.444192 6 H s 129 -2.550425 8 H s
# 8 -2.254594 1 C py 28 2.201905 1 C dyz
# 25 1.722902 1 C dxy 12 -1.644027 1 C py
# 9 1.626965 1 C pz 14 1.431146 1 C s
# 56 -1.399393 2 C dyy 26 -1.375322 1 C dxz
#
# Vector 127 Occ=0.000000D+00 E= 3.767342D+00
# MO Center= -7.8D-02, -4.0D-02, 1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.710382 2 C s 99 -3.570303 5 H s
# 82 2.927632 3 C dxx 64 2.816824 3 C s
# 72 -2.354354 3 C s 89 -2.308437 4 H s
# 57 1.989686 2 C dyz 149 -1.836071 10 H s
# 83 1.610493 3 C dxy 119 1.618403 7 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.804878D+00
# MO Center= 1.7D-01, 1.1D-01, 5.3D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 2.934745 2 C dxz 89 2.948497 4 H s
# 85 -2.145704 3 C dyy 83 -2.084613 3 C dxy
# 149 2.065615 10 H s 84 1.571414 3 C dxz
# 64 -1.499653 3 C s 66 1.342817 3 C py
# 109 1.270996 6 H s 65 1.258532 3 C px
#
# Vector 129 Occ=0.000000D+00 E= 3.827874D+00
# MO Center= -9.4D-01, 4.2D-02, -1.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.252155 2 C s 99 -2.358958 5 H s
# 72 -2.263321 3 C s 82 1.659975 3 C dxx
# 65 1.283753 3 C px 84 1.225998 3 C dxz
# 14 -1.154128 1 C s 64 1.020724 3 C s
# 109 0.853917 6 H s 119 0.854646 7 H s
#
# Vector 130 Occ=0.000000D+00 E= 3.890822D+00
# MO Center= -4.1D-02, 2.0D-01, -3.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.420137 2 C s 14 -5.401055 1 C s
# 72 -1.924250 3 C s 11 1.599556 1 C px
# 40 1.393573 2 C px 7 1.328662 1 C px
# 140 -1.306359 9 H s 15 -1.295713 1 C px
# 36 1.203149 2 C px 10 1.105809 1 C s
#
# Vector 131 Occ=0.000000D+00 E= 3.945433D+00
# MO Center= 3.0D-01, 3.1D-02, 6.8D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.274272 5 H s 139 -1.157428 9 H s
# 37 0.979814 2 C py 65 -0.915483 3 C px
# 149 0.892210 10 H s 26 0.790531 1 C dxz
# 39 0.756934 2 C s 82 -0.745859 3 C dxx
# 146 0.654440 9 H py 54 0.641743 2 C dxy
#
# Vector 132 Occ=0.000000D+00 E= 3.952997D+00
# MO Center= 5.8D-01, -4.5D-01, 2.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.370614 2 C s 72 -1.169246 3 C s
# 14 -1.138119 1 C s 139 -0.899315 9 H s
# 41 0.745869 2 C py 99 0.697098 5 H s
# 84 -0.689119 3 C dxz 109 -0.669886 6 H s
# 82 -0.601909 3 C dxx 104 -0.601638 5 H pz
#
# Vector 133 Occ=0.000000D+00 E= 3.986559D+00
# MO Center= 3.6D-01, -1.8D-01, 8.3D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.419156 2 C s 14 -0.764807 1 C s
# 119 0.681850 7 H s 89 -0.676179 4 H s
# 8 -0.650222 1 C py 139 -0.644614 9 H s
# 26 -0.583410 1 C dxz 94 -0.524496 4 H pz
# 97 0.521781 4 H pz 103 -0.522077 5 H py
#
# Vector 134 Occ=0.000000D+00 E= 4.004535D+00
# MO Center= 4.8D-01, -2.6D-01, 1.6D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.350857 2 C s 14 -1.080021 1 C s
# 99 0.884721 5 H s 83 -0.855477 3 C dxy
# 57 -0.788392 2 C dyz 89 0.769732 4 H s
# 82 -0.712916 3 C dxx 58 -0.706838 2 C dzz
# 43 0.700636 2 C s 94 -0.658459 4 H pz
#
# Vector 135 Occ=0.000000D+00 E= 4.014110D+00
# MO Center= 1.0D+00, -3.8D-01, 6.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.923982 1 C s 43 -1.289945 2 C s
# 39 1.197092 2 C s 83 -0.843565 3 C dxy
# 89 0.758167 4 H s 44 0.690340 2 C px
# 85 -0.674480 3 C dyy 104 -0.641989 5 H pz
# 10 -0.625016 1 C s 84 -0.603921 3 C dxz
#
# Vector 136 Occ=0.000000D+00 E= 4.054221D+00
# MO Center= -4.4D-01, 1.9D-01, -3.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 1.112660 2 C dxz 43 0.972938 2 C s
# 14 -0.929252 1 C s 99 -0.845651 5 H s
# 84 0.813907 3 C dxz 109 0.812499 6 H s
# 68 0.737657 3 C s 83 -0.639231 3 C dxy
# 112 0.616042 6 H px 44 -0.607014 2 C px
#
# Vector 137 Occ=0.000000D+00 E= 4.069133D+00
# MO Center= -4.3D-01, 2.6D-01, -2.2D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.219808 1 C s 41 0.786459 2 C py
# 43 -0.704109 2 C s 145 0.700111 9 H px
# 150 0.689454 10 H s 140 -0.681316 9 H s
# 42 0.641895 2 C pz 45 0.632234 2 C py
# 135 0.609475 8 H px 54 -0.592378 2 C dxy
#
# Vector 138 Occ=0.000000D+00 E= 4.116073D+00
# MO Center= 2.6D-01, -6.0D-02, 4.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.259805 2 C s 68 -2.130043 3 C s
# 35 -1.236596 2 C s 43 -1.133147 2 C s
# 70 -0.980460 3 C py 71 0.983283 3 C pz
# 72 0.922986 3 C s 42 0.879635 2 C pz
# 12 -0.794069 1 C py 58 -0.785529 2 C dzz
#
# Vector 139 Occ=0.000000D+00 E= 4.140027D+00
# MO Center= -8.8D-01, 1.1D-01, -2.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.007553 1 C s 28 -0.862749 1 C dyz
# 13 0.810449 1 C pz 40 -0.762126 2 C px
# 70 0.695161 3 C py 137 -0.686789 8 H pz
# 134 0.656144 8 H pz 99 0.608268 5 H s
# 72 -0.601742 3 C s 11 -0.554838 1 C px
#
# Vector 140 Occ=0.000000D+00 E= 4.148611D+00
# MO Center= -8.9D-01, 1.2D-01, -4.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.975765 1 C pz 41 -0.968972 2 C py
# 68 -0.901438 3 C s 72 0.896902 3 C s
# 14 -0.881328 1 C s 39 0.829234 2 C s
# 71 0.685837 3 C pz 116 -0.681844 6 H py
# 113 0.624352 6 H py 11 0.616946 1 C px
#
# Vector 141 Occ=0.000000D+00 E= 4.185205D+00
# MO Center= 1.9D-01, 2.0D-01, -2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.157729 2 C s 39 1.983525 2 C s
# 72 -1.916111 3 C s 14 1.311504 1 C s
# 42 -1.225345 2 C pz 10 -1.150115 1 C s
# 89 1.039918 4 H s 11 -1.016276 1 C px
# 109 -0.976681 6 H s 83 -0.921498 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.219366D+00
# MO Center= -4.6D-02, 1.6D-01, -7.5D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.519757 2 C s 68 -1.868272 3 C s
# 10 -1.665175 1 C s 41 -1.233123 2 C py
# 42 1.080045 2 C pz 69 1.042129 3 C px
# 35 -0.943095 2 C s 12 0.837279 1 C py
# 71 0.826322 3 C pz 40 -0.772343 2 C px
#
# Vector 143 Occ=0.000000D+00 E= 4.248896D+00
# MO Center= -5.1D-02, 2.5D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.597049 2 C s 68 -2.354236 3 C s
# 43 1.544039 2 C s 14 1.485038 1 C s
# 99 1.084322 5 H s 11 -0.978019 1 C px
# 130 -0.879754 8 H s 42 0.825984 2 C pz
# 120 -0.829223 7 H s 83 -0.803772 3 C dxy
#
# Vector 144 Occ=0.000000D+00 E= 4.336544D+00
# MO Center= -7.7D-01, 2.1D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.952718 1 C s 99 1.469449 5 H s
# 43 1.396031 2 C s 14 1.300152 1 C s
# 82 -1.303832 3 C dxx 129 -1.244720 8 H s
# 40 -1.214451 2 C px 119 -1.187210 7 H s
# 109 -1.129634 6 H s 7 -1.087487 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.544656D+00
# MO Center= 2.8D-01, -1.8D-01, 1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.270097 2 C s 68 2.196959 3 C s
# 72 -2.146855 3 C s 14 1.575856 1 C s
# 99 -1.322685 5 H s 89 -1.298332 4 H s
# 83 1.006530 3 C dxy 39 -0.962036 2 C s
# 150 -0.866736 10 H s 105 0.805224 5 H px
#
# Vector 146 Occ=0.000000D+00 E= 4.815367D+00
# MO Center= -7.5D-02, -4.6D-02, -1.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.440311 2 C s 14 -2.001988 1 C s
# 36 -1.543237 2 C px 7 -1.328078 1 C px
# 39 -1.227974 2 C s 68 0.988915 3 C s
# 24 -0.934037 1 C dxx 6 -0.878781 1 C s
# 53 0.819820 2 C dxx 40 -0.693710 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.942912D+00
# MO Center= 5.3D-01, -1.3D-01, -9.7D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.525522 2 C s 72 -2.245123 3 C s
# 14 -2.071316 1 C s 35 1.296609 2 C s
# 38 1.208051 2 C pz 64 -1.183946 3 C s
# 58 1.060196 2 C dzz 10 1.002199 1 C s
# 82 -0.957888 3 C dxx 56 0.911784 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.037633D+00
# MO Center= 1.0D+00, -7.4D-01, 8.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.089998 5 H s 65 1.078227 3 C px
# 90 -0.966722 4 H s 102 0.870254 5 H px
# 73 -0.834985 3 C px 66 0.768876 3 C py
# 93 0.737512 4 H py 78 0.705185 3 C dxz
# 89 0.661082 4 H s 79 -0.586289 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.060448D+00
# MO Center= -1.6D-01, 3.3D-01, -4.1D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.223663 2 C py 139 -1.176643 9 H s
# 8 0.958620 1 C py 149 0.950789 10 H s
# 129 0.844269 8 H s 143 0.780027 9 H py
# 54 0.738993 2 C dxy 140 0.642960 9 H s
# 133 0.629665 8 H py 19 -0.609590 1 C dxy
#
# Vector 150 Occ=0.000000D+00 E= 5.106976D+00
# MO Center= -1.3D+00, 5.6D-01, -2.1D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.975828 2 C s 72 -2.185178 3 C s
# 9 -1.461043 1 C pz 39 -1.110575 2 C s
# 22 -1.074260 1 C dyz 55 -1.007368 2 C dxz
# 20 0.959278 1 C dxz 109 -0.881875 6 H s
# 119 0.883893 7 H s 124 -0.811966 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 5.112830D+00
# MO Center= -5.1D-01, 1.9D-01, -3.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.791724 2 C s 72 -1.168554 3 C s
# 8 1.151275 1 C py 19 -0.799545 1 C dxy
# 109 -0.747641 6 H s 54 0.699651 2 C dxy
# 133 0.699264 8 H py 140 -0.645575 9 H s
# 129 0.613389 8 H s 37 -0.581503 2 C py
#
# Vector 152 Occ=0.000000D+00 E= 8.764707D+00
# MO Center= 6.2D-01, -2.3D-01, 2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.475068 3 C s 39 4.845050 2 C s
# 68 4.036272 3 C s 35 3.823183 2 C s
# 10 -2.771191 1 C s 76 -2.443035 3 C dxx
# 79 -2.454085 3 C dyy 81 -2.449540 3 C dzz
# 50 -1.959941 2 C dyy 52 -1.960469 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.826959D+00
# MO Center= -1.1D+00, 2.9D-01, -2.9D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.820367 1 C s 6 6.425719 1 C s
# 18 -3.092065 1 C dxx 21 -3.098214 1 C dyy
# 23 -3.097423 1 C dzz 29 -2.442463 1 C dzz
# 24 -2.415177 1 C dxx 27 -2.415908 1 C dyy
# 35 1.801147 2 C s 2 -1.757471 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.859850D+00
# MO Center= 5.9D-01, -8.3D-02, 9.2D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.012664 2 C s 68 -5.367577 3 C s
# 35 4.561635 2 C s 64 -3.845147 3 C s
# 50 -2.426390 2 C dyy 47 -2.411592 2 C dxx
# 52 -2.417876 2 C dzz 56 -2.202772 2 C dyy
# 53 -2.163915 2 C dxx 58 -2.117567 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.475089D+01
# MO Center= 8.8D-01, -5.0D-01, 5.9D-01, r^2= 9.2D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.853619 3 C s 64 5.782746 3 C s
# 60 -4.178900 3 C s 39 2.636208 2 C s
# 81 -2.549240 3 C dzz 76 -2.519325 3 C dxx
# 79 -2.531773 3 C dyy 87 -2.429062 3 C dzz
# 59 2.367490 3 C s 72 -2.333751 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509550D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.143610 1 C s 6 5.648053 1 C s
# 2 -4.317867 1 C s 24 -2.672622 1 C dxx
# 18 -2.642967 1 C dxx 21 -2.626949 1 C dyy
# 23 -2.623628 1 C dzz 29 -2.566504 1 C dzz
# 27 -2.525754 1 C dyy 1 2.432079 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.542868D+01
# MO Center= 3.1D-01, 2.0D-01, -2.4D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.882706 2 C s 35 4.691445 2 C s
# 31 -4.154334 2 C s 68 -4.135098 3 C s
# 10 -4.048606 1 C s 53 -2.948868 2 C dxx
# 56 -2.921904 2 C dyy 58 -2.826959 2 C dzz
# 50 -2.544543 2 C dyy 52 -2.543619 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.995 0.995 1.000 0.994 0.984 0.987 0.996 0.994 0.997 0.987
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.987 0.989 0.968 0.997 0.956 0.959 0.994 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.868 0.887 0.988 0.988 0.945 0.961 0.953 0.975 0.992
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.960 0.994 0.936 0.951 0.996 0.987 0.996 0.996 0.991 0.995
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.996 0.989 0.986 0.999 0.912 0.911 0.993 0.950 0.634
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.853 0.979 0.656 0.698 0.673 0.861 0.889 0.957 0.982 0.975
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.995 0.999 0.995 0.995 0.994 0.995 0.991 0.989 0.995 0.994
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.994 0.996 0.998 0.989 0.975 0.968 0.980 0.974 0.978 0.991
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.995 0.994 0.991 0.991 0.998 0.998 0.997 0.771 0.768 0.985
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.987 0.941 0.942 0.999 0.990 0.994 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 105 106 107 108 109 110
# overlap 0.998 0.931 0.892 0.975 0.786 0.788 0.958 0.999 0.997 0.995
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.967 0.966 0.984 0.958 0.931 0.860 0.900 0.939 0.925 0.996
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 124 125 126 127 128 129 130
# overlap 0.997 0.994 0.999 0.768 0.766 0.996 0.998 0.994 0.995 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 135 136 137 138 139 140
# overlap 0.936 0.932 0.984 0.765 0.766 0.995 0.996 0.999 0.986 0.985
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.997 0.998 1.000 0.999 1.000 1.000 1.000 0.999 0.996
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.996 0.988 0.995 0.985 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7538 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.03878922 y = -0.00691927 z = 0.02200101
#
# moments of inertia (a.u.)
# ------------------
# 95.315291625836 43.075260886595 -49.694717031184
# 43.075260886595 200.021706072127 34.957507699278
# -49.694717031184 34.957507699278 192.902451714665
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.007869 -0.880631 0.801760 0.071003
# 1 0 1 0 0.046042 0.508394 -0.468777 0.006425
# 1 0 0 1 -0.140691 -0.742869 0.503541 0.098636
#
# 2 2 0 0 -15.905930 -58.239868 -54.197618 96.531556
# 2 1 1 0 0.357945 13.884755 11.700059 -25.226868
# 2 1 0 1 0.090071 -15.872944 -14.033342 29.996357
# 2 0 2 0 -15.638808 -25.367314 -22.994320 32.722826
# 2 0 1 1 -0.156789 11.341733 10.354099 -21.852622
# 2 0 0 2 -16.377987 -28.330260 -23.884549 35.836821
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.220541 0.570446 -0.572105 -0.001368 -0.000095 -0.000374
# 2 C 0.680464 0.510663 -0.632040 0.001481 0.000348 -0.000258
# 3 C 1.808595 -1.132239 1.346566 -0.000362 0.001942 0.000974
# 4 H 0.907710 -2.894613 1.866067 0.000285 -0.000878 -0.000186
# 5 H 3.709257 -0.821930 2.021161 -0.000426 -0.000613 -0.000318
# 6 H -2.968249 1.789495 -2.053306 0.000299 -0.000226 0.000441
# 7 H -2.903355 1.271335 1.241905 0.000045 -0.000034 0.000284
# 8 H -3.002782 -1.317040 -0.851480 -0.000110 -0.000017 -0.000101
# 9 H 1.434003 2.426252 -0.464185 0.000210 -0.000383 -0.000164
# 10 H 1.283308 -0.140289 -2.516053 -0.000054 -0.000043 -0.000299
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.04 | 16.03 |
# ----------------------------------------
# | WALL | 0.04 | 16.03 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -118.51656585 -1.4D-04 0.00113 0.00028 0.01308 0.03350 327.0 7 -118.51662617 -2.0D-06 0.00024 0.00005 0.00213 0.00485 799.4
# 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 1.53310 -0.00003
# 2 Stretch 1 6 1.09033 -0.00010
# 3 Stretch 1 7 1.09033 -0.00007
# 4 Stretch 1 8 1.09124 -0.00003
# 5 Stretch 2 3 1.48643 0.00000
# 6 Stretch 2 9 1.09366 0.00003
# 7 Stretch 2 10 1.10160 0.00001
# 8 Stretch 3 4 1.08162 0.00005
# 9 Stretch 3 5 1.07992 -0.00024
# 10 Bend 1 2 3 113.77867 -0.00001
# 11 Bend 1 2 9 110.01913 0.00002
# 12 Bend 1 2 10 108.32970 0.00001
# 13 Bend 2 1 6 111.16480 0.00000
# 14 Bend 2 1 7 111.03040 0.00001
# 15 Bend 2 1 8 110.89437 -0.00004
# 16 Bend 2 3 4 120.59021 0.00001
# 17 Bend 2 3 5 121.26074 0.00001
# 18 Bend 3 2 9 109.81964 0.00000
# 19 Bend 3 2 10 109.61746 -0.00001
# 20 Bend 4 3 5 117.71950 -0.00001
# 21 Bend 6 1 7 108.06701 -0.00001
# 22 Bend 6 1 8 107.79359 0.00001
# 23 Bend 7 1 8 107.74432 0.00002
# 24 Bend 9 2 10 104.88626 -0.00000
# 25 Torsion 1 2 3 4 33.70492 0.00000
# 26 Torsion 1 2 3 5 -153.98838 0.00005
# 27 Torsion 3 2 1 6 -178.93051 -0.00001
# 28 Torsion 3 2 1 7 60.72819 -0.00001
# 29 Torsion 3 2 1 8 -59.02570 -0.00002
# 30 Torsion 4 3 2 9 157.51518 0.00002
# 31 Torsion 4 3 2 10 -87.75347 0.00001
# 32 Torsion 5 3 2 9 -30.17812 0.00007
# 33 Torsion 5 3 2 10 84.55323 0.00006
# 34 Torsion 6 1 2 9 57.36740 -0.00002
# 35 Torsion 6 1 2 10 -56.75844 -0.00003
# 36 Torsion 7 1 2 9 -62.97391 -0.00002
# 37 Torsion 7 1 2 10 -177.09975 -0.00003
# 38 Torsion 8 1 2 9 177.27221 -0.00003
# 39 Torsion 8 1 2 10 63.14637 -0.00004
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 798.4
# Time prior to 1st pass: 798.4
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231634
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.5166267542 -1.94D+02 4.26D-06 4.98D-07 809.2
# 3.52D-06 3.82D-07
# d= 0,ls=0.0,diis 2 -118.5166270620 -3.08D-07 1.83D-06 5.15D-08 820.0
# 1.43D-06 5.30D-08
#
#
# Total DFT energy = -118.516627062047
# One electron energy = -307.790699036559
# Coulomb energy = 132.263381500037
# Exchange-Corr. energy = -18.890466624747
# Nuclear repulsion energy = 75.901157099221
#
# Numeric. integr. density = 24.999992520819
#
# Total iterative time = 21.5s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017748D+01
# MO Center= 9.6D-01, -6.0D-01, 6.8D-01, r^2= 5.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.561745 3 C s 60 0.450559 3 C s
# 68 0.060499 3 C s 30 0.059548 2 C s
# 31 0.047740 2 C s 64 0.034643 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017608D+01
# MO Center= 3.7D-01, 2.6D-01, -3.3D-01, r^2= 5.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.562075 2 C s 31 0.450520 2 C s
# 39 0.071955 2 C s 59 -0.059583 3 C s
# 60 -0.047712 3 C s 35 0.028533 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016279D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565152 1 C s 2 0.453121 1 C s
# 10 0.063619 1 C s 6 0.032275 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.887770D-01
# MO Center= 9.4D-02, 6.9D-02, -9.8D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340542 2 C s 64 0.250418 3 C s
# 6 0.246650 1 C s 31 -0.126059 2 C s
# 39 0.109764 2 C s 68 0.092022 3 C s
# 2 -0.090475 1 C s 60 -0.088934 3 C s
# 30 -0.084637 2 C s 10 0.084096 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.801042D-01
# MO Center= -1.8D-01, -9.2D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.333783 1 C s 64 -0.334047 3 C s
# 68 -0.139790 3 C s 10 0.138905 1 C s
# 2 -0.121512 1 C s 60 0.117207 3 C s
# 36 -0.091171 2 C px 109 0.084160 6 H s
# 1 -0.081068 1 C s 59 0.077909 3 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.872282D-01
# MO Center= 2.7D-01, -6.0D-02, 1.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.287709 2 C s 64 -0.241790 3 C s
# 6 -0.170927 1 C s 68 -0.121406 3 C s
# 39 0.113480 2 C s 149 0.105969 10 H s
# 139 0.104895 9 H s 31 -0.100553 2 C s
# 89 -0.098754 4 H s 138 0.087111 9 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.621356D-01
# MO Center= 2.6D-01, 3.5D-02, 5.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.169650 2 C py 139 0.139625 9 H s
# 65 0.135132 3 C px 8 0.134020 1 C py
# 99 0.125481 5 H s 33 0.120550 2 C py
# 61 0.098572 3 C px 4 0.096595 1 C py
# 138 0.096021 9 H s 66 0.093567 3 C py
#
# Vector 8 Occ=1.000000D+00 E=-4.454203D-01
# MO Center= -8.8D-02, 1.2D-01, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.185522 2 C pz 9 0.178115 1 C pz
# 65 -0.150324 3 C px 149 -0.140774 10 H s
# 109 -0.133441 6 H s 34 0.130350 2 C pz
# 5 0.127869 1 C pz 99 -0.113063 5 H s
# 61 -0.104562 3 C px 119 0.103342 7 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.128845D-01
# MO Center= -5.0D-02, -3.5D-01, 1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.172435 3 C py 89 -0.172986 4 H s
# 8 -0.149819 1 C py 129 0.149774 8 H s
# 88 -0.126552 4 H s 36 0.124735 2 C px
# 62 0.122924 3 C py 7 -0.111228 1 C px
# 67 -0.109207 3 C pz 4 -0.106462 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.668754D-01
# MO Center= -3.9D-01, 1.4D-01, -7.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.179164 2 C px 7 0.175927 1 C px
# 119 -0.158656 7 H s 8 -0.151443 1 C py
# 32 -0.120616 2 C px 3 0.119412 1 C px
# 67 0.117787 3 C pz 118 -0.116049 7 H s
# 40 -0.114846 2 C px 11 0.110494 1 C px
#
# Vector 11 Occ=1.000000D+00 E=-3.581477D-01
# MO Center= -3.9D-01, 2.1D-01, -2.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.188220 1 C pz 109 -0.188191 6 H s
# 38 -0.163352 2 C pz 5 0.135736 1 C pz
# 108 -0.133882 6 H s 13 0.132611 1 C pz
# 119 0.126249 7 H s 66 -0.124154 3 C py
# 34 -0.113884 2 C pz 149 0.111725 10 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.471671D-01
# MO Center= -3.5D-02, 1.3D-01, -8.2D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.188594 9 H s 7 -0.156119 1 C px
# 36 0.151605 2 C px 37 0.151608 2 C py
# 129 0.150335 8 H s 138 0.135240 9 H s
# 65 -0.111207 3 C px 8 -0.109677 1 C py
# 140 0.109503 9 H s 33 0.107925 2 C py
#
# Vector 13 Occ=1.000000D+00 E=-2.062811D-01
# MO Center= 8.7D-01, -4.9D-01, 5.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.313780 3 C pz 67 0.295052 3 C pz
# 70 0.228194 3 C py 66 0.209137 3 C py
# 63 0.193003 3 C pz 69 -0.183340 3 C px
# 65 -0.163774 3 C px 150 0.159243 10 H s
# 62 0.136787 3 C py 149 0.133397 10 H s
#
# Vector 14 Occ=0.000000D+00 E=-5.465695D-03
# MO Center= -1.1D-01, 2.5D-01, -4.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.373203 1 C s 43 1.278324 2 C s
# 151 -1.043691 10 H s 111 -0.926181 6 H s
# 101 -0.912413 5 H s 121 -0.821095 7 H s
# 72 0.769196 3 C s 131 -0.758622 8 H s
# 141 -0.745736 9 H s 44 0.504373 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.489925D-02
# MO Center= 1.4D-01, 1.9D-01, 2.2D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.383536 1 C s 43 -5.052177 2 C s
# 101 2.340962 5 H s 111 -1.560571 6 H s
# 131 -1.542960 8 H s 73 -1.246600 3 C px
# 151 1.041376 10 H s 121 -0.802017 7 H s
# 44 0.782580 2 C px 141 0.784658 9 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.648331D-02
# MO Center= 2.7D-01, -5.7D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.804338 2 C s 72 -3.036816 3 C s
# 91 2.164436 4 H s 14 -2.096338 1 C s
# 141 -1.671274 9 H s 111 -1.324399 6 H s
# 101 1.018148 5 H s 151 -0.912813 10 H s
# 131 0.728070 8 H s 121 0.664392 7 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.288789D-02
# MO Center= 8.5D-03, 2.8D-01, -4.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.132619 10 H s 43 -2.376120 2 C s
# 141 -2.043762 9 H s 121 -1.877335 7 H s
# 14 1.846675 1 C s 45 1.265224 2 C py
# 46 0.959915 2 C pz 131 0.797132 8 H s
# 72 0.747671 3 C s 101 -0.660088 5 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.418510D-02
# MO Center= -1.4D-01, 4.1D-01, -2.3D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.971005 2 C s 72 -5.854718 3 C s
# 14 -3.815697 1 C s 111 3.601508 6 H s
# 101 3.440767 5 H s 141 -2.814341 9 H s
# 74 -1.855852 3 C py 91 -1.844370 4 H s
# 46 1.256526 2 C pz 121 -1.075724 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.194226D-02
# MO Center= -3.4D-01, -4.1D-01, 3.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.950682 4 H s 101 -3.888510 5 H s
# 111 3.570668 6 H s 121 -3.068645 7 H s
# 73 2.884931 3 C px 72 -2.572700 3 C s
# 141 2.524037 9 H s 17 2.310563 1 C pz
# 151 -2.122997 10 H s 131 -1.914725 8 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.594426D-02
# MO Center= -8.4D-01, -3.2D-01, 4.7D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.444398 8 H s 121 -3.561353 7 H s
# 151 -2.895322 10 H s 141 2.788820 9 H s
# 16 1.630418 1 C py 46 -1.287412 2 C pz
# 45 -1.260203 2 C py 17 0.897983 1 C pz
# 91 -0.894022 4 H s 72 0.856906 3 C s
#
# Vector 21 Occ=0.000000D+00 E= 7.665616D-02
# MO Center= -5.1D-02, 1.2D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.596237 2 C s 72 -7.084169 3 C s
# 14 -4.638433 1 C s 46 3.351631 2 C pz
# 45 -3.045218 2 C py 44 -1.876408 2 C px
# 73 1.503886 3 C px 17 -1.459736 1 C pz
# 75 1.452232 3 C pz 16 1.428773 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 8.578668D-02
# MO Center= 3.4D-02, -2.6D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.296832 2 C s 14 -3.274207 1 C s
# 72 -2.274246 3 C s 15 -2.149731 1 C px
# 141 1.550263 9 H s 44 -1.524472 2 C px
# 73 1.163759 3 C px 91 1.055594 4 H s
# 121 -1.019999 7 H s 16 0.987390 1 C py
#
# Vector 23 Occ=0.000000D+00 E= 9.967851D-02
# MO Center= 2.4D-01, -3.9D-02, 4.6D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.881061 2 C s 14 -11.283462 1 C s
# 72 -8.845394 3 C s 15 -4.129308 1 C px
# 75 3.166280 3 C pz 141 2.726031 9 H s
# 44 -2.414423 2 C px 46 2.350904 2 C pz
# 45 -2.182159 2 C py 151 2.081313 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.074941D-01
# MO Center= 4.0D-01, 6.3D-01, -3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.279580 3 C s 46 -2.511221 2 C pz
# 44 -2.365997 2 C px 45 2.056745 2 C py
# 101 1.947304 5 H s 91 -1.911915 4 H s
# 111 -1.884203 6 H s 131 1.704809 8 H s
# 68 1.322905 3 C s 17 1.221549 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.227545D-01
# MO Center= -4.1D-01, 1.7D-01, -4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.054873 2 C s 14 5.701147 1 C s
# 131 -3.781600 8 H s 101 -2.915248 5 H s
# 111 -2.278290 6 H s 15 -2.122631 1 C px
# 16 -1.835823 1 C py 68 -1.578541 3 C s
# 73 1.547963 3 C px 10 -1.405101 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.271032D-01
# MO Center= -7.0D-02, 2.4D-01, 3.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.947347 2 C s 131 5.018353 8 H s
# 121 -4.773457 7 H s 16 4.621397 1 C py
# 72 -4.316876 3 C s 45 -4.179012 2 C py
# 75 3.388052 3 C pz 14 3.238115 1 C s
# 44 2.990097 2 C px 17 2.826303 1 C pz
#
# Vector 27 Occ=0.000000D+00 E= 1.321000D-01
# MO Center= -6.9D-02, -6.5D-01, 2.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.879436 1 C s 44 7.853667 2 C px
# 15 6.479960 1 C px 91 -5.590674 4 H s
# 74 -4.949193 3 C py 72 -3.706468 3 C s
# 131 3.560550 8 H s 121 3.290394 7 H s
# 75 3.247608 3 C pz 46 2.831360 2 C pz
#
# Vector 28 Occ=0.000000D+00 E= 1.344020D-01
# MO Center= 1.9D-01, -1.2D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.173578 2 C s 72 -13.323281 3 C s
# 14 -8.829953 1 C s 141 -4.080244 9 H s
# 151 -3.817972 10 H s 121 3.198656 7 H s
# 91 3.132272 4 H s 17 -2.210227 1 C pz
# 101 2.189037 5 H s 131 1.914611 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.391449D-01
# MO Center= 7.1D-02, 3.7D-01, -1.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 26.081293 1 C s 43 -13.002421 2 C s
# 72 -11.205290 3 C s 44 10.612310 2 C px
# 15 5.167708 1 C px 74 -4.124703 3 C py
# 111 -3.980637 6 H s 101 3.879355 5 H s
# 73 -3.552653 3 C px 17 -3.445675 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.461839D-01
# MO Center= 6.6D-02, -4.1D-02, -4.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.697879 1 C s 43 -11.999565 2 C s
# 151 5.833430 10 H s 141 -4.731655 9 H s
# 45 3.655649 2 C py 46 3.607914 2 C pz
# 44 3.416726 2 C px 15 2.801808 1 C px
# 91 2.252977 4 H s 121 -1.900711 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.558146D-01
# MO Center= 1.1D+00, -3.1D-01, 5.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.549986 1 C s 72 -7.804239 3 C s
# 101 -6.935428 5 H s 73 6.696768 3 C px
# 45 -5.538380 2 C py 91 5.016037 4 H s
# 141 4.406052 9 H s 43 -3.199053 2 C s
# 15 2.833770 1 C px 74 2.684726 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.671296D-01
# MO Center= -6.4D-01, 1.9D-01, -8.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.224250 2 C s 72 -30.805198 3 C s
# 111 7.731802 6 H s 46 5.834099 2 C pz
# 75 5.199912 3 C pz 14 -4.878423 1 C s
# 45 -4.648795 2 C py 73 4.422953 3 C px
# 74 -4.290150 3 C py 17 3.908417 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.722338D-01
# MO Center= 3.9D-01, -6.1D-01, 1.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.771135 1 C s 43 -15.498553 2 C s
# 101 -6.220309 5 H s 91 5.916089 4 H s
# 73 5.339572 3 C px 141 4.005562 9 H s
# 15 3.967144 1 C px 74 3.751099 3 C py
# 68 3.335584 3 C s 151 -3.030864 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.834623D-01
# MO Center= -4.6D-01, -1.4D-01, 1.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.035614 1 C s 43 -4.842030 2 C s
# 45 -3.964254 2 C py 151 -3.560649 10 H s
# 141 3.380904 9 H s 131 2.847577 8 H s
# 46 -2.776487 2 C pz 44 2.603076 2 C px
# 121 -2.543775 7 H s 90 -1.984366 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.947508D-01
# MO Center= -5.3D-01, 2.3D-01, 2.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.551666 3 C s 14 -5.678038 1 C s
# 43 -5.072969 2 C s 46 -4.637089 2 C pz
# 44 -4.130002 2 C px 74 3.840397 3 C py
# 15 -2.600105 1 C px 75 -2.600033 3 C pz
# 131 2.516093 8 H s 121 -2.400292 7 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.045822D-01
# MO Center= -4.4D-01, -3.5D-02, -3.1D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.387420 3 C s 43 -11.120817 2 C s
# 46 -3.385309 2 C pz 73 -3.018731 3 C px
# 121 2.527437 7 H s 17 -2.386802 1 C pz
# 75 -2.354268 3 C pz 130 2.358470 8 H s
# 45 2.335197 2 C py 150 -2.214221 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.411588D-01
# MO Center= -2.5D-01, -3.1D-03, -1.6D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.922397 2 C s 14 -21.900458 1 C s
# 72 -13.720235 3 C s 44 -6.689592 2 C px
# 73 6.129224 3 C px 15 -5.600013 1 C px
# 45 -4.575088 2 C py 101 -4.072859 5 H s
# 75 3.270046 3 C pz 150 -3.104092 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.595880D-01
# MO Center= 2.5D-01, 8.2D-02, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.582637 2 C s 14 -22.807889 1 C s
# 72 -12.186453 3 C s 74 -5.231512 3 C py
# 10 -5.149042 1 C s 73 -5.127224 3 C px
# 46 5.079298 2 C pz 101 4.752105 5 H s
# 140 -3.916061 9 H s 15 -3.872111 1 C px
#
# Vector 39 Occ=0.000000D+00 E= 2.782848D-01
# MO Center= -9.3D-02, 3.7D-02, -1.5D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.333024 1 C s 72 -10.884319 3 C s
# 39 -6.077467 2 C s 10 5.427864 1 C s
# 44 5.168419 2 C px 46 4.206351 2 C pz
# 74 -3.701045 3 C py 68 3.193449 3 C s
# 130 -3.146058 8 H s 75 2.999998 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.009145D-01
# MO Center= -1.5D-01, -8.8D-02, -3.8D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.753863 2 C s 72 -14.073823 3 C s
# 14 -10.181666 1 C s 10 -6.815471 1 C s
# 73 6.398663 3 C px 45 -4.747804 2 C py
# 75 4.126932 3 C pz 101 -3.824715 5 H s
# 111 3.664334 6 H s 39 3.272031 2 C s
#
# Vector 41 Occ=0.000000D+00 E= 3.275181D-01
# MO Center= 1.9D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.571758 2 C s 72 -23.094771 3 C s
# 39 6.738156 2 C s 150 -5.807447 10 H s
# 140 -5.614275 9 H s 68 -3.659007 3 C s
# 151 -3.601162 10 H s 75 3.442906 3 C pz
# 141 -3.337933 9 H s 120 -3.186629 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.046923D-01
# MO Center= -2.7D-01, 2.5D-01, -3.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.425023 2 C s 14 4.901719 1 C s
# 10 3.917493 1 C s 35 -2.603474 2 C s
# 44 2.000309 2 C px 6 -1.887509 1 C s
# 120 -1.681463 7 H s 130 -1.640309 8 H s
# 43 -1.582714 2 C s 58 -1.437825 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.165489D-01
# MO Center= 2.0D-01, -5.5D-02, 3.9D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.949543 2 C s 68 -7.783015 3 C s
# 72 -6.774919 3 C s 64 2.983750 3 C s
# 14 -2.908967 1 C s 46 2.457604 2 C pz
# 111 1.938698 6 H s 130 -1.931396 8 H s
# 82 1.678318 3 C dxx 45 -1.615410 2 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.242940D-01
# MO Center= -5.8D-01, 3.5D-01, -3.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.693332 3 C s 120 -2.401529 7 H s
# 68 -2.210609 3 C s 140 -2.102514 9 H s
# 141 -1.917494 9 H s 45 1.858827 2 C py
# 150 1.833230 10 H s 10 1.729558 1 C s
# 130 1.734269 8 H s 16 1.482277 1 C py
#
# Vector 45 Occ=0.000000D+00 E= 4.322782D-01
# MO Center= -1.6D-01, -5.6D-02, 1.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.852561 1 C s 91 3.925979 4 H s
# 72 3.842886 3 C s 74 3.692438 3 C py
# 43 -3.224555 2 C s 73 3.088504 3 C px
# 101 -3.096693 5 H s 110 -2.643945 6 H s
# 90 2.529557 4 H s 100 -2.264008 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.774116D-01
# MO Center= 1.1D-01, -1.6D-01, -4.4D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.106521 1 C s 72 6.622134 3 C s
# 39 -5.134142 2 C s 46 -3.452973 2 C pz
# 43 -3.261773 2 C s 45 -3.239668 2 C py
# 6 -2.621910 1 C s 141 2.320458 9 H s
# 151 -2.269124 10 H s 16 2.257277 1 C py
#
# Vector 47 Occ=0.000000D+00 E= 4.839401D-01
# MO Center= 4.5D-01, -2.8D-01, 7.3D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.634635 3 C s 68 -2.609751 3 C s
# 43 -2.503101 2 C s 100 -2.336171 5 H s
# 45 2.309151 2 C py 39 -2.118928 2 C s
# 101 -1.974233 5 H s 16 -1.963150 1 C py
# 91 -1.670280 4 H s 10 1.576568 1 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.058112D-01
# MO Center= 2.5D-01, -4.1D-01, 8.6D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.894146 1 C s 39 -9.660722 2 C s
# 68 7.726934 3 C s 14 -5.923806 1 C s
# 72 -4.984069 3 C s 43 4.123310 2 C s
# 6 -2.882746 1 C s 64 -2.875689 3 C s
# 35 2.852995 2 C s 150 2.603188 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.291557D-01
# MO Center= 1.0D-02, -5.9D-02, 1.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.134492 3 C s 14 8.826618 1 C s
# 43 -6.211314 2 C s 44 4.820292 2 C px
# 72 -3.600996 3 C s 39 -2.576350 2 C s
# 64 -2.497111 3 C s 40 -2.344601 2 C px
# 15 2.314482 1 C px 17 -2.266741 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 5.398238D-01
# MO Center= 2.8D-01, -3.7D-01, 4.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.407281 1 C s 14 -2.676602 1 C s
# 71 1.785867 3 C pz 41 -1.670957 2 C py
# 111 1.534570 6 H s 68 1.398609 3 C s
# 13 -1.330217 1 C pz 40 1.304198 2 C px
# 44 -1.265938 2 C px 75 -1.094707 3 C pz
#
# Vector 51 Occ=0.000000D+00 E= 5.466723D-01
# MO Center= -1.3D-01, 2.2D-01, 3.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.514719 1 C s 39 -7.101758 2 C s
# 72 5.948713 3 C s 68 -4.040001 3 C s
# 6 -3.212255 1 C s 73 -3.191566 3 C px
# 45 2.828079 2 C py 43 -2.665289 2 C s
# 91 -2.514277 4 H s 121 2.380374 7 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.587428D-01
# MO Center= 4.8D-01, 3.8D-01, -4.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.745194 2 C s 72 -6.661008 3 C s
# 39 6.216101 2 C s 68 2.868555 3 C s
# 131 -2.544068 8 H s 140 -2.052907 9 H s
# 35 -1.908528 2 C s 46 1.913756 2 C pz
# 150 -1.882060 10 H s 12 1.556269 1 C py
#
# Vector 53 Occ=0.000000D+00 E= 5.597209D-01
# MO Center= -4.3D-02, -1.3D-02, -1.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.110464 2 C s 14 -3.720073 1 C s
# 68 -3.569896 3 C s 10 -3.096952 1 C s
# 111 -2.152620 6 H s 140 -2.050186 9 H s
# 11 1.939847 1 C px 141 1.945575 9 H s
# 15 -1.845152 1 C px 91 -1.699009 4 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.670392D-01
# MO Center= -6.6D-01, 4.2D-01, -3.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.448801 2 C s 14 -4.070123 1 C s
# 10 -3.795370 1 C s 44 -3.116426 2 C px
# 110 2.943882 6 H s 12 -2.656096 1 C py
# 121 -2.155988 7 H s 15 -2.076343 1 C px
# 11 2.000484 1 C px 40 1.955183 2 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.802604D-01
# MO Center= -8.3D-01, -1.6D-01, -1.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.277858 1 C s 14 3.404144 1 C s
# 91 -2.962071 4 H s 130 -2.834080 8 H s
# 131 2.614524 8 H s 73 -2.479659 3 C px
# 13 -2.459464 1 C pz 44 2.358167 2 C px
# 43 -2.329758 2 C s 101 2.331172 5 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.842198D-01
# MO Center= -3.7D-01, 1.5D-01, -3.7D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.959381 2 C s 43 13.143898 2 C s
# 68 -7.257202 3 C s 72 -7.127874 3 C s
# 14 -5.116042 1 C s 35 -4.443818 2 C s
# 150 -3.561084 10 H s 140 -3.492055 9 H s
# 11 -3.079572 1 C px 56 -2.431433 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.881547D-01
# MO Center= 2.0D-02, 1.3D-01, -2.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.914415 2 C s 151 -2.463744 10 H s
# 42 2.273952 2 C pz 43 -2.011690 2 C s
# 11 -1.921348 1 C px 14 1.871754 1 C s
# 15 1.560155 1 C px 13 1.468841 1 C pz
# 46 -1.408866 2 C pz 40 -1.274389 2 C px
#
# Vector 58 Occ=0.000000D+00 E= 6.126531D-01
# MO Center= 8.5D-01, -5.0D-01, 6.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.552569 5 H s 73 -4.131505 3 C px
# 90 -3.846367 4 H s 10 -2.994402 1 C s
# 69 -2.913222 3 C px 14 -2.787138 1 C s
# 17 -2.475218 1 C pz 46 2.447788 2 C pz
# 45 2.307450 2 C py 74 -2.298382 3 C py
#
# Vector 59 Occ=0.000000D+00 E= 6.280697D-01
# MO Center= 5.6D-01, -3.2D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.942252 2 C s 14 -12.234332 1 C s
# 39 12.001647 2 C s 68 -7.354102 3 C s
# 10 -4.694308 1 C s 150 -3.271752 10 H s
# 71 2.896624 3 C pz 69 2.806589 3 C px
# 44 -2.640595 2 C px 41 -2.530075 2 C py
#
# Vector 60 Occ=0.000000D+00 E= 6.442477D-01
# MO Center= 2.2D-01, -1.2D-01, 1.3D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.612354 1 C s 43 -10.293512 2 C s
# 10 8.967288 1 C s 72 7.745568 3 C s
# 39 7.304133 2 C s 68 -7.338771 3 C s
# 40 4.180556 2 C px 70 -3.341547 3 C py
# 110 -3.040801 6 H s 130 -2.922073 8 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.891748D-01
# MO Center= -5.4D-01, 2.3D-01, -1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.480307 3 C s 14 -12.617129 1 C s
# 43 -12.340540 2 C s 10 5.361022 1 C s
# 68 -4.240005 3 C s 120 3.451861 7 H s
# 130 3.309234 8 H s 11 3.175222 1 C px
# 44 -3.037751 2 C px 75 -2.861605 3 C pz
#
# Vector 62 Occ=0.000000D+00 E= 7.319798D-01
# MO Center= 1.8D-02, 2.1D-01, -3.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.062958 2 C s 39 -15.180452 2 C s
# 72 -14.357569 3 C s 14 -14.283229 1 C s
# 10 9.656021 1 C s 35 4.332426 2 C s
# 68 3.853205 3 C s 40 3.752276 2 C px
# 15 -3.335761 1 C px 140 -3.167144 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.784764D-01
# MO Center= -6.7D-02, 5.5D-02, -2.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.728454 2 C s 39 -4.627787 2 C s
# 72 -3.630065 3 C s 14 -3.512700 1 C s
# 68 2.464666 3 C s 10 2.451347 1 C s
# 12 -1.934852 1 C py 41 1.655830 2 C py
# 69 1.642346 3 C px 99 -1.543592 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.871013D-01
# MO Center= -1.0D-01, 2.2D-01, 2.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.829632 2 C s 14 -6.034383 1 C s
# 39 -5.266887 2 C s 10 3.791457 1 C s
# 72 -2.534629 3 C s 42 -1.872711 2 C pz
# 13 1.768796 1 C pz 70 1.559576 3 C py
# 6 -1.348259 1 C s 69 1.333185 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.384957D-01
# MO Center= -5.1D-01, 4.2D-02, -3.9D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.893199 3 C s 72 -2.867009 3 C s
# 43 2.825289 2 C s 10 -1.840966 1 C s
# 42 -1.143074 2 C pz 40 -1.028308 2 C px
# 45 -0.969118 2 C py 150 -0.928408 10 H s
# 13 0.908671 1 C pz 69 0.696491 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.029365D-01
# MO Center= 2.1D-01, -3.4D-01, 3.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.617180 3 C s 43 -3.178876 2 C s
# 68 -2.838395 3 C s 10 2.717007 1 C s
# 70 1.827578 3 C py 69 1.746650 3 C px
# 89 1.745776 4 H s 41 -1.296304 2 C py
# 91 -1.253571 4 H s 73 -1.094846 3 C px
#
# Vector 67 Occ=0.000000D+00 E= 9.239094D-01
# MO Center= 3.7D-01, -4.5D-01, 4.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.795449 2 C s 69 2.674399 3 C px
# 40 -2.396694 2 C px 72 -2.129197 3 C s
# 10 -2.039980 1 C s 99 -1.932093 5 H s
# 101 1.688165 5 H s 73 -1.525590 3 C px
# 44 1.379548 2 C px 70 1.327254 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 9.349110D-01
# MO Center= 2.1D-01, -9.9D-02, 2.7D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.846690 2 C s 41 -1.516642 2 C py
# 43 -1.513139 2 C s 42 1.382227 2 C pz
# 71 1.375772 3 C pz 10 -0.981673 1 C s
# 13 -0.895602 1 C pz 68 -0.836201 3 C s
# 119 0.832066 7 H s 101 0.819481 5 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.676971D-01
# MO Center= 4.0D-01, -4.2D-01, 4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.188769 2 C s 39 2.658240 2 C s
# 72 -2.413550 3 C s 10 -1.810916 1 C s
# 40 -1.256048 2 C px 11 -1.220051 1 C px
# 44 1.149052 2 C px 74 -1.135412 3 C py
# 35 -1.045902 2 C s 109 -1.047445 6 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.008143D+00
# MO Center= -1.4D-02, -1.5D-01, 4.5D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.571956 2 C s 14 3.111258 1 C s
# 43 -2.313447 2 C s 12 1.878158 1 C py
# 41 -1.792064 2 C py 10 -1.529422 1 C s
# 129 1.427907 8 H s 56 -1.405270 2 C dyy
# 35 -1.360330 2 C s 139 1.280594 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.046852D+00
# MO Center= 4.5D-02, 1.6D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.400139 3 C s 39 -4.340396 2 C s
# 41 2.566690 2 C py 69 -1.923603 3 C px
# 71 -1.680232 3 C pz 73 1.673370 3 C px
# 13 -1.444485 1 C pz 43 1.444993 2 C s
# 64 -1.409550 3 C s 40 1.392050 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.070913D+00
# MO Center= 3.7D-01, -1.0D-01, 4.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.068066 2 C s 10 -4.418722 1 C s
# 68 -2.373943 3 C s 14 2.341838 1 C s
# 70 -1.600835 3 C py 6 1.575602 1 C s
# 41 1.451321 2 C py 35 -1.433400 2 C s
# 72 -1.427610 3 C s 140 -1.383215 9 H s
#
# Vector 73 Occ=0.000000D+00 E= 1.119797D+00
# MO Center= -4.7D-01, 1.3D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.537104 1 C s 43 -3.474282 2 C s
# 14 3.284148 1 C s 68 3.214143 3 C s
# 39 -2.924359 2 C s 6 -2.781607 1 C s
# 29 -2.347968 1 C dzz 40 -2.222674 2 C px
# 27 -2.093018 1 C dyy 41 1.604332 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 1.130396D+00
# MO Center= -5.4D-01, 2.0D-01, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.619702 2 C s 42 5.096453 2 C pz
# 68 -4.858965 3 C s 13 -3.980221 1 C pz
# 72 2.892995 3 C s 70 -2.149310 3 C py
# 119 1.950419 7 H s 12 -1.902398 1 C py
# 149 1.864424 10 H s 43 -1.714037 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.153786D+00
# MO Center= -2.2D-01, 2.0D-01, -1.4D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.616081 2 C s 43 -3.501748 2 C s
# 42 3.393958 2 C pz 72 3.202064 3 C s
# 12 2.743851 1 C py 41 -2.526872 2 C py
# 64 -2.192843 3 C s 45 2.123221 2 C py
# 82 -1.906508 3 C dxx 87 -1.264891 3 C dzz
#
# Vector 76 Occ=0.000000D+00 E= 1.168134D+00
# MO Center= -2.9D-01, 2.8D-01, -2.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.173822 3 C s 64 -2.435135 3 C s
# 82 -1.709375 3 C dxx 85 -1.506155 3 C dyy
# 87 -1.419761 3 C dzz 120 1.385630 7 H s
# 72 -1.118388 3 C s 14 -1.019117 1 C s
# 12 -0.957039 1 C py 26 -0.922398 1 C dxz
#
# Vector 77 Occ=0.000000D+00 E= 1.195561D+00
# MO Center= -7.2D-02, 1.8D-02, -1.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.675124 1 C s 41 -3.035404 2 C py
# 72 2.588865 3 C s 68 -2.434012 3 C s
# 43 -2.141074 2 C s 29 -1.798350 1 C dzz
# 11 1.693810 1 C px 139 1.513706 9 H s
# 6 -1.497363 1 C s 42 -1.492129 2 C pz
#
# Vector 78 Occ=0.000000D+00 E= 1.209087D+00
# MO Center= -2.3D-01, 8.8D-02, -1.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.877647 3 C s 10 -3.839758 1 C s
# 43 -3.470346 2 C s 64 -2.725392 3 C s
# 14 2.448383 1 C s 87 -1.884186 3 C dzz
# 6 1.862217 1 C s 41 -1.761100 2 C py
# 45 1.705744 2 C py 27 1.665492 1 C dyy
#
# Vector 79 Occ=0.000000D+00 E= 1.220423D+00
# MO Center= 1.1D-01, -3.9D-02, 9.0D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.536371 3 C s 43 -3.686289 2 C s
# 14 3.577459 1 C s 71 -2.588718 3 C pz
# 39 -2.406219 2 C s 41 1.962946 2 C py
# 149 1.964107 10 H s 10 -1.691834 1 C s
# 64 -1.641318 3 C s 85 -1.624279 3 C dyy
#
# Vector 80 Occ=0.000000D+00 E= 1.254228D+00
# MO Center= -3.9D-01, -5.6D-02, 1.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.041115 1 C s 39 -4.601037 2 C s
# 11 4.066907 1 C px 43 -3.794694 2 C s
# 68 2.933234 3 C s 6 -2.836185 1 C s
# 27 -2.555556 1 C dyy 72 2.373759 3 C s
# 29 -2.232059 1 C dzz 71 -1.776805 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.282626D+00
# MO Center= 2.6D-01, -4.7D-03, 8.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.768035 1 C s 40 3.684769 2 C px
# 43 -3.221312 2 C s 14 2.129843 1 C s
# 11 2.003863 1 C px 90 -1.858810 4 H s
# 24 1.752468 1 C dxx 73 -1.552565 3 C px
# 39 -1.525833 2 C s 72 1.496123 3 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.304545D+00
# MO Center= -3.1D-01, -3.8D-04, -1.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.241214 3 C s 39 -9.203668 2 C s
# 72 -5.483011 3 C s 10 -3.675139 1 C s
# 69 -2.747543 3 C px 71 -2.734568 3 C pz
# 41 2.546349 2 C py 42 -2.387960 2 C pz
# 13 -2.242062 1 C pz 14 2.229194 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.339958D+00
# MO Center= -2.1D-01, 2.7D-01, -3.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.016798 2 C px 39 -2.563833 2 C s
# 10 2.195936 1 C s 44 -1.619390 2 C px
# 58 1.620028 2 C dzz 54 1.458761 2 C dxy
# 85 -1.444708 3 C dyy 24 1.385591 1 C dxx
# 120 -1.297405 7 H s 150 1.258507 10 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.358218D+00
# MO Center= 2.8D-01, 1.4D-01, -1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.587572 2 C s 43 -4.542824 2 C s
# 35 -3.372912 2 C s 40 -2.642345 2 C px
# 56 -2.602072 2 C dyy 53 -2.148488 2 C dxx
# 58 -1.826625 2 C dzz 57 -1.812087 2 C dyz
# 109 1.717611 6 H s 14 1.608974 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.386238D+00
# MO Center= -3.4D-01, 2.0D-01, -5.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.500313 2 C s 99 2.401849 5 H s
# 82 -2.232956 3 C dxx 41 -2.124870 2 C py
# 14 -1.896534 1 C s 11 -1.834569 1 C px
# 64 -1.661093 3 C s 150 -1.607197 10 H s
# 110 1.567179 6 H s 12 -1.376056 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 1.408217D+00
# MO Center= 5.2D-02, -1.6D-01, 2.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.891777 3 C s 10 3.366899 1 C s
# 64 -3.060587 3 C s 87 -2.676200 3 C dzz
# 109 2.384442 6 H s 82 -2.216867 3 C dxx
# 29 -2.142391 1 C dzz 85 -2.083801 3 C dyy
# 39 -1.991113 2 C s 72 -1.925749 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.419309D+00
# MO Center= 3.0D-01, 2.2D-01, 3.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.362576 2 C s 43 3.677620 2 C s
# 72 -2.628965 3 C s 11 -2.455520 1 C px
# 140 -2.440148 9 H s 41 2.372959 2 C py
# 100 1.972682 5 H s 24 -1.858204 1 C dxx
# 58 -1.812006 2 C dzz 69 -1.741788 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.454372D+00
# MO Center= 2.6D-01, -1.5D-01, 1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.763282 1 C s 43 -5.573869 2 C s
# 39 -5.284954 2 C s 6 -3.537714 1 C s
# 29 -3.500521 1 C dzz 119 3.206596 7 H s
# 72 2.997474 3 C s 89 -2.163444 4 H s
# 24 -2.087734 1 C dxx 100 1.911270 5 H s
#
# Vector 89 Occ=0.000000D+00 E= 1.457288D+00
# MO Center= -6.4D-01, 2.6D-01, 1.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.150746 2 C s 43 3.248208 2 C s
# 119 2.917931 7 H s 14 -2.801782 1 C s
# 13 -2.461697 1 C pz 120 2.051182 7 H s
# 27 2.034659 1 C dyy 129 -1.950857 8 H s
# 109 -1.873198 6 H s 149 -1.829293 10 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.465582D+00
# MO Center= 8.4D-02, 1.5D-01, -2.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.820500 2 C s 10 -6.541107 1 C s
# 43 3.938773 2 C s 68 -3.305610 3 C s
# 58 -2.701061 2 C dzz 35 -2.451723 2 C s
# 83 -2.238741 3 C dxy 57 2.118429 2 C dyz
# 110 1.992253 6 H s 72 -1.974463 3 C s
#
# Vector 91 Occ=0.000000D+00 E= 1.476749D+00
# MO Center= -2.2D-01, -3.8D-02, 1.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.886970 2 C s 10 -4.726656 1 C s
# 72 -3.915670 3 C s 129 -2.525482 8 H s
# 27 2.386873 1 C dyy 89 -2.391829 4 H s
# 28 2.177165 1 C dyz 6 1.973632 1 C s
# 90 -1.962054 4 H s 12 -1.752589 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.505207D+00
# MO Center= 4.3D-01, -4.0D-01, 4.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.885776 2 C s 10 7.767565 1 C s
# 68 7.421956 3 C s 6 -4.067598 1 C s
# 27 -3.652371 1 C dyy 56 3.636104 2 C dyy
# 35 3.477341 2 C s 129 3.415593 8 H s
# 24 -2.580509 1 C dxx 53 2.277866 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.521656D+00
# MO Center= 1.3D-01, 1.8D-01, -2.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.289724 2 C s 14 -8.808014 1 C s
# 68 -6.188492 3 C s 39 4.912487 2 C s
# 10 3.596509 1 C s 6 -3.229038 1 C s
# 40 2.847106 2 C px 140 -2.582746 9 H s
# 15 -2.404156 1 C px 150 -2.206927 10 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.554894D+00
# MO Center= 1.6D-01, 4.0D-02, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.817321 2 C s 72 -9.652088 3 C s
# 10 6.979040 1 C s 39 -6.262601 2 C s
# 68 6.176348 3 C s 35 5.248828 2 C s
# 58 4.329537 2 C dzz 149 -4.344429 10 H s
# 53 3.470476 2 C dxx 85 -3.464393 3 C dyy
#
# Vector 95 Occ=0.000000D+00 E= 1.569111D+00
# MO Center= -3.0D-01, 1.4D-01, -6.1D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.999160 1 C s 68 -5.534789 3 C s
# 72 3.315682 3 C s 14 3.188719 1 C s
# 39 -2.606606 2 C s 43 -2.596023 2 C s
# 25 -1.976093 1 C dxy 110 -1.931678 6 H s
# 119 -1.909160 7 H s 54 -1.879628 2 C dxy
#
# Vector 96 Occ=0.000000D+00 E= 1.596795D+00
# MO Center= -4.9D-01, 3.6D-02, -2.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.694058 1 C s 139 -3.813691 9 H s
# 54 3.430222 2 C dxy 25 3.297130 1 C dxy
# 39 -3.148983 2 C s 43 2.777383 2 C s
# 56 2.639947 2 C dyy 35 2.376918 2 C s
# 27 -2.259246 1 C dyy 6 -2.213547 1 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.634074D+00
# MO Center= -4.8D-01, 1.8D-01, -2.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.233434 2 C s 14 9.277942 1 C s
# 35 -5.594617 2 C s 43 -4.635221 2 C s
# 6 4.395119 1 C s 56 -4.114057 2 C dyy
# 58 -4.096289 2 C dzz 53 -3.996572 2 C dxx
# 68 -3.956511 3 C s 109 -3.233606 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.700048D+00
# MO Center= -2.8D-03, -3.6D-01, 1.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.319959 2 C s 99 5.323223 5 H s
# 72 -5.085240 3 C s 82 -4.773507 3 C dxx
# 39 -4.365774 2 C s 68 4.204778 3 C s
# 64 -3.924208 3 C s 56 3.686404 2 C dyy
# 139 -3.458263 9 H s 35 3.232818 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.752067D+00
# MO Center= 2.2D-01, 1.4D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.171167 2 C s 55 -4.286092 2 C dxz
# 89 -4.119072 4 H s 72 -4.053571 3 C s
# 26 -3.436445 1 C dxz 68 3.340961 3 C s
# 83 2.956433 3 C dxy 42 -2.630011 2 C pz
# 6 2.459183 1 C s 85 2.468379 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.588745D+00
# MO Center= -7.5D-01, 2.1D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.689707 8 H s 119 2.489692 7 H s
# 139 -2.159936 9 H s 149 1.814280 10 H s
# 12 -1.759350 1 C py 41 1.702217 2 C py
# 13 -1.240820 1 C pz 16 1.198946 1 C py
# 42 1.083331 2 C pz 45 -1.017398 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.664878D+00
# MO Center= -4.5D-01, 3.0D-01, -1.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.094443 2 C s 72 -5.012406 3 C s
# 39 -4.113995 2 C s 109 -3.178681 6 H s
# 99 -2.394158 5 H s 14 -2.110130 1 C s
# 139 1.434110 9 H s 13 -1.390190 1 C pz
# 68 1.336674 3 C s 74 -1.321850 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.732243D+00
# MO Center= 6.2D-01, -5.1D-01, 4.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.338977 4 H s 72 2.880732 3 C s
# 99 2.625899 5 H s 64 -2.282722 3 C s
# 39 -2.230770 2 C s 10 1.464468 1 C s
# 82 -1.438669 3 C dxx 85 -1.296058 3 C dyy
# 43 -1.271986 2 C s 70 1.243661 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.757586D+00
# MO Center= 4.9D-01, -2.5D-01, 2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.656429 1 C s 43 -2.629094 2 C s
# 39 2.463505 2 C s 109 2.070030 6 H s
# 149 -2.059351 10 H s 10 -1.977172 1 C s
# 119 1.396495 7 H s 99 -1.039682 5 H s
# 71 0.859385 3 C pz 67 -0.827780 3 C pz
#
# Vector 104 Occ=0.000000D+00 E= 2.814447D+00
# MO Center= 4.3D-01, -2.9D-01, 3.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.381170 2 C s 89 -3.362490 4 H s
# 139 3.256979 9 H s 14 -3.221849 1 C s
# 129 -1.894556 8 H s 72 -1.829617 3 C s
# 99 1.810866 5 H s 109 -1.619866 6 H s
# 69 -1.596579 3 C px 73 1.493629 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.871456D+00
# MO Center= 2.3D-01, 4.6D-02, 7.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -1.975802 5 H s 14 1.898524 1 C s
# 109 1.881201 6 H s 139 1.793150 9 H s
# 149 -1.796176 10 H s 41 -1.733839 2 C py
# 43 -1.711936 2 C s 69 1.693991 3 C px
# 119 1.600130 7 H s 73 -1.295332 3 C px
#
# Vector 106 Occ=0.000000D+00 E= 2.879821D+00
# MO Center= 7.7D-02, 3.6D-01, -6.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.628424 10 H s 43 2.938497 2 C s
# 139 2.814041 9 H s 39 -2.726716 2 C s
# 119 -1.807975 7 H s 109 1.364666 6 H s
# 148 -1.189920 10 H s 13 1.156573 1 C pz
# 35 -1.152641 2 C s 99 -1.153688 5 H s
#
# Vector 107 Occ=0.000000D+00 E= 2.929064D+00
# MO Center= -9.5D-02, -1.1D-01, 2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.839216 1 C s 43 -4.053249 2 C s
# 99 3.519797 5 H s 119 3.044616 7 H s
# 129 3.044969 8 H s 64 -2.562490 3 C s
# 10 -1.937316 1 C s 35 1.919608 2 C s
# 53 1.759646 2 C dxx 6 -1.739525 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.004957D+00
# MO Center= -4.4D-02, -7.3D-02, 8.6D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.095173 8 H s 89 2.072904 4 H s
# 119 -1.601469 7 H s 10 1.432951 1 C s
# 64 -1.394782 3 C s 149 -1.210733 10 H s
# 6 1.193310 1 C s 99 1.146099 5 H s
# 86 1.108958 3 C dyz 109 -1.082887 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.093782D+00
# MO Center= 7.6D-02, 5.7D-02, -4.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.500037 2 C s 72 -2.414371 3 C s
# 109 -2.351802 6 H s 14 -1.785004 1 C s
# 89 -1.626987 4 H s 99 -1.573781 5 H s
# 86 -1.053448 3 C dyz 68 0.897001 3 C s
# 64 0.882891 3 C s 13 -0.876111 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.188692D+00
# MO Center= -6.1D-01, 1.3D-01, -3.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 1.869276 7 H s 13 -1.225137 1 C pz
# 39 -1.227616 2 C s 129 -1.180641 8 H s
# 109 -1.044595 6 H s 26 1.002953 1 C dxz
# 149 1.002597 10 H s 28 -0.885221 1 C dyz
# 41 0.888057 2 C py 72 -0.885400 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.217128D+00
# MO Center= -3.9D-01, -5.1D-02, -3.0D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.333963 3 C s 129 -1.294011 8 H s
# 43 -1.217395 2 C s 25 1.197061 1 C dxy
# 109 1.201201 6 H s 39 1.170953 2 C s
# 19 -0.913095 1 C dxy 10 -0.887781 1 C s
# 12 -0.869368 1 C py 119 0.839618 7 H s
#
# Vector 112 Occ=0.000000D+00 E= 3.244611D+00
# MO Center= 2.9D-01, 1.3D-03, -8.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.262878 4 H s 139 1.742527 9 H s
# 129 1.409440 8 H s 149 -1.021871 10 H s
# 10 -1.016440 1 C s 39 -1.013899 2 C s
# 70 0.899026 3 C py 42 -0.868626 2 C pz
# 41 -0.839585 2 C py 83 -0.820999 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.289630D+00
# MO Center= 5.1D-01, -2.1D-01, 2.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.710176 1 C s 43 -1.394071 2 C s
# 84 1.390814 3 C dxz 39 -1.351110 2 C s
# 119 -1.295355 7 H s 14 1.274146 1 C s
# 149 -1.073885 10 H s 78 -0.984590 3 C dxz
# 40 0.823109 2 C px 53 0.749965 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.311080D+00
# MO Center= 6.0D-01, -4.4D-01, 3.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.975619 1 C s 68 -1.752022 3 C s
# 72 1.504027 3 C s 64 1.281032 3 C s
# 83 -1.137210 3 C dxy 6 -1.112108 1 C s
# 77 1.103254 3 C dxy 40 1.023237 2 C px
# 82 0.957826 3 C dxx 27 -0.887144 1 C dyy
#
# Vector 115 Occ=0.000000D+00 E= 3.374324D+00
# MO Center= 5.4D-01, -3.6D-01, 4.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.801737 1 C s 149 -1.561032 10 H s
# 42 -1.358992 2 C pz 41 -1.088661 2 C py
# 99 0.961541 5 H s 39 -0.926399 2 C s
# 129 -0.922749 8 H s 40 0.894883 2 C px
# 100 -0.766614 5 H s 79 -0.760904 3 C dyy
#
# Vector 116 Occ=0.000000D+00 E= 3.415736D+00
# MO Center= 3.0D-01, -2.4D-01, 3.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.301558 3 C s 39 -2.367064 2 C s
# 72 -2.374948 3 C s 10 -2.186320 1 C s
# 42 -2.139355 2 C pz 6 1.475436 1 C s
# 149 -1.358296 10 H s 43 1.257453 2 C s
# 27 1.165710 1 C dyy 69 -1.090432 3 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.453586D+00
# MO Center= -3.9D-01, 2.2D-01, -2.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.465914 2 C s 10 -5.265371 1 C s
# 11 -3.605338 1 C px 40 -3.384789 2 C px
# 53 1.738319 2 C dxx 7 -1.715864 1 C px
# 24 -1.654252 1 C dxx 36 -1.452162 2 C px
# 72 -1.340564 3 C s 44 1.277101 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.478598D+00
# MO Center= -2.9D-01, 2.6D-02, -9.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.789295 5 H s 10 -1.574634 1 C s
# 129 -1.483560 8 H s 89 1.326650 4 H s
# 25 1.270459 1 C dxy 83 -1.241572 3 C dxy
# 8 -1.232081 1 C py 149 -1.172339 10 H s
# 64 -1.145762 3 C s 65 -1.146500 3 C px
#
# Vector 119 Occ=0.000000D+00 E= 3.491778D+00
# MO Center= 1.2D-01, -1.8D-01, 2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.889624 3 C s 39 -2.362624 2 C s
# 41 2.132201 2 C py 129 -1.769196 8 H s
# 66 1.475649 3 C py 71 -1.351655 3 C pz
# 6 1.328942 1 C s 27 1.330551 1 C dyy
# 38 -1.232238 2 C pz 109 -1.216732 6 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.543783D+00
# MO Center= -6.4D-01, 2.2D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.043468 3 C s 43 -2.578534 2 C s
# 42 1.771889 2 C pz 13 -1.579161 1 C pz
# 139 1.557536 9 H s 26 -1.527329 1 C dxz
# 99 1.498094 5 H s 28 -1.271715 1 C dyz
# 37 -1.275307 2 C py 41 -1.247107 2 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.561497D+00
# MO Center= -6.3D-01, 2.6D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.613367 7 H s 9 -2.223097 1 C pz
# 129 -1.919899 8 H s 8 -1.667037 1 C py
# 72 1.595928 3 C s 13 -1.583618 1 C pz
# 57 -1.438515 2 C dyz 127 -1.191342 7 H pz
# 41 -1.003366 2 C py 89 0.995432 4 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.576253D+00
# MO Center= 1.2D-02, 1.2D-01, -2.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.820190 9 H s 41 -2.503277 2 C py
# 37 -2.068443 2 C py 149 -1.974267 10 H s
# 89 1.416643 4 H s 72 1.259096 3 C s
# 129 1.190902 8 H s 12 1.173299 1 C py
# 69 1.170943 3 C px 38 -1.080723 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 3.632302D+00
# MO Center= -1.7D-01, 2.5D-01, -2.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.620387 2 C dxy 109 -2.543103 6 H s
# 28 -1.939401 1 C dyz 9 -1.669374 1 C pz
# 149 -1.462795 10 H s 25 1.360897 1 C dxy
# 58 1.316603 2 C dzz 35 1.244170 2 C s
# 6 1.197250 1 C s 48 -1.191010 2 C dxy
#
# Vector 124 Occ=0.000000D+00 E= 3.647612D+00
# MO Center= 4.8D-02, 7.7D-02, -8.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.693285 2 C s 68 -2.332333 3 C s
# 129 -1.996544 8 H s 55 1.882735 2 C dxz
# 149 -1.876112 10 H s 54 -1.758023 2 C dxy
# 70 -1.598187 3 C py 58 1.553638 2 C dzz
# 43 1.535837 2 C s 40 1.501914 2 C px
#
# Vector 125 Occ=0.000000D+00 E= 3.650207D+00
# MO Center= -2.3D-02, 1.4D-01, -2.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -3.061700 9 H s 119 -2.933239 7 H s
# 6 2.872069 1 C s 56 2.480727 2 C dyy
# 29 2.346405 1 C dzz 35 2.220467 2 C s
# 40 2.141404 2 C px 14 -1.921790 1 C s
# 39 1.598942 2 C s 109 -1.556999 6 H s
#
# Vector 126 Occ=0.000000D+00 E= 3.671855D+00
# MO Center= -4.6D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.167856 6 H s 129 -2.781415 8 H s
# 28 2.268844 1 C dyz 8 -2.202963 1 C py
# 9 1.720701 1 C pz 25 1.722809 1 C dxy
# 12 -1.575810 1 C py 57 -1.423955 2 C dyz
# 26 -1.395202 1 C dxz 89 -1.228936 4 H s
#
# Vector 127 Occ=0.000000D+00 E= 3.765950D+00
# MO Center= -1.7D-01, -8.5D-03, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.596832 2 C s 99 -3.600531 5 H s
# 82 2.963920 3 C dxx 64 2.432751 3 C s
# 72 -2.400900 3 C s 57 1.916730 2 C dyz
# 119 1.673745 7 H s 89 -1.657101 4 H s
# 84 1.324482 3 C dxz 109 1.282660 6 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.799128D+00
# MO Center= 3.7D-01, 3.3D-02, 7.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.310882 4 H s 55 3.086987 2 C dxz
# 85 -2.340889 3 C dyy 83 -2.301182 3 C dxy
# 149 2.239920 10 H s 64 -1.945146 3 C s
# 84 1.551091 3 C dxz 66 1.367797 3 C py
# 109 1.318100 6 H s 35 -1.234529 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.825572D+00
# MO Center= -1.0D+00, 1.1D-01, -1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.170846 2 C s 99 -2.272357 5 H s
# 72 -2.167615 3 C s 82 1.641689 3 C dxx
# 64 1.291638 3 C s 14 -1.187237 1 C s
# 39 -1.088285 2 C s 65 1.013435 3 C px
# 84 0.987376 3 C dxz 57 0.856712 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.885614D+00
# MO Center= -2.6D-02, 2.0D-01, -3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.536631 2 C s 14 -5.363344 1 C s
# 72 -2.036988 3 C s 11 1.556792 1 C px
# 40 1.359474 2 C px 140 -1.341661 9 H s
# 7 1.306284 1 C px 15 -1.281450 1 C px
# 36 1.176287 2 C px 139 -1.137705 9 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.944211D+00
# MO Center= 2.7D-01, 8.5D-02, -4.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.208203 5 H s 139 -1.128641 9 H s
# 37 0.999828 2 C py 149 0.919854 10 H s
# 65 -0.782412 3 C px 39 0.760655 2 C s
# 26 0.709026 1 C dxz 82 -0.694694 3 C dxx
# 58 -0.674709 2 C dzz 55 0.633057 2 C dxz
#
# Vector 132 Occ=0.000000D+00 E= 3.948514D+00
# MO Center= 5.1D-01, -4.7D-01, 3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.513319 2 C s 72 -1.434703 3 C s
# 14 -0.983785 1 C s 139 -0.960748 9 H s
# 39 0.764055 2 C s 41 0.751636 2 C py
# 10 -0.671709 1 C s 84 -0.652920 3 C dxz
# 104 -0.635648 5 H pz 9 -0.628298 1 C pz
#
# Vector 133 Occ=0.000000D+00 E= 3.982865D+00
# MO Center= 6.7D-01, -3.6D-01, 3.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.403262 2 C s 103 -0.636217 5 H py
# 26 -0.630516 1 C dxz 139 -0.632067 9 H s
# 14 -0.625817 1 C s 94 -0.621690 4 H pz
# 97 0.578484 4 H pz 119 0.568643 7 H s
# 72 -0.565106 3 C s 106 0.554384 5 H py
#
# Vector 134 Occ=0.000000D+00 E= 3.990507D+00
# MO Center= 7.2D-01, -5.6D-01, 4.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.679504 1 C s 43 -0.922958 2 C s
# 39 -0.875858 2 C s 82 0.737716 3 C dxx
# 99 -0.711058 5 H s 94 0.642339 4 H pz
# 89 -0.625356 4 H s 78 0.615942 3 C dxz
# 57 0.611699 2 C dyz 107 0.541179 5 H pz
#
# Vector 135 Occ=0.000000D+00 E= 4.004627D+00
# MO Center= 6.3D-01, 4.6D-02, 1.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.832940 1 C s 39 1.711960 2 C s
# 43 -1.493657 2 C s 83 -1.135585 3 C dxy
# 89 1.132116 4 H s 85 -0.821634 3 C dyy
# 64 -0.802749 3 C s 99 0.757705 5 H s
# 44 0.679057 2 C px 35 -0.669816 2 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.053795D+00
# MO Center= -4.2D-01, 2.0D-01, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.104121 2 C dxz 43 -1.078334 2 C s
# 14 1.035607 1 C s 99 0.849940 5 H s
# 84 -0.793214 3 C dxz 109 -0.782956 6 H s
# 44 0.673089 2 C px 57 -0.631450 2 C dyz
# 112 -0.614730 6 H px 68 -0.608380 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.065134D+00
# MO Center= -5.5D-01, 2.4D-01, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.321362 1 C s 41 0.795860 2 C py
# 150 0.708212 10 H s 43 -0.701174 2 C s
# 140 -0.694436 9 H s 145 0.673815 9 H px
# 42 0.645077 2 C pz 45 0.630503 2 C py
# 54 -0.621708 2 C dxy 135 0.613313 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.115499D+00
# MO Center= 2.4D-01, -5.9D-02, 4.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.309587 2 C s 68 -2.128520 3 C s
# 35 -1.211530 2 C s 43 -1.143054 2 C s
# 70 -0.996417 3 C py 71 0.987440 3 C pz
# 72 0.853999 3 C s 42 0.806790 2 C pz
# 64 0.810240 3 C s 12 -0.771411 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.137461D+00
# MO Center= -8.0D-01, 1.5D-01, -2.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.045148 1 C s 28 -0.876158 1 C dyz
# 40 -0.869342 2 C px 72 -0.740582 3 C s
# 13 0.723204 1 C pz 70 0.700342 3 C py
# 11 -0.671901 1 C px 99 0.661600 5 H s
# 109 -0.650642 6 H s 137 -0.646830 8 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.145589D+00
# MO Center= -8.5D-01, 9.9D-02, -4.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -1.131329 1 C s 41 -1.069992 2 C py
# 13 1.040412 1 C pz 72 1.045464 3 C s
# 68 -0.928340 3 C s 39 0.727490 2 C s
# 11 0.687487 1 C px 116 -0.682648 6 H py
# 139 0.670624 9 H s 71 0.665482 3 C pz
#
# Vector 141 Occ=0.000000D+00 E= 4.176909D+00
# MO Center= 8.9D-02, 2.3D-01, -2.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.093597 2 C s 39 1.900887 2 C s
# 72 -1.814173 3 C s 42 -1.287533 2 C pz
# 14 1.196528 1 C s 10 -1.057414 1 C s
# 11 -0.927915 1 C px 89 0.921584 4 H s
# 109 -0.865885 6 H s 83 -0.846912 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.220104D+00
# MO Center= -4.4D-02, 1.2D-01, -1.7D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.470798 2 C s 10 -1.818910 1 C s
# 68 -1.718685 3 C s 41 -1.184342 2 C py
# 69 1.089862 3 C px 14 -0.940087 1 C s
# 35 -0.913550 2 C s 42 0.914718 2 C pz
# 40 -0.890514 2 C px 12 0.874163 1 C py
#
# Vector 143 Occ=0.000000D+00 E= 4.246222D+00
# MO Center= -7.8D-02, 2.6D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.263759 2 C s 68 -2.621687 3 C s
# 14 1.406168 1 C s 43 1.316054 2 C s
# 99 1.160480 5 H s 11 -1.040554 1 C px
# 42 1.014585 2 C pz 83 -0.910643 3 C dxy
# 89 0.894242 4 H s 41 -0.821168 2 C py
#
# Vector 144 Occ=0.000000D+00 E= 4.332729D+00
# MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.952184 1 C s 99 1.448069 5 H s
# 43 1.380755 2 C s 82 -1.304218 3 C dxx
# 14 1.259761 1 C s 129 -1.218199 8 H s
# 40 -1.196453 2 C px 119 -1.166538 7 H s
# 109 -1.116243 6 H s 7 -1.090455 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.538612D+00
# MO Center= 2.8D-01, -1.7D-01, 1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.436976 2 C s 72 -2.208657 3 C s
# 68 2.118308 3 C s 14 1.503304 1 C s
# 89 -1.394978 4 H s 99 -1.334149 5 H s
# 83 1.075612 3 C dxy 39 -1.040009 2 C s
# 150 -0.887391 10 H s 140 -0.823328 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.818855D+00
# MO Center= -7.9D-02, -4.4D-02, -1.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.341205 2 C s 14 -2.002107 1 C s
# 36 -1.567351 2 C px 7 -1.355171 1 C px
# 39 -1.127914 2 C s 24 -0.944138 1 C dxx
# 68 0.911939 3 C s 6 -0.879648 1 C s
# 53 0.821028 2 C dxx 40 -0.738967 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.935885D+00
# MO Center= 5.3D-01, -1.3D-01, -1.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.557737 2 C s 72 -2.241253 3 C s
# 14 -2.140507 1 C s 35 1.313339 2 C s
# 38 1.201253 2 C pz 64 -1.201826 3 C s
# 58 1.051495 2 C dzz 10 0.988167 1 C s
# 82 -0.968706 3 C dxx 56 0.939836 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.026335D+00
# MO Center= 1.1D+00, -7.6D-01, 8.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.096192 5 H s 65 1.057922 3 C px
# 90 -1.002229 4 H s 73 -0.853340 3 C px
# 102 0.856653 5 H px 66 0.782306 3 C py
# 78 0.758552 3 C dxz 93 0.736890 4 H py
# 89 0.697245 4 H s 79 -0.559748 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.058220D+00
# MO Center= -9.8D-02, 3.4D-01, -3.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.222225 2 C py 139 -1.160964 9 H s
# 149 0.962676 10 H s 8 0.927812 1 C py
# 129 0.818746 8 H s 143 0.787329 9 H py
# 54 0.714607 2 C dxy 140 0.660802 9 H s
# 45 -0.611683 2 C py 133 0.609666 8 H py
#
# Vector 150 Occ=0.000000D+00 E= 5.104898D+00
# MO Center= -1.3D+00, 5.9D-01, -2.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.113971 2 C s 72 -2.260396 3 C s
# 9 -1.467772 1 C pz 39 -1.127581 2 C s
# 22 -1.103304 1 C dyz 55 -1.036617 2 C dxz
# 20 0.959206 1 C dxz 109 -0.963910 6 H s
# 119 0.834759 7 H s 124 -0.790126 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 5.109176D+00
# MO Center= -6.0D-01, 1.7D-01, -3.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.494013 2 C s 8 1.178212 1 C py
# 72 -0.966961 3 C s 19 -0.813642 1 C dxy
# 54 0.731117 2 C dxy 133 0.729765 8 H py
# 109 -0.666593 6 H s 129 0.645577 8 H s
# 140 -0.614504 9 H s 143 -0.556131 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.744809D+00
# MO Center= 7.6D-01, -3.8D-01, 4.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.053699 3 C s 68 4.816514 3 C s
# 39 3.774217 2 C s 35 3.159119 2 C s
# 76 -2.742278 3 C dxx 79 -2.751329 3 C dyy
# 81 -2.744087 3 C dzz 10 -2.150024 1 C s
# 82 -1.971869 3 C dxx 87 -1.968964 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825183D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.035270 1 C s 6 6.487247 1 C s
# 18 -3.133042 1 C dxx 21 -3.144967 1 C dyy
# 23 -3.144034 1 C dzz 29 -2.498346 1 C dzz
# 24 -2.462230 1 C dxx 27 -2.470927 1 C dyy
# 2 -1.783536 1 C s 35 1.462058 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.850483D+00
# MO Center= 5.1D-01, 4.4D-02, -7.1D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.730528 2 C s 35 5.145855 2 C s
# 68 -4.695253 3 C s 64 -2.917261 3 C s
# 50 -2.723165 2 C dyy 47 -2.705296 2 C dxx
# 52 -2.716619 2 C dzz 56 -2.452999 2 C dyy
# 53 -2.410874 2 C dxx 58 -2.373469 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.473982D+01
# MO Center= 8.9D-01, -5.2D-01, 5.8D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.933335 3 C s 64 5.820380 3 C s
# 60 -4.204110 3 C s 81 -2.562098 3 C dzz
# 79 -2.547851 3 C dyy 76 -2.533972 3 C dxx
# 39 2.432225 2 C s 87 -2.436863 3 C dzz
# 59 2.382055 3 C s 72 -2.335979 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509794D+01
# MO Center= -1.0D+00, 2.7D-01, -2.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.180013 1 C s 6 5.657956 1 C s
# 2 -4.323012 1 C s 24 -2.672770 1 C dxx
# 18 -2.646393 1 C dxx 21 -2.630105 1 C dyy
# 23 -2.627044 1 C dzz 29 -2.566565 1 C dzz
# 27 -2.529371 1 C dyy 1 2.434846 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543401D+01
# MO Center= 3.0D-01, 2.0D-01, -2.5D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.922429 2 C s 35 4.716908 2 C s
# 31 -4.177697 2 C s 10 -4.065238 1 C s
# 68 -4.040664 3 C s 53 -2.971555 2 C dxx
# 56 -2.939425 2 C dyy 58 -2.848134 2 C dzz
# 50 -2.559202 2 C dyy 52 -2.559235 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017687D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565181 2 C s 31 0.452976 2 C s
# 39 0.071872 2 C s 35 0.029066 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016371D+01
# MO Center= 9.7D-01, -6.1D-01, 7.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565379 3 C s 60 0.453690 3 C s
# 68 0.054694 3 C s 64 0.031664 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016239D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565152 1 C s 2 0.453138 1 C s
# 10 0.063542 1 C s 6 0.032248 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.796405D-01
# MO Center= -5.2D-02, 1.5D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349833 2 C s 6 0.272834 1 C s
# 64 0.191144 3 C s 31 -0.128876 2 C s
# 39 0.117935 2 C s 2 -0.099979 1 C s
# 10 0.091630 1 C s 30 -0.086391 2 C s
# 68 0.077518 3 C s 60 -0.070797 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.633730D-01
# MO Center= -2.4D-01, -2.6D-02, 4.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.329117 1 C s 64 -0.292075 3 C s
# 10 0.146382 1 C s 68 -0.130889 3 C s
# 2 -0.120163 1 C s 35 -0.117123 2 C s
# 60 0.106441 3 C s 36 -0.095237 2 C px
# 109 0.087336 6 H s 1 -0.080108 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.726722D-01
# MO Center= 4.5D-01, -2.0D-01, 1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.278711 3 C s 35 0.265918 2 C s
# 68 -0.140496 3 C s 6 -0.131582 1 C s
# 89 -0.120448 4 H s 39 0.105963 2 C s
# 60 0.099435 3 C s 139 0.098458 9 H s
# 88 -0.097375 4 H s 149 0.095129 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.565494D-01
# MO Center= 1.9D-01, 7.0D-02, 3.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.171743 2 C py 99 0.147908 5 H s
# 8 0.144681 1 C py 139 0.134994 9 H s
# 65 0.130314 3 C px 33 0.121138 2 C py
# 4 0.104283 1 C py 61 0.100524 3 C px
# 89 -0.098180 4 H s 98 0.096743 5 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.383979D-01
# MO Center= -2.5D-01, 1.9D-01, -2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.196182 1 C pz 38 0.187186 2 C pz
# 5 0.141339 1 C pz 109 -0.138882 6 H s
# 34 0.128366 2 C pz 149 -0.128046 10 H s
# 119 0.123813 7 H s 99 -0.118696 5 H s
# 13 0.115713 1 C pz 65 -0.115665 3 C px
#
# Vector 9 Occ=1.000000D+00 E=-4.073137D-01
# MO Center= -9.2D-02, -3.7D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.198085 4 H s 66 -0.161373 3 C py
# 129 -0.156806 8 H s 8 0.153668 1 C py
# 36 -0.134294 2 C px 88 0.130047 4 H s
# 62 -0.121093 3 C py 7 0.118424 1 C px
# 128 -0.110656 8 H s 4 0.109607 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.604118D-01
# MO Center= -2.7D-01, 1.4D-01, -1.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.195145 2 C px 7 0.188577 1 C px
# 8 -0.143625 1 C py 119 -0.135270 7 H s
# 32 -0.130302 2 C px 3 0.128030 1 C px
# 40 -0.125257 2 C px 11 0.119820 1 C px
# 99 0.117278 5 H s 149 -0.112482 10 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.524841D-01
# MO Center= -2.9D-01, 1.8D-01, -2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.184277 2 C pz 9 0.172227 1 C pz
# 109 -0.171135 6 H s 66 -0.128464 3 C py
# 42 -0.126187 2 C pz 5 0.124535 1 C pz
# 34 -0.124230 2 C pz 13 0.122992 1 C pz
# 119 0.122128 7 H s 108 -0.120815 6 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.436866D-01
# MO Center= -2.9D-04, 1.3D-01, -7.7D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.185785 9 H s 37 0.151477 2 C py
# 129 0.141053 8 H s 7 -0.133660 1 C px
# 36 0.132381 2 C px 138 0.131594 9 H s
# 99 -0.120390 5 H s 140 0.109604 9 H s
# 89 0.108475 4 H s 33 0.107770 2 C py
#
# Vector 13 Occ=0.000000D+00 E=-6.174505D-02
# MO Center= 8.6D-01, -5.3D-01, 6.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.284883 3 C pz 14 0.279330 1 C s
# 75 -0.272489 3 C pz 150 -0.243217 10 H s
# 67 -0.230041 3 C pz 70 -0.221142 3 C py
# 74 -0.220083 3 C py 151 -0.171309 10 H s
# 69 0.169765 3 C px 66 -0.163333 3 C py
#
# Vector 14 Occ=0.000000D+00 E=-4.777111D-03
# MO Center= -1.1D-01, 2.5D-01, -5.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.397134 1 C s 43 1.080581 2 C s
# 151 -1.051255 10 H s 72 1.033518 3 C s
# 111 -0.975464 6 H s 101 -0.898623 5 H s
# 131 -0.805120 8 H s 141 -0.785878 9 H s
# 121 -0.777545 7 H s 44 0.480424 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.522575D-02
# MO Center= -3.8D-02, 1.7D-01, -5.3D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.941683 2 C s 14 5.609742 1 C s
# 101 2.021705 5 H s 131 -1.741267 8 H s
# 141 1.331519 9 H s 73 -1.253254 3 C px
# 111 -1.126384 6 H s 151 1.118038 10 H s
# 91 -0.947276 4 H s 121 -0.854663 7 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.730707D-02
# MO Center= 5.0D-01, -6.1D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.363758 2 C s 72 -3.260978 3 C s
# 91 2.057130 4 H s 111 -1.717438 6 H s
# 101 1.692650 5 H s 141 -1.389846 9 H s
# 14 -0.600782 1 C s 17 -0.553455 1 C pz
# 15 -0.547393 1 C px 151 -0.510120 10 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.394956D-02
# MO Center= -1.0D-01, 4.1D-01, -5.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.271364 10 H s 43 -2.909813 2 C s
# 14 2.373604 1 C s 141 -1.993515 9 H s
# 121 -1.982015 7 H s 45 1.244793 2 C py
# 46 0.927728 2 C pz 72 0.883227 3 C s
# 131 0.698410 8 H s 101 -0.596552 5 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.418797D-02
# MO Center= -8.9D-02, 4.0D-01, 1.9D-04, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.011580 2 C s 72 -5.772645 3 C s
# 14 -3.881288 1 C s 111 3.584550 6 H s
# 101 3.504188 5 H s 141 -2.892336 9 H s
# 91 -1.870185 4 H s 74 -1.860760 3 C py
# 46 1.251366 2 C pz 121 -1.052457 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.172092D-02
# MO Center= -3.4D-01, -4.8D-01, 3.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 5.036415 4 H s 101 -3.917293 5 H s
# 111 3.573820 6 H s 121 -2.962228 7 H s
# 73 2.909738 3 C px 72 -2.526812 3 C s
# 141 2.419617 9 H s 17 2.266833 1 C pz
# 131 -2.058313 8 H s 151 -2.037634 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.608558D-02
# MO Center= -8.4D-01, -2.8D-01, 8.1D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.363031 8 H s 121 -3.712399 7 H s
# 151 -2.951078 10 H s 141 2.780445 9 H s
# 16 1.573984 1 C py 46 -1.398256 2 C pz
# 45 -1.213570 2 C py 72 1.190561 3 C s
# 43 -0.976808 2 C s 17 0.954247 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.663521D-02
# MO Center= -6.9D-02, 1.2D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.767287 2 C s 72 -7.540416 3 C s
# 14 -4.451089 1 C s 46 3.448369 2 C pz
# 45 -3.097874 2 C py 44 -1.766531 2 C px
# 75 1.572170 3 C pz 73 1.537198 3 C px
# 17 -1.509682 1 C pz 16 1.405075 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.472973D-02
# MO Center= -5.8D-01, 4.0D-02, -7.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.129040 2 C s 14 -7.769022 1 C s
# 72 -6.366090 3 C s 15 -4.196087 1 C px
# 141 2.680930 9 H s 44 -2.525617 2 C px
# 45 -2.108124 2 C py 46 2.104908 2 C pz
# 73 1.965694 3 C px 101 -1.828683 5 H s
#
# Vector 23 Occ=0.000000D+00 E= 1.020503D-01
# MO Center= 5.5D-01, -2.0D-01, 1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.047972 2 C s 14 -8.534945 1 C s
# 72 -6.278952 3 C s 75 3.137945 3 C pz
# 15 -2.192149 1 C px 141 1.633771 9 H s
# 121 1.591525 7 H s 74 -1.578118 3 C py
# 46 1.455542 2 C pz 151 1.454207 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.080374D-01
# MO Center= 2.4D-01, 7.0D-01, -3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.073920 3 C s 46 -2.617284 2 C pz
# 44 -2.428777 2 C px 91 -2.058296 4 H s
# 111 -1.985752 6 H s 45 1.957979 2 C py
# 131 1.849209 8 H s 101 1.711843 5 H s
# 17 1.563520 1 C pz 121 -1.246012 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.233374D-01
# MO Center= -5.9D-01, 2.0D-01, -7.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.736211 2 C s 14 5.964664 1 C s
# 131 -4.428469 8 H s 101 -2.406183 5 H s
# 111 -2.357443 6 H s 16 -2.257492 1 C py
# 15 -2.016310 1 C px 17 -1.698727 1 C pz
# 68 -1.446378 3 C s 10 -1.430119 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.289130D-01
# MO Center= 5.5D-01, 8.5D-02, 1.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.160812 2 C s 72 -8.852470 3 C s
# 44 5.629095 2 C px 131 5.344755 8 H s
# 14 5.036520 1 C s 75 4.657387 3 C pz
# 45 -4.449758 2 C py 16 4.216961 1 C py
# 91 -2.903533 4 H s 121 -2.890241 7 H s
#
# Vector 27 Occ=0.000000D+00 E= 1.340536D-01
# MO Center= -3.1D-03, -5.3D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.871585 1 C s 44 7.302584 2 C px
# 15 6.440404 1 C px 43 -6.024167 2 C s
# 91 -4.870832 4 H s 74 -4.735265 3 C py
# 121 3.592434 7 H s 46 3.418873 2 C pz
# 72 -2.556294 3 C s 131 2.388651 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 1.361790D-01
# MO Center= -8.4D-02, -3.2D-01, 4.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.783315 2 C s 14 -14.447044 1 C s
# 72 -8.539615 3 C s 141 -4.325770 9 H s
# 91 3.901444 4 H s 121 3.647768 7 H s
# 151 -3.182939 10 H s 15 -2.095916 1 C px
# 17 -2.018424 1 C pz 101 2.026444 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.407112D-01
# MO Center= 3.2D-01, 4.2D-01, 1.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.595668 1 C s 43 -12.097876 2 C s
# 72 -10.890509 3 C s 44 10.228005 2 C px
# 15 4.777460 1 C px 101 4.739821 5 H s
# 111 -4.370770 6 H s 73 -4.094419 3 C px
# 17 -4.062865 1 C pz 74 -3.725293 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.470128D-01
# MO Center= 5.5D-02, 2.1D-02, -5.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.355141 1 C s 43 -11.865918 2 C s
# 151 6.048848 10 H s 141 -4.597088 9 H s
# 45 3.618607 2 C py 46 3.198525 2 C pz
# 44 2.637012 2 C px 91 2.370697 4 H s
# 121 -2.280196 7 H s 15 2.166088 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.617796D-01
# MO Center= 8.9D-01, -2.0D-01, 5.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.694796 1 C s 43 -10.249122 2 C s
# 101 -8.150221 5 H s 73 7.420243 3 C px
# 91 6.116687 4 H s 45 -6.041659 2 C py
# 72 -5.695341 3 C s 141 5.484662 9 H s
# 15 4.358812 1 C px 74 3.514165 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.680770D-01
# MO Center= -5.7D-01, 1.2D-01, -1.9D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.600920 2 C s 72 -31.603259 3 C s
# 111 7.626153 6 H s 46 5.627444 2 C pz
# 75 5.285698 3 C pz 45 -5.032357 2 C py
# 73 4.646345 3 C px 74 -4.075599 3 C py
# 17 3.894766 1 C pz 14 -3.730802 1 C s
#
# Vector 33 Occ=0.000000D+00 E= 1.775909D-01
# MO Center= 3.8D-01, -5.9D-01, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.350770 2 C s 14 -10.058323 1 C s
# 72 -5.436404 3 C s 91 -5.047147 4 H s
# 101 4.468546 5 H s 73 -3.782790 3 C px
# 74 -3.485034 3 C py 68 -3.075914 3 C s
# 100 2.516674 5 H s 15 -2.208916 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.861222D-01
# MO Center= -5.3D-01, -2.6D-01, 2.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.080347 2 C s 14 -5.772689 1 C s
# 151 3.892458 10 H s 141 -3.610041 9 H s
# 45 3.441702 2 C py 72 -3.227505 3 C s
# 121 3.178421 7 H s 131 -3.157812 8 H s
# 46 3.064699 2 C pz 68 -2.295458 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.954861D-01
# MO Center= -4.8D-01, 1.9D-01, 2.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.201946 3 C s 14 -6.527672 1 C s
# 43 -4.850004 2 C s 46 -4.569532 2 C pz
# 44 -4.367061 2 C px 74 3.816492 3 C py
# 15 -2.892965 1 C px 75 -2.810766 3 C pz
# 68 -2.361190 3 C s 45 2.348658 2 C py
#
# Vector 36 Occ=0.000000D+00 E= 2.091918D-01
# MO Center= -2.9D-01, -5.3D-02, -2.3D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.021537 3 C s 43 -13.925621 2 C s
# 46 -3.760640 2 C pz 73 -3.743617 3 C px
# 75 -2.606749 3 C pz 45 2.438506 2 C py
# 17 -2.396378 1 C pz 121 2.403128 7 H s
# 130 2.197748 8 H s 150 -2.103186 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.425486D-01
# MO Center= -2.5D-01, -3.8D-02, -1.8D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.045614 2 C s 14 -23.100946 1 C s
# 72 -12.848084 3 C s 44 -6.587875 2 C px
# 15 -5.788806 1 C px 73 5.526435 3 C px
# 45 -4.284170 2 C py 101 -3.728986 5 H s
# 150 -3.283306 10 H s 75 3.043667 3 C pz
#
# Vector 38 Occ=0.000000D+00 E= 2.617289D-01
# MO Center= 2.5D-01, 1.0D-01, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.565087 2 C s 14 -22.418201 1 C s
# 72 -11.880957 3 C s 10 -5.349731 1 C s
# 73 -5.157487 3 C px 74 -5.098612 3 C py
# 46 4.999529 2 C pz 101 4.794016 5 H s
# 39 3.968733 2 C s 140 -3.886509 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.840014D-01
# MO Center= -1.5D-01, 3.7D-02, 1.5D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.003003 1 C s 72 -10.812350 3 C s
# 39 -5.977105 2 C s 10 5.662499 1 C s
# 44 5.073505 2 C px 46 4.259520 2 C pz
# 74 -3.879846 3 C py 130 -3.259048 8 H s
# 68 3.120289 3 C s 75 2.875395 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.033530D-01
# MO Center= -5.3D-02, -1.0D-01, -2.2D-02, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.235549 2 C s 72 -15.046946 3 C s
# 14 -9.395012 1 C s 73 6.624937 3 C px
# 10 -6.401242 1 C s 45 -4.971143 2 C py
# 75 4.328478 3 C pz 101 -3.899741 5 H s
# 111 3.609919 6 H s 90 3.148611 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.298145D-01
# MO Center= 2.1D-01, 3.3D-01, -5.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.841490 2 C s 72 -21.978301 3 C s
# 39 7.295718 2 C s 150 -5.859766 10 H s
# 140 -5.559719 9 H s 68 -4.217363 3 C s
# 151 -3.569174 10 H s 141 -3.373009 9 H s
# 75 3.141080 3 C pz 120 -3.059262 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.063585D-01
# MO Center= -3.2D-01, 2.5D-01, -3.8D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.010786 2 C s 14 4.807318 1 C s
# 10 4.396113 1 C s 35 -2.485406 2 C s
# 6 -2.068232 1 C s 44 1.966570 2 C px
# 120 -1.837405 7 H s 130 -1.642287 8 H s
# 43 -1.620284 2 C s 58 -1.376219 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.188758D-01
# MO Center= 1.3D-01, -3.3D-02, -1.6D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.546257 2 C s 72 -7.291621 3 C s
# 68 -6.907049 3 C s 14 -2.866366 1 C s
# 64 2.680276 3 C s 46 2.308058 2 C pz
# 130 -2.064989 8 H s 45 -1.945421 2 C py
# 111 1.934691 6 H s 16 -1.694392 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.264352D-01
# MO Center= -5.3D-01, 3.8D-01, -3.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.134783 3 C s 120 2.410315 7 H s
# 141 2.016533 9 H s 140 1.988191 9 H s
# 150 -1.857475 10 H s 46 -1.733698 2 C pz
# 130 -1.631418 8 H s 45 -1.533894 2 C py
# 64 -1.453312 3 C s 43 -1.415874 2 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.334690D-01
# MO Center= -1.6D-01, -4.8D-02, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.619856 1 C s 72 3.972601 3 C s
# 91 3.874900 4 H s 74 3.668057 3 C py
# 43 -3.460514 2 C s 101 -3.064363 5 H s
# 73 3.033890 3 C px 110 -2.687832 6 H s
# 90 2.519402 4 H s 100 -2.273706 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.846503D-01
# MO Center= -4.7D-01, 2.6D-01, -2.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.781766 1 C s 39 -4.082969 2 C s
# 45 -3.916926 2 C py 16 2.996025 1 C py
# 46 -3.003321 2 C pz 6 -2.308246 1 C s
# 68 2.226105 3 C s 141 2.132744 9 H s
# 151 -2.092552 10 H s 140 2.009342 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.977839D-01
# MO Center= 9.0D-01, -6.3D-01, 9.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.268724 3 C s 10 6.189601 1 C s
# 39 -5.889653 2 C s 43 -2.758023 2 C s
# 100 -2.701152 5 H s 101 -2.436558 5 H s
# 68 -2.126720 3 C s 44 -1.873883 2 C px
# 14 -1.831669 1 C s 90 -1.824079 4 H s
#
# Vector 48 Occ=0.000000D+00 E= 5.153938D-01
# MO Center= 1.6D-01, -3.6D-01, 8.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.472013 1 C s 39 -9.519482 2 C s
# 68 7.410722 3 C s 14 -5.423218 1 C s
# 72 -4.805505 3 C s 43 3.574205 2 C s
# 6 -2.999719 1 C s 64 -2.905656 3 C s
# 35 2.863335 2 C s 150 2.718989 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.346732D-01
# MO Center= -3.4D-01, 1.3D-01, -5.8D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.353004 1 C s 68 6.914898 3 C s
# 43 -5.865194 2 C s 44 4.483794 2 C px
# 39 -4.079207 2 C s 17 -2.791178 1 C pz
# 73 -2.661757 3 C px 111 -2.339629 6 H s
# 101 2.299011 5 H s 141 -2.263532 9 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.508490D-01
# MO Center= -7.9D-02, 4.0D-01, 5.6D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.093699 1 C s 39 -6.287191 2 C s
# 72 5.823376 3 C s 43 -3.700120 2 C s
# 68 -3.713607 3 C s 6 -3.673722 1 C s
# 45 2.639069 2 C py 73 -2.428394 3 C px
# 141 -2.287800 9 H s 41 -2.221472 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.551979D-01
# MO Center= -1.7D-01, -2.9D-01, 7.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.617791 3 C s 72 -3.272590 3 C s
# 39 2.149667 2 C s 111 2.074799 6 H s
# 13 -1.944888 1 C pz 121 -1.791413 7 H s
# 91 1.721183 4 H s 42 -1.682787 2 C pz
# 17 1.630749 1 C pz 64 -1.625730 3 C s
#
# Vector 52 Occ=0.000000D+00 E= 5.618802D-01
# MO Center= 4.8D-01, 5.0D-01, -4.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.773570 2 C s 72 -6.685172 3 C s
# 39 6.377214 2 C s 68 3.085756 3 C s
# 131 -2.460348 8 H s 140 -2.295656 9 H s
# 10 2.133946 1 C s 46 2.112951 2 C pz
# 35 -1.963555 2 C s 150 -1.946483 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.653042D-01
# MO Center= -1.0D+00, 4.2D-01, -3.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.984539 1 C s 43 -4.920676 2 C s
# 44 3.194056 2 C px 11 -2.984810 1 C px
# 40 -2.906675 2 C px 12 2.752512 1 C py
# 15 2.689880 1 C px 68 2.587006 3 C s
# 111 2.414576 6 H s 110 -2.393158 6 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.767639D-01
# MO Center= -3.0D-01, 2.5D-02, -3.7D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.013979 2 C s 10 4.942952 1 C s
# 39 -3.696978 2 C s 91 -3.461147 4 H s
# 14 3.292470 1 C s 73 -3.158555 3 C px
# 72 2.988158 3 C s 110 -2.833545 6 H s
# 44 2.759541 2 C px 101 2.504581 5 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.857295D-01
# MO Center= -8.7D-01, 1.4D-01, -2.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.250361 2 C s 43 10.824420 2 C s
# 68 -7.555359 3 C s 72 -5.783257 3 C s
# 35 -4.092854 2 C s 11 -3.685254 1 C px
# 140 -3.574712 9 H s 14 -3.242101 1 C s
# 150 -2.749774 10 H s 130 -2.426284 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.939201D-01
# MO Center= 6.1D-01, -2.2D-01, -1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.119987 2 C s 14 -4.309688 1 C s
# 68 -2.834424 3 C s 42 -2.200182 2 C pz
# 72 -2.096252 3 C s 151 1.762745 10 H s
# 39 1.744278 2 C s 100 1.689437 5 H s
# 46 1.657776 2 C pz 150 -1.629306 10 H s
#
# Vector 57 Occ=0.000000D+00 E= 6.049041D-01
# MO Center= 5.6D-01, -4.5D-01, 4.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 121 2.353269 7 H s 39 2.158238 2 C s
# 14 -2.013482 1 C s 72 1.942207 3 C s
# 90 -1.590304 4 H s 69 -1.581929 3 C px
# 71 1.575325 3 C pz 10 -1.539224 1 C s
# 13 1.502281 1 C pz 17 -1.255148 1 C pz
#
# Vector 58 Occ=0.000000D+00 E= 6.188971D-01
# MO Center= 9.4D-01, -5.0D-01, 7.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.437052 5 H s 73 -4.007757 3 C px
# 90 -3.574945 4 H s 69 -2.702828 3 C px
# 46 2.582338 2 C pz 17 -2.121009 1 C pz
# 45 2.126369 2 C py 74 -2.121525 3 C py
# 101 1.984531 5 H s 41 1.850834 2 C py
#
# Vector 59 Occ=0.000000D+00 E= 6.377091D-01
# MO Center= 5.9D-01, -2.9D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.766991 2 C s 43 12.253403 2 C s
# 14 -11.190213 1 C s 68 -9.189725 3 C s
# 71 3.322489 3 C pz 150 -3.245327 10 H s
# 44 -2.895436 2 C px 72 2.806045 3 C s
# 15 -2.720873 1 C px 69 2.712619 3 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.528512D-01
# MO Center= 1.0D-01, -1.8D-01, 1.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.513545 1 C s 43 -12.845738 2 C s
# 10 8.153441 1 C s 72 6.752836 3 C s
# 39 6.055050 2 C s 68 -5.916792 3 C s
# 40 3.439770 2 C px 130 -3.352151 8 H s
# 120 -3.202636 7 H s 110 -3.133816 6 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.913438D-01
# MO Center= -4.5D-01, 2.1D-01, -1.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.691968 3 C s 43 -12.665167 2 C s
# 14 -11.745662 1 C s 10 6.263500 1 C s
# 68 -4.670707 3 C s 11 3.278495 1 C px
# 120 3.216089 7 H s 40 3.108599 2 C px
# 130 3.032280 8 H s 44 -2.945481 2 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.359037D-01
# MO Center= 6.3D-02, 1.8D-01, -3.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.721805 2 C s 39 -14.949292 2 C s
# 72 -14.603713 3 C s 14 -13.373303 1 C s
# 10 9.351816 1 C s 35 4.291244 2 C s
# 68 4.065719 3 C s 40 3.638267 2 C px
# 15 -3.182977 1 C px 140 -3.169236 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.823043D-01
# MO Center= -1.2D-01, 7.9D-02, -2.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.056897 2 C s 39 -4.137228 2 C s
# 72 -3.289299 3 C s 14 -2.901597 1 C s
# 68 2.289842 3 C s 10 2.237436 1 C s
# 12 -1.900022 1 C py 41 1.723123 2 C py
# 69 1.461315 3 C px 99 -1.390461 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.889307D-01
# MO Center= -5.8D-02, 1.8D-01, 2.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.477113 2 C s 14 -6.223590 1 C s
# 39 -5.736172 2 C s 10 4.121873 1 C s
# 72 -2.926600 3 C s 42 -1.813289 2 C pz
# 13 1.719572 1 C pz 70 1.554931 3 C py
# 6 -1.442634 1 C s 69 1.444205 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.456516D-01
# MO Center= -6.7D-01, 9.4D-02, -3.0D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.483324 3 C s 43 2.429793 2 C s
# 72 -2.324731 3 C s 10 -1.498561 1 C s
# 42 -1.161135 2 C pz 40 -0.953541 2 C px
# 13 0.917699 1 C pz 150 -0.902041 10 H s
# 45 -0.858340 2 C py 69 0.835153 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.112045D-01
# MO Center= 3.4D-01, -3.6D-01, 4.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.348249 3 C s 43 3.067757 2 C s
# 10 -2.748004 1 C s 68 2.468143 3 C s
# 70 -1.997023 3 C py 89 -1.773084 4 H s
# 69 -1.677524 3 C px 41 1.271058 2 C py
# 91 1.250777 4 H s 6 1.065631 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.295304D-01
# MO Center= 3.7D-01, -5.0D-01, 4.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.773086 3 C px 39 2.585606 2 C s
# 40 -2.333483 2 C px 72 -1.966619 3 C s
# 99 -1.905296 5 H s 10 -1.803502 1 C s
# 101 1.558654 5 H s 73 -1.405650 3 C px
# 70 1.346175 3 C py 44 1.267073 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.421534D-01
# MO Center= 1.7D-01, -5.0D-02, -3.4D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.550147 2 C s 41 -1.726439 2 C py
# 42 1.619113 2 C pz 43 -1.575546 2 C s
# 68 -1.513134 3 C s 71 1.466839 3 C pz
# 73 -1.094082 3 C px 101 1.093271 5 H s
# 10 -1.063645 1 C s 11 -0.912363 1 C px
#
# Vector 69 Occ=0.000000D+00 E= 9.759696D-01
# MO Center= 3.6D-01, -3.6D-01, 4.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.038919 2 C s 39 2.819823 2 C s
# 72 -2.281875 3 C s 10 -1.749776 1 C s
# 40 -1.362838 2 C px 11 -1.231502 1 C px
# 44 1.202158 2 C px 74 -1.148409 3 C py
# 35 -1.116065 2 C s 68 -1.104893 3 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.015923D+00
# MO Center= -5.9D-02, -1.3D-01, 1.9D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.642588 2 C s 14 2.714238 1 C s
# 43 -2.261409 2 C s 12 1.912730 1 C py
# 41 -1.767452 2 C py 56 -1.425436 2 C dyy
# 35 -1.402556 2 C s 10 -1.391307 1 C s
# 129 1.384810 8 H s 109 -1.235516 6 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.052177D+00
# MO Center= 3.7D-02, 1.7D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.962192 3 C s 39 4.606602 2 C s
# 41 -2.621089 2 C py 69 1.849348 3 C px
# 10 -1.707297 1 C s 71 1.673890 3 C pz
# 13 1.546427 1 C pz 73 -1.551540 3 C px
# 43 -1.401491 2 C s 40 -1.339675 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.079102D+00
# MO Center= 3.8D-01, -7.0D-02, -7.3D-03, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.908488 2 C s 10 -4.185805 1 C s
# 68 -2.259109 3 C s 14 2.076536 1 C s
# 41 1.766370 2 C py 70 -1.638635 3 C py
# 6 1.549075 1 C s 140 -1.493463 9 H s
# 35 -1.476141 2 C s 72 -1.385349 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.121856D+00
# MO Center= -4.8D-01, 1.2D-01, -2.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.651074 1 C s 43 -3.412492 2 C s
# 68 3.202251 3 C s 14 3.183713 1 C s
# 39 -2.909483 2 C s 6 -2.817020 1 C s
# 29 -2.359207 1 C dzz 40 -2.200969 2 C px
# 27 -2.164611 1 C dyy 109 1.476788 6 H s
#
# Vector 74 Occ=0.000000D+00 E= 1.134694D+00
# MO Center= -5.5D-01, 2.3D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.182492 2 C s 42 5.119938 2 C pz
# 13 -4.027919 1 C pz 68 -3.860684 3 C s
# 72 2.778352 3 C s 43 -2.039884 2 C s
# 70 -2.025822 3 C py 12 -1.859967 1 C py
# 119 1.831098 7 H s 149 1.797408 10 H s
#
# Vector 75 Occ=0.000000D+00 E= 1.156353D+00
# MO Center= -3.5D-01, 2.4D-01, -3.7D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.711250 2 C s 43 -3.270229 2 C s
# 72 3.220974 3 C s 42 3.158417 2 C pz
# 12 2.939650 1 C py 41 -2.412894 2 C py
# 45 2.080387 2 C py 64 -1.776866 3 C s
# 82 -1.588100 3 C dxx 35 -1.289041 2 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.174946D+00
# MO Center= -1.5D-01, 2.2D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.675891 3 C s 64 -2.473900 3 C s
# 82 -1.753446 3 C dxx 87 -1.515954 3 C dzz
# 85 -1.402391 3 C dyy 120 1.373442 7 H s
# 14 -1.255071 1 C s 41 -1.089513 2 C py
# 26 -1.032132 1 C dxz 44 -0.867021 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 1.204059D+00
# MO Center= -1.4D-01, 3.6D-02, -1.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.324683 1 C s 72 2.462862 3 C s
# 43 -2.328289 2 C s 41 -2.275345 2 C py
# 11 2.070675 1 C px 29 -1.993856 1 C dzz
# 68 -1.932259 3 C s 6 -1.705297 1 C s
# 64 1.493784 3 C s 85 1.477877 3 C dyy
#
# Vector 78 Occ=0.000000D+00 E= 1.215861D+00
# MO Center= -2.1D-01, 5.8D-02, -1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.587519 3 C s 43 -3.233514 2 C s
# 10 -3.103574 1 C s 41 -2.554558 2 C py
# 64 -2.406910 3 C s 39 2.014581 2 C s
# 45 1.930769 2 C py 14 1.855351 1 C s
# 87 -1.824321 3 C dzz 139 1.740126 9 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.225053D+00
# MO Center= 1.4D-01, -7.3D-02, 1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.046758 3 C s 43 -3.915963 2 C s
# 14 3.763714 1 C s 71 -2.630974 3 C pz
# 10 -2.445255 1 C s 64 -2.062481 3 C s
# 41 1.993211 2 C py 39 -1.962063 2 C s
# 85 -1.927671 3 C dyy 149 1.903962 10 H s
#
# Vector 80 Occ=0.000000D+00 E= 1.262005D+00
# MO Center= -3.6D-01, -6.0D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.285163 1 C s 39 -4.309210 2 C s
# 11 4.146471 1 C px 43 -4.000533 2 C s
# 6 -2.815042 1 C s 68 2.800216 3 C s
# 27 -2.655228 1 C dyy 72 2.570482 3 C s
# 29 -2.139680 1 C dzz 35 -1.661885 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.286630D+00
# MO Center= 2.7D-01, -2.8D-02, 1.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.717576 2 C px 10 3.232308 1 C s
# 43 -3.003933 2 C s 14 2.111195 1 C s
# 24 1.906829 1 C dxx 90 -1.848296 4 H s
# 11 1.834488 1 C px 39 -1.625408 2 C s
# 73 -1.509863 3 C px 100 1.491603 5 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.312561D+00
# MO Center= -2.6D-01, -3.4D-02, 3.6D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.597661 3 C s 39 -8.936092 2 C s
# 72 -5.418755 3 C s 10 -4.144070 1 C s
# 69 -2.868158 3 C px 71 -2.848280 3 C pz
# 41 2.470524 2 C py 42 -2.436707 2 C pz
# 13 -2.215733 1 C pz 14 2.217504 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.344083D+00
# MO Center= -2.3D-01, 3.4D-01, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.202170 2 C px 39 -3.290890 2 C s
# 10 2.185084 1 C s 44 -1.750694 2 C px
# 58 1.742625 2 C dzz 24 1.436109 1 C dxx
# 85 -1.400158 3 C dyy 54 1.328791 2 C dxy
# 120 -1.300442 7 H s 14 -1.251659 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.363495D+00
# MO Center= 2.7D-01, 1.0D-01, -1.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.493593 2 C s 43 -4.262287 2 C s
# 35 -3.225474 2 C s 56 -2.550973 2 C dyy
# 40 -2.234713 2 C px 53 -2.100930 2 C dxx
# 57 -1.811706 2 C dyz 58 -1.705475 2 C dzz
# 109 1.696568 6 H s 6 -1.384535 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.390234D+00
# MO Center= -3.2D-01, 2.1D-01, -5.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.406998 2 C s 99 2.426295 5 H s
# 41 -2.217686 2 C py 82 -2.118993 3 C dxx
# 14 -1.778123 1 C s 11 -1.745903 1 C px
# 150 -1.621992 10 H s 64 -1.556447 3 C s
# 110 1.564036 6 H s 12 -1.474066 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 1.412196D+00
# MO Center= 9.8D-03, -1.6D-01, 1.9D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.712955 3 C s 10 3.183466 1 C s
# 64 -3.124386 3 C s 87 -2.635079 3 C dzz
# 109 2.378402 6 H s 39 -2.242182 2 C s
# 82 -2.190975 3 C dxx 29 -2.113774 1 C dzz
# 85 -2.046565 3 C dyy 72 -2.007569 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.423668D+00
# MO Center= 3.0D-01, 2.0D-01, 4.8D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.846470 2 C s 43 3.410298 2 C s
# 72 -2.512050 3 C s 140 -2.330780 9 H s
# 11 -2.300146 1 C px 41 2.285506 2 C py
# 24 -2.051666 1 C dxx 100 2.028019 5 H s
# 58 -1.764670 2 C dzz 69 -1.769543 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.457465D+00
# MO Center= -8.3D-01, 1.1D-01, -1.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.370755 7 H s 10 3.736991 1 C s
# 29 -3.127521 1 C dzz 13 -2.580772 1 C pz
# 72 2.419659 3 C s 149 -2.301040 10 H s
# 28 -2.257121 1 C dyz 43 -2.169885 2 C s
# 127 -2.022433 7 H pz 6 -1.964926 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 1.460874D+00
# MO Center= 5.1D-01, 2.2D-02, 4.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.282833 2 C s 43 6.708854 2 C s
# 10 -6.318588 1 C s 6 3.074426 1 C s
# 27 2.784394 1 C dyy 14 -2.706101 1 C s
# 100 -2.345144 5 H s 99 -2.305855 5 H s
# 72 -2.080757 3 C s 69 1.961420 3 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.469520D+00
# MO Center= -6.1D-02, 2.5D-01, -3.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.021622 1 C s 39 -6.790906 2 C s
# 43 -4.159848 2 C s 68 2.791181 3 C s
# 58 2.375641 2 C dzz 72 2.333627 3 C s
# 35 2.304937 2 C s 110 -2.207450 6 H s
# 57 -2.124425 2 C dyz 83 1.915919 3 C dxy
#
# Vector 91 Occ=0.000000D+00 E= 1.479755D+00
# MO Center= -1.3D-01, -1.1D-01, 1.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.128537 2 C s 10 -3.761893 1 C s
# 72 -3.359668 3 C s 129 -2.727877 8 H s
# 89 -2.505640 4 H s 27 2.327910 1 C dyy
# 28 2.158009 1 C dyz 90 -2.064514 4 H s
# 6 1.911258 1 C s 12 -1.837166 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.515187D+00
# MO Center= 2.3D-01, -3.3D-01, 3.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.532368 1 C s 39 -6.457399 2 C s
# 68 5.374262 3 C s 6 -4.709593 1 C s
# 27 -3.992685 1 C dyy 56 3.891973 2 C dyy
# 35 3.768172 2 C s 129 3.641393 8 H s
# 24 -2.853917 1 C dxx 14 -2.733639 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.526047D+00
# MO Center= 4.1D-01, 7.0D-02, -1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.465816 2 C s 14 -8.556257 1 C s
# 68 -7.481306 3 C s 39 6.867769 2 C s
# 140 -2.631820 9 H s 72 -2.518620 3 C s
# 150 -2.379202 10 H s 40 2.347465 2 C px
# 15 -2.325799 1 C px 6 -2.153889 1 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.558736D+00
# MO Center= 8.9D-02, 6.4D-02, -1.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.382554 2 C s 72 -9.352950 3 C s
# 10 7.529743 1 C s 39 -6.594253 2 C s
# 68 6.098083 3 C s 35 5.310877 2 C s
# 58 4.430319 2 C dzz 149 -4.334026 10 H s
# 53 3.556138 2 C dxx 85 -3.398884 3 C dyy
#
# Vector 95 Occ=0.000000D+00 E= 1.574970D+00
# MO Center= -2.1D-01, 1.2D-01, 1.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.787500 3 C s 10 -5.279291 1 C s
# 72 -3.825804 3 C s 14 -3.207882 1 C s
# 43 3.220582 2 C s 25 2.294092 1 C dxy
# 54 2.207729 2 C dxy 85 -2.171250 3 C dyy
# 119 2.093805 7 H s 110 1.819582 6 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.600538D+00
# MO Center= -4.4D-01, -8.5D-03, -2.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.706625 1 C s 139 -3.718631 9 H s
# 54 3.294927 2 C dxy 68 -3.159479 3 C s
# 25 3.125122 1 C dxy 56 2.559350 2 C dyy
# 39 -2.497445 2 C s 43 2.440331 2 C s
# 130 -2.134859 8 H s 35 2.121410 2 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.636222D+00
# MO Center= -4.1D-01, 1.5D-01, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.217695 2 C s 14 9.194433 1 C s
# 35 -5.626634 2 C s 43 -4.769684 2 C s
# 6 4.344966 1 C s 56 -4.154206 2 C dyy
# 58 -4.136076 2 C dzz 53 -4.008672 2 C dxx
# 68 -3.599483 3 C s 109 -3.208489 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.703849D+00
# MO Center= -1.2D-02, -3.7D-01, 1.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.315977 2 C s 99 5.300579 5 H s
# 72 -5.134024 3 C s 82 -4.778449 3 C dxx
# 68 4.315340 3 C s 39 -4.172316 2 C s
# 64 -3.868047 3 C s 56 3.616726 2 C dyy
# 139 -3.405557 9 H s 35 3.158933 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.755126D+00
# MO Center= 2.3D-01, 1.3D-01, -1.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.106544 2 C s 55 -4.261430 2 C dxz
# 89 -4.127663 4 H s 72 -4.058104 3 C s
# 68 3.481154 3 C s 26 -3.429208 1 C dxz
# 83 2.989838 3 C dxy 42 -2.641658 2 C pz
# 6 2.418106 1 C s 85 2.425245 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.591025D+00
# MO Center= -7.6D-01, 2.2D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.705329 8 H s 119 2.494926 7 H s
# 139 -2.177376 9 H s 12 -1.775195 1 C py
# 149 1.754335 10 H s 41 1.686544 2 C py
# 13 -1.231225 1 C pz 16 1.211966 1 C py
# 42 1.078663 2 C pz 45 -0.994230 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.669366D+00
# MO Center= -5.0D-01, 3.1D-01, -1.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.031881 2 C s 72 -4.904728 3 C s
# 39 -4.291799 2 C s 109 -3.261956 6 H s
# 99 -2.276072 5 H s 14 -2.130582 1 C s
# 68 1.471352 3 C s 13 -1.448420 1 C pz
# 139 1.378799 9 H s 74 -1.361566 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.745005D+00
# MO Center= 4.8D-01, -4.5D-01, 3.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.381672 4 H s 99 3.024862 5 H s
# 72 2.974828 3 C s 39 -2.530522 2 C s
# 64 -2.343466 3 C s 10 2.050995 1 C s
# 82 -1.525137 3 C dxx 14 -1.476445 1 C s
# 85 -1.315792 3 C dyy 109 -1.178814 6 H s
#
# Vector 103 Occ=0.000000D+00 E= 2.798578D+00
# MO Center= 3.8D-01, -8.5D-02, 6.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.387286 2 C s 14 -2.957882 1 C s
# 149 2.714240 10 H s 109 -2.101397 6 H s
# 119 -2.065450 7 H s 39 -1.757338 2 C s
# 10 1.497288 1 C s 72 -1.116547 3 C s
# 41 1.072188 2 C py 6 1.059180 1 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.815769D+00
# MO Center= 4.3D-01, -3.1D-01, 3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.489849 2 C s 89 -3.459404 4 H s
# 14 -3.219259 1 C s 139 3.204280 9 H s
# 72 -1.989684 3 C s 129 -1.827355 8 H s
# 99 1.752900 5 H s 109 -1.695551 6 H s
# 69 -1.628696 3 C px 73 1.523091 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.883004D+00
# MO Center= 1.2D-01, 4.1D-01, -3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.383994 9 H s 99 -2.237786 5 H s
# 149 2.218781 10 H s 43 2.099638 2 C s
# 109 1.878197 6 H s 39 -1.739100 2 C s
# 69 1.735186 3 C px 129 -1.493623 8 H s
# 41 -1.386138 2 C py 13 1.199439 1 C pz
#
# Vector 106 Occ=0.000000D+00 E= 2.895857D+00
# MO Center= 4.4D-01, -2.2D-01, -1.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 2.886356 10 H s 39 -2.372553 2 C s
# 43 1.678876 2 C s 99 1.582891 5 H s
# 119 -1.272072 7 H s 151 -1.250089 10 H s
# 129 1.110140 8 H s 148 -1.049812 10 H s
# 69 -1.042647 3 C px 10 -1.001915 1 C s
#
# Vector 107 Occ=0.000000D+00 E= 2.937436D+00
# MO Center= -6.3D-02, -9.0D-02, 3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.852178 1 C s 43 -4.305097 2 C s
# 119 3.190961 7 H s 99 3.174408 5 H s
# 129 2.697976 8 H s 64 -2.482076 3 C s
# 35 1.942453 2 C s 6 -1.885489 1 C s
# 53 1.759964 2 C dxx 89 1.712279 4 H s
#
# Vector 108 Occ=0.000000D+00 E= 3.011010D+00
# MO Center= -6.2D-02, -6.0D-02, -4.0D-04, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.174636 8 H s 89 2.027719 4 H s
# 119 -1.694668 7 H s 10 1.575797 1 C s
# 64 -1.376007 3 C s 6 1.214422 1 C s
# 149 -1.209860 10 H s 99 1.159717 5 H s
# 86 1.143525 3 C dyz 109 -1.106066 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.102787D+00
# MO Center= 2.4D-02, 8.8D-02, -7.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.350461 2 C s 109 -2.373927 6 H s
# 72 -2.193417 3 C s 14 -1.745609 1 C s
# 99 -1.444827 5 H s 89 -1.421042 4 H s
# 10 0.934883 1 C s 86 -0.901559 3 C dyz
# 13 -0.875503 1 C pz 39 0.836899 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.193373D+00
# MO Center= -7.6D-01, 1.8D-01, -8.5D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.045989 7 H s 13 -1.223870 1 C pz
# 129 -1.222029 8 H s 39 -1.104445 2 C s
# 26 1.053986 1 C dxz 149 1.046337 10 H s
# 28 -0.841760 1 C dyz 109 -0.833093 6 H s
# 41 0.803007 2 C py 72 -0.775489 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.227234D+00
# MO Center= -5.8D-01, 5.5D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.577316 8 H s 43 1.318339 2 C s
# 25 -1.293446 1 C dxy 72 -1.248666 3 C s
# 39 -1.219093 2 C s 109 -1.129240 6 H s
# 89 1.051588 4 H s 19 0.993497 1 C dxy
# 12 0.910708 1 C py 86 0.751918 3 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.255073D+00
# MO Center= 5.0D-01, 4.5D-02, -1.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.974747 4 H s 139 1.795150 9 H s
# 149 -1.237545 10 H s 42 -1.046317 2 C pz
# 39 -1.003307 2 C s 10 -0.966146 1 C s
# 129 0.953262 8 H s 70 0.937198 3 C py
# 41 -0.829860 2 C py 83 -0.777072 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.316441D+00
# MO Center= 5.8D-01, -3.7D-01, 4.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.593453 1 C s 14 1.536902 1 C s
# 43 -1.511405 2 C s 39 -1.453585 2 C s
# 84 1.458437 3 C dxz 78 -1.098959 3 C dxz
# 119 -1.096574 7 H s 40 0.861632 2 C px
# 149 -0.820348 10 H s 53 0.805051 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.335905D+00
# MO Center= 4.8D-01, -4.0D-01, 3.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.260547 3 C s 10 1.212670 1 C s
# 82 1.151908 3 C dxx 83 -1.121780 3 C dxy
# 72 1.095351 3 C s 39 -1.037105 2 C s
# 77 1.034131 3 C dxy 6 -0.981725 1 C s
# 68 -0.971299 3 C s 119 0.946367 7 H s
#
# Vector 115 Occ=0.000000D+00 E= 3.400692D+00
# MO Center= 4.6D-01, -3.0D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.040905 1 C s 149 -1.508864 10 H s
# 39 -1.483014 2 C s 40 1.409099 2 C px
# 11 1.335767 1 C px 72 1.218294 3 C s
# 42 -1.179473 2 C pz 68 -1.110114 3 C s
# 129 -0.890369 8 H s 41 -0.872945 2 C py
#
# Vector 116 Occ=0.000000D+00 E= 3.445481D+00
# MO Center= 1.1D-01, -2.0D-01, 2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.849095 3 C s 10 -3.272179 1 C s
# 72 -2.726148 3 C s 42 -2.340301 2 C pz
# 149 -2.031564 10 H s 11 -2.005267 1 C px
# 6 1.804415 1 C s 43 1.711227 2 C s
# 27 1.594595 1 C dyy 40 -1.438647 2 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.459379D+00
# MO Center= -1.2D-01, 1.4D-01, -1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.625182 2 C s 10 -4.377222 1 C s
# 40 -3.101933 2 C px 11 -3.085242 1 C px
# 68 -2.417453 3 C s 24 -1.611294 1 C dxx
# 53 1.556056 2 C dxx 7 -1.441065 1 C px
# 36 -1.379373 2 C px 44 1.097564 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.484691D+00
# MO Center= -3.7D-01, -1.1D-02, -5.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.614682 5 H s 25 1.493285 1 C dxy
# 65 -1.268701 3 C px 41 -1.231653 2 C py
# 10 -1.172576 1 C s 139 1.099708 9 H s
# 8 -1.087438 1 C py 64 -1.023266 3 C s
# 82 -0.892953 3 C dxx 105 -0.888828 5 H px
#
# Vector 119 Occ=0.000000D+00 E= 3.504723D+00
# MO Center= 1.9D-01, -1.9D-01, 2.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.698654 3 C s 39 -2.071423 2 C s
# 129 -2.047013 8 H s 41 1.964244 2 C py
# 66 1.454397 3 C py 6 1.424334 1 C s
# 71 -1.376394 3 C pz 27 1.346169 1 C dyy
# 89 1.262021 4 H s 12 -1.211513 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 3.546135D+00
# MO Center= -5.8D-01, 2.0D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.070763 3 C s 43 -2.560716 2 C s
# 139 1.732736 9 H s 42 1.689769 2 C pz
# 26 -1.511190 1 C dxz 99 1.492706 5 H s
# 41 -1.431383 2 C py 13 -1.423448 1 C pz
# 37 -1.393054 2 C py 28 -1.173912 1 C dyz
#
# Vector 121 Occ=0.000000D+00 E= 3.563827D+00
# MO Center= -5.6D-01, 2.5D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.543747 7 H s 9 -2.185788 1 C pz
# 129 -1.822388 8 H s 72 1.781679 3 C s
# 8 -1.567815 1 C py 57 -1.560602 2 C dyz
# 13 -1.536509 1 C pz 41 -1.215529 2 C py
# 127 -1.151020 7 H pz 68 -1.112915 3 C s
#
# Vector 122 Occ=0.000000D+00 E= 3.581134D+00
# MO Center= 6.3D-02, 9.5D-02, -1.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.665791 9 H s 41 -2.285511 2 C py
# 37 -1.954936 2 C py 149 -1.954246 10 H s
# 89 1.406810 4 H s 69 1.181670 3 C px
# 72 1.142352 3 C s 38 -1.136185 2 C pz
# 42 -1.132860 2 C pz 129 1.115765 8 H s
#
# Vector 123 Occ=0.000000D+00 E= 3.633974D+00
# MO Center= -1.7D-01, 2.4D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.646284 2 C dxy 109 -2.514918 6 H s
# 28 -1.969231 1 C dyz 9 -1.700118 1 C pz
# 25 1.354851 1 C dxy 149 -1.359295 10 H s
# 58 1.269822 2 C dzz 13 -1.215519 1 C pz
# 48 -1.197633 2 C dxy 35 1.181594 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.651267D+00
# MO Center= -7.4D-02, 8.5D-02, -1.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.764261 9 H s 119 2.402127 7 H s
# 56 -2.132628 2 C dyy 29 -2.030545 1 C dzz
# 6 -1.715070 1 C s 26 1.520454 1 C dxz
# 37 -1.463478 2 C py 54 -1.390574 2 C dxy
# 12 -1.255325 1 C py 35 -1.245147 2 C s
#
# Vector 125 Occ=0.000000D+00 E= 3.654043D+00
# MO Center= 1.3D-01, 1.2D-01, -1.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.273962 2 C s 68 -2.905846 3 C s
# 40 2.500708 2 C px 6 2.381894 1 C s
# 129 -2.146633 8 H s 149 -2.088763 10 H s
# 35 1.848121 2 C s 119 -1.841291 7 H s
# 58 1.810150 2 C dzz 14 -1.779172 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.672729D+00
# MO Center= -4.3D-01, 2.1D-01, -2.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.277391 6 H s 129 -2.663681 8 H s
# 8 -2.209463 1 C py 28 2.207470 1 C dyz
# 25 1.732543 1 C dxy 9 1.662522 1 C pz
# 12 -1.590863 1 C py 26 -1.380724 1 C dxz
# 89 -1.336000 4 H s 14 1.322249 1 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.770777D+00
# MO Center= -1.9D-01, -1.6D-02, 1.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.557261 2 C s 99 -3.510139 5 H s
# 82 2.906372 3 C dxx 64 2.481795 3 C s
# 72 -2.259477 3 C s 57 1.868783 2 C dyz
# 89 -1.788775 4 H s 119 1.583474 7 H s
# 149 -1.347315 10 H s 83 1.263256 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.804274D+00
# MO Center= 3.4D-01, 5.0D-02, 7.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.294076 4 H s 55 3.025305 2 C dxz
# 83 -2.322213 3 C dxy 85 -2.307439 3 C dyy
# 149 2.228661 10 H s 64 -1.915941 3 C s
# 84 1.552379 3 C dxz 66 1.378720 3 C py
# 109 1.287262 6 H s 35 -1.227407 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.828045D+00
# MO Center= -9.5D-01, 6.9D-02, -1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.336281 2 C s 99 -2.409021 5 H s
# 72 -2.251276 3 C s 82 1.731306 3 C dxx
# 14 -1.255683 1 C s 64 1.242921 3 C s
# 65 1.164243 3 C px 84 1.142446 3 C dxz
# 39 -1.006596 2 C s 57 0.866144 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.891619D+00
# MO Center= -4.9D-02, 2.0D-01, -3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.410245 2 C s 14 -5.359433 1 C s
# 72 -1.924607 3 C s 11 1.584248 1 C px
# 40 1.380909 2 C px 7 1.323464 1 C px
# 140 -1.314131 9 H s 15 -1.278930 1 C px
# 36 1.193350 2 C px 150 -1.108769 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.946528D+00
# MO Center= 2.3D-01, -9.1D-02, 3.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 1.417932 9 H s 99 -1.382626 5 H s
# 43 -1.275141 2 C s 65 1.009277 3 C px
# 39 -0.982794 2 C s 37 -0.958722 2 C py
# 14 0.923691 1 C s 26 -0.905661 1 C dxz
# 82 0.854945 3 C dxx 149 -0.826449 10 H s
#
# Vector 132 Occ=0.000000D+00 E= 3.953065D+00
# MO Center= 5.5D-01, -3.0D-01, 4.4D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.122723 2 C s 72 -1.433578 3 C s
# 14 -0.671583 1 C s 41 0.653510 2 C py
# 10 -0.639049 1 C s 153 0.614593 10 H py
# 156 -0.565801 10 H py 104 -0.546768 5 H pz
# 109 -0.542943 6 H s 69 0.502305 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 3.987697D+00
# MO Center= 6.4D-01, -4.0D-01, 3.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.525699 2 C s 14 -0.708287 1 C s
# 139 -0.678765 9 H s 94 -0.653920 4 H pz
# 72 -0.622991 3 C s 97 0.611052 4 H pz
# 119 0.608094 7 H s 103 -0.591386 5 H py
# 26 -0.548837 1 C dxz 70 -0.521703 3 C py
#
# Vector 134 Occ=0.000000D+00 E= 4.000158D+00
# MO Center= 3.3D-01, 2.7D-02, -9.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.553105 2 C s 89 1.068778 4 H s
# 99 1.037552 5 H s 83 -0.950953 3 C dxy
# 82 -0.872474 3 C dxx 57 -0.772902 2 C dyz
# 64 -0.760510 3 C s 58 -0.751285 2 C dzz
# 35 -0.680046 2 C s 149 0.642005 10 H s
#
# Vector 135 Occ=0.000000D+00 E= 4.017925D+00
# MO Center= 9.8D-01, -4.7D-01, 6.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.313227 1 C s 43 -1.724105 2 C s
# 39 1.166114 2 C s 83 -0.821181 3 C dxy
# 85 -0.726956 3 C dyy 89 0.722574 4 H s
# 44 0.710582 2 C px 10 -0.618227 1 C s
# 15 0.604335 1 C px 104 -0.592485 5 H pz
#
# Vector 136 Occ=0.000000D+00 E= 4.055487D+00
# MO Center= -4.6D-01, 2.1D-01, -2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.158031 2 C dxz 43 -1.113444 2 C s
# 14 1.086728 1 C s 84 -0.803455 3 C dxz
# 109 -0.780396 6 H s 99 0.763395 5 H s
# 44 0.686007 2 C px 83 0.656912 3 C dxy
# 89 -0.653303 4 H s 68 -0.649992 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.067615D+00
# MO Center= -4.3D-01, 2.5D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.330831 1 C s 41 0.785917 2 C py
# 140 -0.697936 9 H s 145 0.699435 9 H px
# 43 -0.687090 2 C s 150 0.681024 10 H s
# 42 0.659910 2 C pz 54 -0.618226 2 C dxy
# 135 0.618741 8 H px 45 0.610844 2 C py
#
# Vector 138 Occ=0.000000D+00 E= 4.114207D+00
# MO Center= 3.0D-01, -9.4D-02, 4.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.339517 2 C s 68 -2.114616 3 C s
# 35 -1.227527 2 C s 43 -1.158313 2 C s
# 71 1.002919 3 C pz 70 -0.990016 3 C py
# 72 0.864370 3 C s 64 0.798666 3 C s
# 42 0.789229 2 C pz 12 -0.754063 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.140249D+00
# MO Center= -1.0D+00, 9.3D-02, -3.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.947393 1 C pz 28 -0.922395 1 C dyz
# 137 -0.772829 8 H pz 40 -0.740289 2 C px
# 134 0.736466 8 H pz 14 0.702545 1 C s
# 70 0.637331 3 C py 9 -0.602805 1 C pz
# 117 -0.517001 6 H pz 99 0.512895 5 H s
#
# Vector 140 Occ=0.000000D+00 E= 4.147830D+00
# MO Center= -7.2D-01, 1.3D-01, -4.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.186050 1 C s 72 -1.003882 3 C s
# 41 0.921989 2 C py 13 -0.841408 1 C pz
# 68 0.835545 3 C s 39 -0.802003 2 C s
# 71 -0.731855 3 C pz 11 -0.713264 1 C px
# 116 0.679606 6 H py 99 0.593591 5 H s
#
# Vector 141 Occ=0.000000D+00 E= 4.181710D+00
# MO Center= 1.4D-01, 2.4D-01, -2.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.251545 2 C s 39 1.946663 2 C s
# 72 -1.931162 3 C s 42 -1.282954 2 C pz
# 14 1.196447 1 C s 10 -1.177929 1 C s
# 11 -0.995055 1 C px 89 0.951206 4 H s
# 109 -0.925430 6 H s 83 -0.850118 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.223111D+00
# MO Center= -5.3D-02, 1.5D-01, -6.5D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.489811 2 C s 10 -1.806422 1 C s
# 68 -1.787570 3 C s 41 -1.275300 2 C py
# 69 1.081507 3 C px 42 1.014619 2 C pz
# 35 -0.948679 2 C s 14 -0.905543 1 C s
# 12 0.857704 1 C py 40 -0.833870 2 C px
#
# Vector 143 Occ=0.000000D+00 E= 4.254215D+00
# MO Center= -8.3D-02, 2.6D-01, -3.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.125622 2 C s 68 -2.579624 3 C s
# 43 1.514432 2 C s 14 1.433208 1 C s
# 99 1.185805 5 H s 11 -1.049235 1 C px
# 42 0.929881 2 C pz 83 -0.922352 3 C dxy
# 89 0.905530 4 H s 130 -0.851295 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 4.335344D+00
# MO Center= -7.6D-01, 2.2D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.916931 1 C s 99 1.462705 5 H s
# 43 1.429886 2 C s 82 -1.307845 3 C dxx
# 14 1.285794 1 C s 129 -1.227954 8 H s
# 40 -1.221331 2 C px 119 -1.173647 7 H s
# 109 -1.140384 6 H s 7 -1.083839 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.550906D+00
# MO Center= 2.9D-01, -1.8D-01, 1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.286042 2 C s 68 2.265506 3 C s
# 72 -2.169244 3 C s 14 1.506897 1 C s
# 89 -1.433705 4 H s 99 -1.393203 5 H s
# 39 -1.125291 2 C s 83 1.108557 3 C dxy
# 150 -0.842063 10 H s 82 0.824547 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 4.822794D+00
# MO Center= -7.5D-02, -3.3D-02, -2.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.476804 2 C s 14 -2.026709 1 C s
# 36 -1.563412 2 C px 7 -1.356798 1 C px
# 39 -1.164715 2 C s 68 0.970160 3 C s
# 24 -0.945033 1 C dxx 6 -0.877901 1 C s
# 53 0.831924 2 C dxx 40 -0.729820 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.943501D+00
# MO Center= 5.4D-01, -1.4D-01, -8.7D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.513572 2 C s 72 -2.215666 3 C s
# 14 -2.110927 1 C s 35 1.305185 2 C s
# 38 1.200326 2 C pz 64 -1.200890 3 C s
# 58 1.052899 2 C dzz 10 0.986336 1 C s
# 82 -0.963338 3 C dxx 56 0.934826 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.035159D+00
# MO Center= 1.1D+00, -7.5D-01, 8.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.085165 5 H s 65 1.073261 3 C px
# 90 -0.991340 4 H s 102 0.851911 5 H px
# 73 -0.846721 3 C px 66 0.787906 3 C py
# 78 0.754072 3 C dxz 93 0.730975 4 H py
# 89 0.711625 4 H s 79 -0.558020 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.061034D+00
# MO Center= -1.6D-01, 3.2D-01, -3.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.205094 2 C py 139 -1.162887 9 H s
# 8 0.965447 1 C py 149 0.951305 10 H s
# 129 0.837212 8 H s 143 0.763788 9 H py
# 54 0.744545 2 C dxy 133 0.631210 8 H py
# 140 0.633383 9 H s 19 -0.612212 1 C dxy
#
# Vector 150 Occ=0.000000D+00 E= 5.105630D+00
# MO Center= -1.3D+00, 6.0D-01, -2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.206501 2 C s 72 -2.317618 3 C s
# 9 -1.461575 1 C pz 39 -1.143785 2 C s
# 22 -1.113662 1 C dyz 55 -1.042116 2 C dxz
# 109 -0.991468 6 H s 20 0.952395 1 C dxz
# 119 0.811730 7 H s 68 0.783025 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.111263D+00
# MO Center= -5.2D-01, 1.7D-01, -3.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.318168 2 C s 8 1.133441 1 C py
# 72 -0.852084 3 C s 19 -0.783726 1 C dxy
# 54 0.707145 2 C dxy 133 0.707510 8 H py
# 140 -0.622310 9 H s 109 -0.615990 6 H s
# 129 0.618156 8 H s 143 -0.570265 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.765337D+00
# MO Center= 6.4D-01, -2.5D-01, 2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.522325 3 C s 39 4.832411 2 C s
# 68 4.057385 3 C s 35 3.825274 2 C s
# 10 -2.667762 1 C s 76 -2.459801 3 C dxx
# 79 -2.471078 3 C dyy 81 -2.465827 3 C dzz
# 50 -1.959860 2 C dyy 52 -1.959903 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825978D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.822743 1 C s 6 6.427449 1 C s
# 18 -3.091299 1 C dxx 21 -3.096391 1 C dyy
# 23 -3.095427 1 C dzz 29 -2.440400 1 C dzz
# 24 -2.411899 1 C dxx 27 -2.411356 1 C dyy
# 35 1.900390 2 C s 2 -1.756507 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.860256D+00
# MO Center= 5.8D-01, -8.8D-02, 8.4D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.996287 2 C s 68 -5.353282 3 C s
# 35 4.511960 2 C s 64 -3.839652 3 C s
# 50 -2.408515 2 C dyy 47 -2.390564 2 C dxx
# 52 -2.401638 2 C dzz 56 -2.192210 2 C dyy
# 53 -2.156049 2 C dxx 58 -2.115217 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.475316D+01
# MO Center= 8.9D-01, -5.1D-01, 5.8D-01, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.892823 3 C s 64 5.810627 3 C s
# 60 -4.190162 3 C s 81 -2.553995 3 C dzz
# 79 -2.539723 3 C dyy 76 -2.526001 3 C dxx
# 39 2.510789 2 C s 87 -2.426838 3 C dzz
# 59 2.373853 3 C s 72 -2.327944 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509882D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.187411 1 C s 6 5.652666 1 C s
# 2 -4.322186 1 C s 24 -2.673473 1 C dxx
# 18 -2.645548 1 C dxx 21 -2.629690 1 C dyy
# 23 -2.626602 1 C dzz 29 -2.568755 1 C dzz
# 27 -2.531320 1 C dyy 1 2.434378 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543526D+01
# MO Center= 3.1D-01, 2.0D-01, -2.5D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.909925 2 C s 35 4.706405 2 C s
# 31 -4.170017 2 C s 68 -4.089439 3 C s
# 10 -4.050278 1 C s 53 -2.966982 2 C dxx
# 56 -2.934534 2 C dyy 58 -2.843350 2 C dzz
# 50 -2.554426 2 C dyy 52 -2.554387 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.993 0.993 1.000 0.994 0.983 0.987 0.996 0.994 0.997 0.988
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.986 0.988 0.968 0.997 0.956 0.959 0.994 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.858 0.875 0.989 0.989 0.937 0.960 0.958 0.975 0.993
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.956 0.996 0.944 0.965 0.997 0.986 0.996 0.997 0.994 0.997
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.996 0.990 0.988 0.999 0.877 0.876 0.991 0.952 0.692
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.903 0.982 0.612 0.743 0.709 0.909 0.857 0.952 0.981 0.977
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.996 0.999 0.996 0.996 0.994 0.995 0.991 0.989 0.994 0.994
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.992 0.994 0.998 0.989 0.986 0.975 0.979 0.978 0.982 0.991
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.995 0.995 0.991 0.991 0.998 0.998 0.996 0.727 0.723 0.980
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.986 0.964 0.966 0.996 0.989 0.994 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 106 105 107 108 109 110
# overlap 0.998 0.950 0.923 0.999 0.766 0.817 0.967 0.999 0.997 0.991
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.953 0.950 0.979 0.958 0.932 0.909 0.942 0.948 0.938 0.996
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 125 124 126 127 128 129 130
# overlap 0.996 0.995 0.999 0.737 0.738 0.996 0.997 0.995 0.996 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 135 136 137 138 139 140
# overlap 0.891 0.889 0.992 0.888 0.887 0.994 0.995 0.999 0.975 0.971
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.997 0.998 1.000 0.999 1.000 1.000 1.000 0.999 0.999
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.998 0.988 0.997 0.987 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.04424923 y = -0.01462608 z = 0.01286485
#
# moments of inertia (a.u.)
# ------------------
# 95.004633340366 43.546918371488 -49.163462089644
# 43.546918371488 199.501343790766 34.970260849488
# -49.163462089644 34.970260849488 193.612448828056
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.017972 -0.957280 0.761375 0.177933
# 1 0 1 0 0.058427 0.611913 -0.408980 -0.144507
# 1 0 0 1 -0.123185 -0.611800 0.568903 -0.080289
#
# 2 2 0 0 -15.934520 -58.347893 -54.190071 96.603444
# 2 1 1 0 0.404548 14.058017 11.744789 -25.398258
# 2 1 0 1 0.106297 -15.696969 -13.916358 29.719624
# 2 0 2 0 -15.690299 -25.549299 -23.026678 32.885678
# 2 0 1 1 -0.172522 11.345974 10.375492 -21.893988
# 2 0 0 2 -16.303141 -28.035537 -23.796259 35.528654
#
# Line search:
# step= 1.00 grad=-1.0D-06 hess= 1.2D-07 energy= -118.516627 mode=accept
# new step= 1.00 predicted energy= -118.516627
#
# --------
# Step 8
# --------
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -1.17220895 0.30000217 -0.30252141
# 2 C 6.0000 0.36034060 0.26924714 -0.33678819
# 3 C 6.0000 0.96527916 -0.61228048 0.69573901
# 4 H 1.0000 0.46630868 -1.52075500 1.00499163
# 5 H 1.0000 1.96307116 -0.43536005 1.06917775
# 6 H 1.0000 -1.57062406 0.94280962 -1.08792586
# 7 H 1.0000 -1.53474712 0.67261750 0.65591510
# 8 H 1.0000 -1.58494061 -0.69967946 -0.44805835
# 9 H 1.0000 0.75676607 1.28364834 -0.23678000
# 10 H 1.0000 0.67785907 -0.06156378 -1.33838368
#
# Atomic Mass
# -----------
#
# C 12.000000
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 75.9011570992
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.1779329106 -0.1445070805 -0.0802886853
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 821.7
# Time prior to 1st pass: 821.7
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231634
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.5166270606 -1.94D+02 2.00D-06 7.12D-08 832.4
# 1.59D-06 6.71D-08
# d= 0,ls=0.0,diis 2 -118.5166270462 1.43D-08 2.38D-06 1.03D-07 843.1
# 1.95D-06 9.93D-08
#
#
# Total DFT energy = -118.516627046242
# One electron energy = -307.790141184777
# Coulomb energy = 132.262771669598
# Exchange-Corr. energy = -18.890414630284
# Nuclear repulsion energy = 75.901157099221
#
# Numeric. integr. density = 24.999992520575
#
# Total iterative time = 21.5s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017751D+01
# MO Center= 9.6D-01, -6.0D-01, 6.8D-01, r^2= 5.1D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.561849 3 C s 60 0.450642 3 C s
# 68 0.060531 3 C s 30 0.058560 2 C s
# 31 0.046949 2 C s 64 0.034637 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017608D+01
# MO Center= 3.7D-01, 2.6D-01, -3.3D-01, r^2= 5.1D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.562179 2 C s 31 0.450603 2 C s
# 39 0.071957 2 C s 59 -0.058596 3 C s
# 60 -0.046920 3 C s 35 0.028542 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016288D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565152 1 C s 2 0.453121 1 C s
# 10 0.063617 1 C s 6 0.032273 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.887961D-01
# MO Center= 9.4D-02, 6.9D-02, -9.8D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340529 2 C s 64 0.250400 3 C s
# 6 0.246696 1 C s 31 -0.126054 2 C s
# 39 0.109755 2 C s 68 0.092014 3 C s
# 2 -0.090490 1 C s 60 -0.088926 3 C s
# 30 -0.084634 2 C s 10 0.084112 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.801273D-01
# MO Center= -1.8D-01, -9.2D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.333788 1 C s 64 -0.334059 3 C s
# 68 -0.139792 3 C s 10 0.138906 1 C s
# 2 -0.121511 1 C s 60 0.117211 3 C s
# 36 -0.091169 2 C px 109 0.084157 6 H s
# 1 -0.081067 1 C s 59 0.077911 3 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.872397D-01
# MO Center= 2.7D-01, -6.0D-02, 1.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.287721 2 C s 64 -0.241806 3 C s
# 6 -0.170906 1 C s 68 -0.121411 3 C s
# 39 0.113480 2 C s 149 0.105967 10 H s
# 139 0.104892 9 H s 31 -0.100557 2 C s
# 89 -0.098756 4 H s 138 0.087110 9 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.621499D-01
# MO Center= 2.6D-01, 3.5D-02, 5.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.169641 2 C py 139 0.139620 9 H s
# 65 0.135117 3 C px 8 0.134052 1 C py
# 99 0.125466 5 H s 33 0.120543 2 C py
# 61 0.098562 3 C px 4 0.096618 1 C py
# 138 0.096017 9 H s 66 0.093566 3 C py
#
# Vector 8 Occ=1.000000D+00 E=-4.454374D-01
# MO Center= -8.9D-02, 1.2D-01, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.185504 2 C pz 9 0.178150 1 C pz
# 65 -0.150307 3 C px 149 -0.140755 10 H s
# 109 -0.133460 6 H s 34 0.130337 2 C pz
# 5 0.127894 1 C pz 99 -0.113054 5 H s
# 61 -0.104551 3 C px 119 0.103359 7 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.129026D-01
# MO Center= -5.0D-02, -3.5D-01, 1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.172430 3 C py 89 -0.172980 4 H s
# 8 -0.149840 1 C py 129 0.149790 8 H s
# 88 -0.126546 4 H s 36 0.124755 2 C px
# 62 0.122921 3 C py 7 -0.111253 1 C px
# 67 -0.109182 3 C pz 4 -0.106478 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.668980D-01
# MO Center= -3.9D-01, 1.4D-01, -7.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.179166 2 C px 7 0.175938 1 C px
# 119 -0.158642 7 H s 8 -0.151432 1 C py
# 32 -0.120617 2 C px 3 0.119420 1 C px
# 67 0.117797 3 C pz 118 -0.116041 7 H s
# 40 -0.114846 2 C px 11 0.110496 1 C px
#
# Vector 11 Occ=1.000000D+00 E=-3.581669D-01
# MO Center= -3.9D-01, 2.1D-01, -2.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.188214 1 C pz 109 -0.188171 6 H s
# 38 -0.163377 2 C pz 5 0.135732 1 C pz
# 108 -0.133870 6 H s 13 0.132603 1 C pz
# 119 0.126238 7 H s 66 -0.124170 3 C py
# 34 -0.113901 2 C pz 149 0.111740 10 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.471826D-01
# MO Center= -3.5D-02, 1.3D-01, -8.2D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.188614 9 H s 7 -0.156102 1 C px
# 36 0.151578 2 C px 37 0.151639 2 C py
# 129 0.150316 8 H s 138 0.135254 9 H s
# 65 -0.111214 3 C px 8 -0.109673 1 C py
# 140 0.109507 9 H s 33 0.107947 2 C py
#
# Vector 13 Occ=1.000000D+00 E=-2.062923D-01
# MO Center= 8.7D-01, -4.9D-01, 5.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.313775 3 C pz 67 0.295056 3 C pz
# 70 0.228207 3 C py 66 0.209141 3 C py
# 63 0.193006 3 C pz 69 -0.183322 3 C px
# 65 -0.163771 3 C px 150 0.159239 10 H s
# 62 0.136787 3 C py 149 0.133397 10 H s
#
# Vector 14 Occ=0.000000D+00 E=-5.468360D-03
# MO Center= -1.1D-01, 2.5D-01, -4.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.373496 1 C s 43 1.277859 2 C s
# 151 -1.043523 10 H s 111 -0.926212 6 H s
# 101 -0.912235 5 H s 121 -0.821164 7 H s
# 72 0.769180 3 C s 131 -0.758761 8 H s
# 141 -0.745652 9 H s 44 0.504416 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.489754D-02
# MO Center= 1.4D-01, 1.9D-01, 2.2D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.383088 1 C s 43 -5.052537 2 C s
# 101 2.340817 5 H s 111 -1.560271 6 H s
# 131 -1.542958 8 H s 73 -1.246532 3 C px
# 151 1.041598 10 H s 121 -0.801994 7 H s
# 44 0.782455 2 C px 141 0.784897 9 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.648155D-02
# MO Center= 2.7D-01, -5.7D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.803322 2 C s 72 -3.036424 3 C s
# 91 2.164403 4 H s 14 -2.095515 1 C s
# 141 -1.671249 9 H s 111 -1.324646 6 H s
# 101 1.018174 5 H s 151 -0.912531 10 H s
# 131 0.728024 8 H s 121 0.664171 7 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.288573D-02
# MO Center= 8.4D-03, 2.8D-01, -4.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.132467 10 H s 43 -2.376269 2 C s
# 141 -2.043469 9 H s 121 -1.877458 7 H s
# 14 1.846604 1 C s 45 1.265114 2 C py
# 46 0.959860 2 C pz 131 0.797221 8 H s
# 72 0.747811 3 C s 101 -0.660148 5 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.418305D-02
# MO Center= -1.4D-01, 4.1D-01, -2.3D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.971165 2 C s 72 -5.854937 3 C s
# 14 -3.815697 1 C s 111 3.601602 6 H s
# 101 3.440437 5 H s 141 -2.814112 9 H s
# 74 -1.855664 3 C py 91 -1.843790 4 H s
# 46 1.256400 2 C pz 121 -1.075893 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.194027D-02
# MO Center= -3.4D-01, -4.1D-01, 3.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.950743 4 H s 101 -3.888756 5 H s
# 111 3.570350 6 H s 121 -3.068426 7 H s
# 73 2.884897 3 C px 72 -2.571931 3 C s
# 141 2.524210 9 H s 17 2.310495 1 C pz
# 151 -2.123053 10 H s 131 -1.914532 8 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.594164D-02
# MO Center= -8.4D-01, -3.2D-01, 4.7D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.444245 8 H s 121 -3.561226 7 H s
# 151 -2.895429 10 H s 141 2.788944 9 H s
# 16 1.630399 1 C py 46 -1.287452 2 C pz
# 45 -1.260285 2 C py 17 0.897977 1 C pz
# 91 -0.894081 4 H s 72 0.856804 3 C s
#
# Vector 21 Occ=0.000000D+00 E= 7.665378D-02
# MO Center= -5.1D-02, 1.2D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.596696 2 C s 72 -7.084430 3 C s
# 14 -4.638371 1 C s 46 3.351576 2 C pz
# 45 -3.045224 2 C py 44 -1.876233 2 C px
# 73 1.503856 3 C px 17 -1.459766 1 C pz
# 75 1.452265 3 C pz 16 1.428807 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 8.578392D-02
# MO Center= 3.3D-02, -2.6D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.297475 2 C s 14 -3.274971 1 C s
# 72 -2.274506 3 C s 15 -2.149971 1 C px
# 141 1.550440 9 H s 44 -1.524688 2 C px
# 73 1.163753 3 C px 91 1.055567 4 H s
# 121 -1.020001 7 H s 16 0.987495 1 C py
#
# Vector 23 Occ=0.000000D+00 E= 9.967538D-02
# MO Center= 2.4D-01, -3.9D-02, 4.6D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.879544 2 C s 14 -11.283320 1 C s
# 72 -8.844838 3 C s 15 -4.128979 1 C px
# 75 3.166130 3 C pz 141 2.726049 9 H s
# 44 -2.414260 2 C px 46 2.350865 2 C pz
# 45 -2.182206 2 C py 151 2.081279 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.074924D-01
# MO Center= 4.0D-01, 6.3D-01, -3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.278204 3 C s 46 -2.510926 2 C pz
# 44 -2.366051 2 C px 45 2.056379 2 C py
# 101 1.946910 5 H s 91 -1.911623 4 H s
# 111 -1.884256 6 H s 131 1.704610 8 H s
# 68 1.323049 3 C s 17 1.221567 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.227515D-01
# MO Center= -4.2D-01, 1.7D-01, -4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.052150 2 C s 14 5.702004 1 C s
# 131 -3.782663 8 H s 101 -2.915030 5 H s
# 111 -2.278689 6 H s 15 -2.123291 1 C px
# 16 -1.836025 1 C py 68 -1.578389 3 C s
# 73 1.547670 3 C px 10 -1.405184 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.271008D-01
# MO Center= -7.0D-02, 2.4D-01, 3.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.947477 2 C s 131 5.017522 8 H s
# 121 -4.773769 7 H s 16 4.621198 1 C py
# 72 -4.315924 3 C s 45 -4.178781 2 C py
# 75 3.387745 3 C pz 14 3.237726 1 C s
# 44 2.989225 2 C px 17 2.826272 1 C pz
#
# Vector 27 Occ=0.000000D+00 E= 1.320980D-01
# MO Center= -6.9D-02, -6.5D-01, 2.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.877430 1 C s 44 7.853669 2 C px
# 15 6.479101 1 C px 91 -5.590418 4 H s
# 74 -4.949465 3 C py 72 -3.708953 3 C s
# 131 3.560887 8 H s 121 3.290398 7 H s
# 75 3.248138 3 C pz 46 2.831370 2 C pz
#
# Vector 28 Occ=0.000000D+00 E= 1.343998D-01
# MO Center= 1.9D-01, -1.2D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.173942 2 C s 72 -13.320710 3 C s
# 14 -8.831532 1 C s 141 -4.080054 9 H s
# 151 -3.817950 10 H s 121 3.197819 7 H s
# 91 3.133289 4 H s 17 -2.209998 1 C pz
# 101 2.189052 5 H s 131 1.913951 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.391420D-01
# MO Center= 7.2D-02, 3.7D-01, -1.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 26.079780 1 C s 43 -13.001219 2 C s
# 72 -11.206198 3 C s 44 10.612240 2 C px
# 15 5.167734 1 C px 74 -4.124645 3 C py
# 111 -3.980379 6 H s 101 3.879294 5 H s
# 73 -3.552432 3 C px 17 -3.445656 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.461803D-01
# MO Center= 6.6D-02, -4.1D-02, -4.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.699126 1 C s 43 -12.001086 2 C s
# 151 5.833180 10 H s 141 -4.731283 9 H s
# 45 3.655324 2 C py 46 3.607808 2 C pz
# 44 3.417304 2 C px 15 2.802261 1 C px
# 91 2.252826 4 H s 121 -1.900899 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.558123D-01
# MO Center= 1.1D+00, -3.1D-01, 5.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.549194 1 C s 72 -7.804308 3 C s
# 101 -6.935236 5 H s 73 6.696593 3 C px
# 45 -5.538361 2 C py 91 5.015684 4 H s
# 141 4.405830 9 H s 43 -3.198295 2 C s
# 15 2.833781 1 C px 74 2.684533 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.671235D-01
# MO Center= -6.4D-01, 1.9D-01, -8.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.222222 2 C s 72 -30.802265 3 C s
# 111 7.731686 6 H s 46 5.833014 2 C pz
# 75 5.199439 3 C pz 14 -4.878342 1 C s
# 45 -4.648594 2 C py 73 4.423091 3 C px
# 74 -4.289102 3 C py 17 3.908356 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.722300D-01
# MO Center= 3.9D-01, -6.1D-01, 1.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.771508 1 C s 43 -15.502571 2 C s
# 101 -6.220546 5 H s 91 5.916262 4 H s
# 73 5.339137 3 C px 141 4.005420 9 H s
# 15 3.967264 1 C px 74 3.751657 3 C py
# 68 3.335151 3 C s 151 -3.030667 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.834550D-01
# MO Center= -4.6D-01, -1.4D-01, 1.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.035580 1 C s 43 -4.842848 2 C s
# 45 -3.964496 2 C py 151 -3.561642 10 H s
# 141 3.381753 9 H s 131 2.848515 8 H s
# 46 -2.777350 2 C pz 44 2.602592 2 C px
# 121 -2.544801 7 H s 90 -1.983987 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.947430D-01
# MO Center= -5.3D-01, 2.3D-01, 2.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.555559 3 C s 14 -5.678771 1 C s
# 43 -5.076454 2 C s 46 -4.637446 2 C pz
# 44 -4.130872 2 C px 74 3.841154 3 C py
# 15 -2.600537 1 C px 75 -2.600987 3 C pz
# 131 2.515869 8 H s 121 -2.399527 7 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.045742D-01
# MO Center= -4.4D-01, -3.5D-02, -3.1D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.390529 3 C s 43 -11.125084 2 C s
# 46 -3.385981 2 C pz 73 -3.019612 3 C px
# 121 2.527520 7 H s 17 -2.387135 1 C pz
# 75 -2.354698 3 C pz 130 2.358153 8 H s
# 45 2.335512 2 C py 150 -2.214227 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.411493D-01
# MO Center= -2.5D-01, -3.1D-03, -1.6D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.915574 2 C s 14 -21.897574 1 C s
# 72 -13.716314 3 C s 44 -6.689854 2 C px
# 73 6.129285 3 C px 15 -5.599679 1 C px
# 45 -4.574827 2 C py 101 -4.073364 5 H s
# 75 3.269438 3 C pz 150 -3.103765 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.595829D-01
# MO Center= 2.5D-01, 8.3D-02, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.587120 2 C s 14 -22.811383 1 C s
# 72 -12.188107 3 C s 74 -5.231437 3 C py
# 10 -5.149389 1 C s 73 -5.126395 3 C px
# 46 5.079403 2 C pz 101 4.751609 5 H s
# 140 -3.916177 9 H s 15 -3.872721 1 C px
#
# Vector 39 Occ=0.000000D+00 E= 2.782776D-01
# MO Center= -9.3D-02, 3.7D-02, -1.5D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.332051 1 C s 72 -10.885715 3 C s
# 39 -6.077127 2 C s 10 5.427226 1 C s
# 44 5.168513 2 C px 46 4.206640 2 C pz
# 74 -3.701254 3 C py 68 3.193329 3 C s
# 130 -3.145871 8 H s 75 3.000295 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.009053D-01
# MO Center= -1.5D-01, -8.8D-02, -3.8D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.757599 2 C s 72 -14.075363 3 C s
# 14 -10.182783 1 C s 10 -6.815286 1 C s
# 73 6.399432 3 C px 45 -4.748201 2 C py
# 75 4.127229 3 C pz 101 -3.825075 5 H s
# 111 3.664580 6 H s 39 3.272202 2 C s
#
# Vector 41 Occ=0.000000D+00 E= 3.275137D-01
# MO Center= 1.9D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.571886 2 C s 72 -23.094328 3 C s
# 39 6.737799 2 C s 150 -5.807483 10 H s
# 140 -5.614317 9 H s 68 -3.658838 3 C s
# 151 -3.601063 10 H s 75 3.442776 3 C pz
# 141 -3.337826 9 H s 120 -3.186508 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.046845D-01
# MO Center= -2.7D-01, 2.5D-01, -3.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.425048 2 C s 14 4.901727 1 C s
# 10 3.917668 1 C s 35 -2.603364 2 C s
# 44 2.000261 2 C px 6 -1.887572 1 C s
# 120 -1.681687 7 H s 130 -1.640535 8 H s
# 43 -1.581681 2 C s 58 -1.437760 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.165427D-01
# MO Center= 2.0D-01, -5.5D-02, 3.9D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.951249 2 C s 68 -7.782654 3 C s
# 72 -6.776118 3 C s 64 2.983566 3 C s
# 14 -2.909992 1 C s 46 2.457714 2 C pz
# 111 1.938808 6 H s 130 -1.931519 8 H s
# 82 1.678244 3 C dxx 45 -1.615806 2 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.242857D-01
# MO Center= -5.8D-01, 3.5D-01, -3.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.691542 3 C s 120 -2.401793 7 H s
# 68 -2.211833 3 C s 140 -2.102262 9 H s
# 141 -1.917615 9 H s 45 1.858473 2 C py
# 150 1.833232 10 H s 10 1.728925 1 C s
# 130 1.734160 8 H s 16 1.482153 1 C py
#
# Vector 45 Occ=0.000000D+00 E= 4.322698D-01
# MO Center= -1.6D-01, -5.6D-02, 1.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.853401 1 C s 91 3.925895 4 H s
# 72 3.843335 3 C s 74 3.692458 3 C py
# 43 -3.224477 2 C s 73 3.088360 3 C px
# 101 -3.096665 5 H s 110 -2.643962 6 H s
# 90 2.529531 4 H s 100 -2.264015 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.774034D-01
# MO Center= 1.1D-01, -1.6D-01, -4.4D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.107027 1 C s 72 6.619380 3 C s
# 39 -5.134573 2 C s 46 -3.452958 2 C pz
# 43 -3.261014 2 C s 45 -3.240284 2 C py
# 6 -2.622074 1 C s 141 2.320659 9 H s
# 151 -2.269136 10 H s 16 2.257751 1 C py
#
# Vector 47 Occ=0.000000D+00 E= 4.839337D-01
# MO Center= 4.5D-01, -2.8D-01, 7.3D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.636162 3 C s 68 -2.609029 3 C s
# 43 -2.503691 2 C s 100 -2.336569 5 H s
# 45 2.308374 2 C py 39 -2.120631 2 C s
# 101 -1.974512 5 H s 16 -1.962559 1 C py
# 91 -1.670250 4 H s 10 1.579148 1 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.058042D-01
# MO Center= 2.5D-01, -4.1D-01, 8.6D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.893698 1 C s 39 -9.659957 2 C s
# 68 7.726549 3 C s 14 -5.923906 1 C s
# 72 -4.985049 3 C s 43 4.124090 2 C s
# 6 -2.882548 1 C s 64 -2.875690 3 C s
# 35 2.852793 2 C s 150 2.603235 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.291474D-01
# MO Center= 1.0D-02, -5.9D-02, 1.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.133438 3 C s 14 8.826330 1 C s
# 43 -6.210563 2 C s 44 4.820334 2 C px
# 72 -3.600854 3 C s 39 -2.575900 2 C s
# 64 -2.496872 3 C s 40 -2.344492 2 C px
# 15 2.314289 1 C px 17 -2.267024 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 5.398151D-01
# MO Center= 2.8D-01, -3.7D-01, 4.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.406390 1 C s 14 -2.675347 1 C s
# 71 1.785731 3 C pz 41 -1.670770 2 C py
# 111 1.534304 6 H s 68 1.399874 3 C s
# 13 -1.330325 1 C pz 40 1.303862 2 C px
# 44 -1.265317 2 C px 75 -1.094643 3 C pz
#
# Vector 51 Occ=0.000000D+00 E= 5.466635D-01
# MO Center= -1.3D-01, 2.2D-01, 3.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.514590 1 C s 39 -7.099430 2 C s
# 72 5.947726 3 C s 68 -4.040673 3 C s
# 6 -3.212154 1 C s 73 -3.191239 3 C px
# 45 2.827689 2 C py 43 -2.663722 2 C s
# 91 -2.514226 4 H s 121 2.380419 7 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.587370D-01
# MO Center= 4.8D-01, 3.8D-01, -4.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.742956 2 C s 72 -6.660350 3 C s
# 39 6.213885 2 C s 68 2.870247 3 C s
# 131 -2.545006 8 H s 140 -2.052883 9 H s
# 35 -1.908033 2 C s 46 1.913427 2 C pz
# 150 -1.880984 10 H s 12 1.557230 1 C py
#
# Vector 53 Occ=0.000000D+00 E= 5.597112D-01
# MO Center= -4.4D-02, -1.3D-02, -1.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.111086 2 C s 14 -3.721779 1 C s
# 68 -3.570692 3 C s 10 -3.099935 1 C s
# 111 -2.153517 6 H s 140 -2.049428 9 H s
# 11 1.940782 1 C px 141 1.945686 9 H s
# 15 -1.845952 1 C px 91 -1.698028 4 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.670258D-01
# MO Center= -6.6D-01, 4.2D-01, -3.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.448601 2 C s 14 -4.068505 1 C s
# 10 -3.793365 1 C s 44 -3.115666 2 C px
# 110 2.943134 6 H s 12 -2.655420 1 C py
# 121 -2.156211 7 H s 15 -2.075739 1 C px
# 11 1.999598 1 C px 40 1.954812 2 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.802458D-01
# MO Center= -8.3D-01, -1.6D-01, -1.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.278417 1 C s 14 3.403142 1 C s
# 91 -2.962669 4 H s 130 -2.834024 8 H s
# 131 2.614233 8 H s 73 -2.480242 3 C px
# 13 -2.459148 1 C pz 44 2.358246 2 C px
# 43 -2.326560 2 C s 101 2.331701 5 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.842110D-01
# MO Center= -3.8D-01, 1.5D-01, -3.7D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.964203 2 C s 43 13.143658 2 C s
# 68 -7.257481 3 C s 72 -7.128421 3 C s
# 14 -5.114722 1 C s 35 -4.444644 2 C s
# 150 -3.560873 10 H s 140 -3.492951 9 H s
# 11 -3.081209 1 C px 56 -2.431464 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.881454D-01
# MO Center= 2.2D-02, 1.3D-01, -2.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.899261 2 C s 151 -2.464141 10 H s
# 42 2.274797 2 C pz 43 -2.022912 2 C s
# 11 -1.918773 1 C px 14 1.876894 1 C s
# 15 1.560079 1 C px 13 1.467244 1 C pz
# 46 -1.410588 2 C pz 40 -1.273893 2 C px
#
# Vector 58 Occ=0.000000D+00 E= 6.126458D-01
# MO Center= 8.5D-01, -5.0D-01, 6.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.552861 5 H s 73 -4.131589 3 C px
# 90 -3.846446 4 H s 10 -2.993954 1 C s
# 69 -2.913424 3 C px 14 -2.786891 1 C s
# 17 -2.475388 1 C pz 46 2.447765 2 C pz
# 45 2.307480 2 C py 74 -2.298466 3 C py
#
# Vector 59 Occ=0.000000D+00 E= 6.280608D-01
# MO Center= 5.6D-01, -3.2D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.943039 2 C s 14 -12.235521 1 C s
# 39 12.001689 2 C s 68 -7.354076 3 C s
# 10 -4.694406 1 C s 150 -3.271824 10 H s
# 71 2.896620 3 C pz 69 2.806475 3 C px
# 44 -2.640920 2 C px 41 -2.530058 2 C py
#
# Vector 60 Occ=0.000000D+00 E= 6.442404D-01
# MO Center= 2.2D-01, -1.2D-01, 1.3D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.612653 1 C s 43 -10.292747 2 C s
# 10 8.966531 1 C s 72 7.745002 3 C s
# 39 7.305224 2 C s 68 -7.339001 3 C s
# 40 4.180455 2 C px 70 -3.341510 3 C py
# 110 -3.040769 6 H s 130 -2.922159 8 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.891644D-01
# MO Center= -5.4D-01, 2.3D-01, -1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.480536 3 C s 14 -12.616879 1 C s
# 43 -12.340864 2 C s 10 5.361821 1 C s
# 68 -4.240215 3 C s 120 3.451672 7 H s
# 130 3.309038 8 H s 11 3.175164 1 C px
# 44 -3.037737 2 C px 75 -2.861658 3 C pz
#
# Vector 62 Occ=0.000000D+00 E= 7.319744D-01
# MO Center= 1.8D-02, 2.1D-01, -3.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.062936 2 C s 39 -15.180118 2 C s
# 72 -14.357505 3 C s 14 -14.283014 1 C s
# 10 9.655933 1 C s 35 4.332328 2 C s
# 68 3.853033 3 C s 40 3.752355 2 C px
# 15 -3.335791 1 C px 140 -3.167200 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.784690D-01
# MO Center= -6.7D-02, 5.5D-02, -2.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.729151 2 C s 39 -4.628075 2 C s
# 72 -3.630491 3 C s 14 -3.512853 1 C s
# 68 2.464777 3 C s 10 2.451478 1 C s
# 12 -1.934822 1 C py 41 1.655939 2 C py
# 69 1.642273 3 C px 99 -1.543571 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.870936D-01
# MO Center= -1.0D-01, 2.2D-01, 2.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.830241 2 C s 14 -6.034480 1 C s
# 39 -5.267210 2 C s 10 3.791545 1 C s
# 72 -2.535045 3 C s 42 -1.872832 2 C pz
# 13 1.768770 1 C pz 70 1.559652 3 C py
# 6 -1.348262 1 C s 69 1.333188 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.384865D-01
# MO Center= -5.1D-01, 4.2D-02, -3.9D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.893278 3 C s 72 -2.867095 3 C s
# 43 2.825417 2 C s 10 -1.840826 1 C s
# 42 -1.143137 2 C pz 40 -1.028332 2 C px
# 45 -0.969113 2 C py 150 -0.928412 10 H s
# 13 0.908674 1 C pz 69 0.696540 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.029295D-01
# MO Center= 2.1D-01, -3.4D-01, 3.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.617569 3 C s 43 -3.179152 2 C s
# 68 -2.838559 3 C s 10 2.717295 1 C s
# 70 1.827338 3 C py 69 1.746248 3 C px
# 89 1.745648 4 H s 41 -1.296220 2 C py
# 91 -1.253424 4 H s 73 -1.094652 3 C px
#
# Vector 67 Occ=0.000000D+00 E= 9.239019D-01
# MO Center= 3.7D-01, -4.5D-01, 4.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.795751 2 C s 69 2.674707 3 C px
# 40 -2.396801 2 C px 72 -2.128726 3 C s
# 10 -2.039712 1 C s 99 -1.932308 5 H s
# 101 1.688411 5 H s 73 -1.525911 3 C px
# 44 1.379693 2 C px 70 1.327473 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 9.349044D-01
# MO Center= 2.1D-01, -1.0D-01, 2.7D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.846543 2 C s 41 -1.516557 2 C py
# 43 -1.512915 2 C s 42 1.382271 2 C pz
# 71 1.375671 3 C pz 10 -0.981645 1 C s
# 13 -0.895710 1 C pz 68 -0.836305 3 C s
# 119 0.832039 7 H s 101 0.819286 5 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.676893D-01
# MO Center= 4.0D-01, -4.2D-01, 4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.188932 2 C s 39 2.658353 2 C s
# 72 -2.413588 3 C s 10 -1.810982 1 C s
# 40 -1.255987 2 C px 11 -1.220027 1 C px
# 44 1.149038 2 C px 74 -1.135405 3 C py
# 35 -1.045964 2 C s 109 -1.047528 6 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.008133D+00
# MO Center= -1.4D-02, -1.5D-01, 4.5D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.571752 2 C s 14 3.111112 1 C s
# 43 -2.313666 2 C s 12 1.878171 1 C py
# 41 -1.792011 2 C py 10 -1.529176 1 C s
# 129 1.427909 8 H s 56 -1.405240 2 C dyy
# 35 -1.360298 2 C s 139 1.280540 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.046844D+00
# MO Center= 4.5D-02, 1.6D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.400001 3 C s 39 -4.340385 2 C s
# 41 2.566551 2 C py 69 -1.923548 3 C px
# 71 -1.680217 3 C pz 73 1.673340 3 C px
# 13 -1.444530 1 C pz 43 1.444810 2 C s
# 64 -1.409540 3 C s 40 1.392055 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.070907D+00
# MO Center= 3.7D-01, -1.0D-01, 4.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.067773 2 C s 10 -4.418541 1 C s
# 68 -2.373563 3 C s 14 2.341889 1 C s
# 70 -1.600734 3 C py 6 1.575563 1 C s
# 41 1.451364 2 C py 35 -1.433427 2 C s
# 72 -1.427609 3 C s 140 -1.383202 9 H s
#
# Vector 73 Occ=0.000000D+00 E= 1.119786D+00
# MO Center= -4.7D-01, 1.3D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.537361 1 C s 43 -3.474274 2 C s
# 14 3.284284 1 C s 68 3.214658 3 C s
# 39 -2.924857 2 C s 6 -2.781663 1 C s
# 29 -2.348019 1 C dzz 40 -2.222717 2 C px
# 27 -2.093085 1 C dyy 41 1.604141 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 1.130386D+00
# MO Center= -5.4D-01, 2.0D-01, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.619350 2 C s 42 5.096183 2 C pz
# 68 -4.858977 3 C s 13 -3.980177 1 C pz
# 72 2.892792 3 C s 70 -2.149264 3 C py
# 119 1.950554 7 H s 12 -1.902692 1 C py
# 149 1.864345 10 H s 43 -1.714043 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.153777D+00
# MO Center= -2.2D-01, 2.0D-01, -1.4D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.616438 2 C s 43 -3.501863 2 C s
# 42 3.394291 2 C pz 72 3.202314 3 C s
# 12 2.743722 1 C py 41 -2.526842 2 C py
# 64 -2.192755 3 C s 45 2.123253 2 C py
# 82 -1.906438 3 C dxx 87 -1.264838 3 C dzz
#
# Vector 76 Occ=0.000000D+00 E= 1.168124D+00
# MO Center= -2.9D-01, 2.8D-01, -2.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.173858 3 C s 64 -2.435080 3 C s
# 82 -1.709297 3 C dxx 85 -1.506195 3 C dyy
# 87 -1.419683 3 C dzz 120 1.385685 7 H s
# 72 -1.118611 3 C s 14 -1.019114 1 C s
# 12 -0.957112 1 C py 26 -0.922447 1 C dxz
#
# Vector 77 Occ=0.000000D+00 E= 1.195550D+00
# MO Center= -7.2D-02, 1.8D-02, -1.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.675792 1 C s 41 -3.035283 2 C py
# 72 2.588952 3 C s 68 -2.433964 3 C s
# 43 -2.141179 2 C s 29 -1.798436 1 C dzz
# 11 1.694115 1 C px 139 1.513630 9 H s
# 6 -1.497502 1 C s 42 -1.492223 2 C pz
#
# Vector 78 Occ=0.000000D+00 E= 1.209075D+00
# MO Center= -2.3D-01, 8.8D-02, -1.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.877337 3 C s 10 -3.840112 1 C s
# 43 -3.470202 2 C s 64 -2.725313 3 C s
# 14 2.448241 1 C s 87 -1.884206 3 C dzz
# 6 1.862268 1 C s 41 -1.761465 2 C py
# 45 1.705803 2 C py 27 1.665532 1 C dyy
#
# Vector 79 Occ=0.000000D+00 E= 1.220413D+00
# MO Center= 1.1D-01, -3.9D-02, 9.0D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.536465 3 C s 43 -3.686420 2 C s
# 14 3.577628 1 C s 71 -2.588722 3 C pz
# 39 -2.406036 2 C s 41 1.962957 2 C py
# 149 1.964107 10 H s 10 -1.692348 1 C s
# 64 -1.641373 3 C s 85 -1.624335 3 C dyy
#
# Vector 80 Occ=0.000000D+00 E= 1.254215D+00
# MO Center= -3.9D-01, -5.6D-02, 1.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.041544 1 C s 39 -4.601758 2 C s
# 11 4.067156 1 C px 43 -3.795570 2 C s
# 68 2.933970 3 C s 6 -2.836039 1 C s
# 27 -2.555554 1 C dyy 72 2.374022 3 C s
# 29 -2.232010 1 C dzz 71 -1.776841 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.282617D+00
# MO Center= 2.6D-01, -4.7D-03, 8.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.766918 1 C s 40 3.684813 2 C px
# 43 -3.220870 2 C s 14 2.129606 1 C s
# 11 2.003456 1 C px 90 -1.858819 4 H s
# 24 1.752615 1 C dxx 73 -1.552534 3 C px
# 39 -1.525736 2 C s 72 1.495997 3 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.304534D+00
# MO Center= -3.1D-01, -3.8D-04, -1.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.241116 3 C s 39 -9.203383 2 C s
# 72 -5.483031 3 C s 10 -3.675221 1 C s
# 69 -2.747508 3 C px 71 -2.734459 3 C pz
# 41 2.546290 2 C py 42 -2.387967 2 C pz
# 13 -2.242133 1 C pz 14 2.229122 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.339947D+00
# MO Center= -2.1D-01, 2.7D-01, -3.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.016522 2 C px 39 -2.563127 2 C s
# 10 2.195838 1 C s 44 -1.619240 2 C px
# 58 1.619905 2 C dzz 54 1.458801 2 C dxy
# 85 -1.444821 3 C dyy 24 1.385437 1 C dxx
# 120 -1.297456 7 H s 150 1.258566 10 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.358212D+00
# MO Center= 2.8D-01, 1.4D-01, -1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.588518 2 C s 43 -4.542793 2 C s
# 35 -3.373078 2 C s 40 -2.642647 2 C px
# 56 -2.602146 2 C dyy 53 -2.148464 2 C dxx
# 58 -1.826928 2 C dzz 57 -1.812208 2 C dyz
# 109 1.717818 6 H s 14 1.608861 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.386227D+00
# MO Center= -3.4D-01, 2.0D-01, -5.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.499894 2 C s 99 2.402004 5 H s
# 82 -2.233187 3 C dxx 41 -2.124887 2 C py
# 14 -1.896434 1 C s 11 -1.834587 1 C px
# 64 -1.661527 3 C s 150 -1.606942 10 H s
# 110 1.567287 6 H s 12 -1.376302 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 1.408206D+00
# MO Center= 5.2D-02, -1.6D-01, 2.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.891348 3 C s 10 3.366364 1 C s
# 64 -3.060236 3 C s 87 -2.675903 3 C dzz
# 109 2.384255 6 H s 82 -2.216416 3 C dxx
# 29 -2.142312 1 C dzz 85 -2.083619 3 C dyy
# 39 -1.992017 2 C s 72 -1.925794 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.419301D+00
# MO Center= 3.0D-01, 2.2D-01, 3.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.361705 2 C s 43 3.676809 2 C s
# 72 -2.628877 3 C s 11 -2.455365 1 C px
# 140 -2.440076 9 H s 41 2.373061 2 C py
# 100 1.972765 5 H s 24 -1.858338 1 C dxx
# 58 -1.811906 2 C dzz 69 -1.741805 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.454361D+00
# MO Center= 2.6D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.760714 1 C s 43 -5.568522 2 C s
# 39 -5.278170 2 C s 6 -3.536382 1 C s
# 29 -3.502084 1 C dzz 119 3.211747 7 H s
# 72 2.997624 3 C s 89 -2.163322 4 H s
# 24 -2.087036 1 C dxx 100 1.908541 5 H s
#
# Vector 89 Occ=0.000000D+00 E= 1.457272D+00
# MO Center= -6.3D-01, 2.6D-01, 1.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.158530 2 C s 43 3.256284 2 C s
# 119 2.912473 7 H s 14 -2.802363 1 C s
# 13 -2.459933 1 C pz 120 2.050492 7 H s
# 27 2.037580 1 C dyy 129 -1.950633 8 H s
# 109 -1.874977 6 H s 149 -1.827059 10 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.465572D+00
# MO Center= 8.4D-02, 1.5D-01, -2.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.821737 2 C s 10 -6.542834 1 C s
# 43 3.940960 2 C s 68 -3.306037 3 C s
# 58 -2.700955 2 C dzz 35 -2.451968 2 C s
# 83 -2.238811 3 C dxy 57 2.118570 2 C dyz
# 110 1.992151 6 H s 72 -1.975020 3 C s
#
# Vector 91 Occ=0.000000D+00 E= 1.476735D+00
# MO Center= -2.2D-01, -3.8D-02, 1.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.886000 2 C s 10 -4.726740 1 C s
# 72 -3.915087 3 C s 129 -2.526003 8 H s
# 27 2.387173 1 C dyy 89 -2.392021 4 H s
# 28 2.176917 1 C dyz 6 1.973856 1 C s
# 90 -1.962154 4 H s 12 -1.752878 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.505197D+00
# MO Center= 4.3D-01, -4.0D-01, 4.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.884809 2 C s 10 7.767120 1 C s
# 68 7.421261 3 C s 6 -4.067635 1 C s
# 27 -3.652159 1 C dyy 56 3.636245 2 C dyy
# 35 3.477605 2 C s 129 3.415410 8 H s
# 24 -2.580449 1 C dxx 53 2.277873 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.521648D+00
# MO Center= 1.3D-01, 1.8D-01, -2.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.288803 2 C s 14 -8.808062 1 C s
# 68 -6.189997 3 C s 39 4.913830 2 C s
# 10 3.594643 1 C s 6 -3.228340 1 C s
# 40 2.846969 2 C px 140 -2.582705 9 H s
# 15 -2.404169 1 C px 150 -2.206768 10 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.554885D+00
# MO Center= 1.6D-01, 4.0D-02, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.817618 2 C s 72 -9.651239 3 C s
# 10 6.981663 1 C s 39 -6.262527 2 C s
# 68 6.173743 3 C s 35 5.249047 2 C s
# 58 4.329832 2 C dzz 149 -4.344504 10 H s
# 53 3.470520 2 C dxx 85 -3.463732 3 C dyy
#
# Vector 95 Occ=0.000000D+00 E= 1.569098D+00
# MO Center= -3.0D-01, 1.4D-01, -6.1D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.997330 1 C s 68 -5.537407 3 C s
# 72 3.318821 3 C s 14 3.189681 1 C s
# 39 -2.603791 2 C s 43 -2.600070 2 C s
# 25 -1.975842 1 C dxy 110 -1.931629 6 H s
# 119 -1.909460 7 H s 54 -1.879400 2 C dxy
#
# Vector 96 Occ=0.000000D+00 E= 1.596780D+00
# MO Center= -4.9D-01, 3.6D-02, -2.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.693074 1 C s 139 -3.813607 9 H s
# 54 3.430278 2 C dxy 25 3.297174 1 C dxy
# 39 -3.147508 2 C s 43 2.777187 2 C s
# 56 2.639482 2 C dyy 35 2.376354 2 C s
# 27 -2.259065 1 C dyy 6 -2.213304 1 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.634062D+00
# MO Center= -4.8D-01, 1.8D-01, -2.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.233827 2 C s 14 9.277798 1 C s
# 35 -5.594775 2 C s 43 -4.635079 2 C s
# 6 4.395325 1 C s 56 -4.114141 2 C dyy
# 58 -4.096432 2 C dzz 53 -3.996752 2 C dxx
# 68 -3.956404 3 C s 109 -3.233705 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.700032D+00
# MO Center= -2.7D-03, -3.6D-01, 1.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.320167 2 C s 99 5.323345 5 H s
# 72 -5.085191 3 C s 82 -4.773592 3 C dxx
# 39 -4.366337 2 C s 68 4.204642 3 C s
# 64 -3.924396 3 C s 56 3.686626 2 C dyy
# 139 -3.458404 9 H s 35 3.233079 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.752059D+00
# MO Center= 2.2D-01, 1.4D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.171530 2 C s 55 -4.286098 2 C dxz
# 89 -4.119071 4 H s 72 -4.053791 3 C s
# 26 -3.436374 1 C dxz 68 3.341059 3 C s
# 83 2.956417 3 C dxy 42 -2.630041 2 C pz
# 6 2.459253 1 C s 85 2.468350 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.588730D+00
# MO Center= -7.5D-01, 2.1D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.689706 8 H s 119 2.489708 7 H s
# 139 -2.159868 9 H s 149 1.814228 10 H s
# 12 -1.759342 1 C py 41 1.702176 2 C py
# 13 -1.240831 1 C pz 16 1.198935 1 C py
# 42 1.083308 2 C pz 45 -1.017374 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.664865D+00
# MO Center= -4.5D-01, 3.0D-01, -1.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.094350 2 C s 72 -5.012373 3 C s
# 39 -4.114012 2 C s 109 -3.178679 6 H s
# 99 -2.394022 5 H s 14 -2.110059 1 C s
# 139 1.434088 9 H s 13 -1.390198 1 C pz
# 68 1.336720 3 C s 74 -1.321840 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.732232D+00
# MO Center= 6.2D-01, -5.1D-01, 4.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.338922 4 H s 72 2.880799 3 C s
# 99 2.625740 5 H s 64 -2.282632 3 C s
# 39 -2.230562 2 C s 10 1.464451 1 C s
# 82 -1.438617 3 C dxx 85 -1.296004 3 C dyy
# 43 -1.272190 2 C s 70 1.243675 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.757572D+00
# MO Center= 4.9D-01, -2.5D-01, 2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.656438 1 C s 43 -2.628948 2 C s
# 39 2.463500 2 C s 109 2.070029 6 H s
# 149 -2.059179 10 H s 10 -1.977277 1 C s
# 119 1.396414 7 H s 99 -1.039670 5 H s
# 71 0.859388 3 C pz 67 -0.827782 3 C pz
#
# Vector 104 Occ=0.000000D+00 E= 2.814439D+00
# MO Center= 4.3D-01, -2.9D-01, 3.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.381199 2 C s 89 -3.362438 4 H s
# 139 3.256998 9 H s 14 -3.221972 1 C s
# 129 -1.894638 8 H s 72 -1.829565 3 C s
# 99 1.810901 5 H s 109 -1.619946 6 H s
# 69 -1.596566 3 C px 73 1.493605 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.871446D+00
# MO Center= 2.3D-01, 4.6D-02, 7.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -1.975728 5 H s 14 1.898865 1 C s
# 109 1.881398 6 H s 139 1.793332 9 H s
# 149 -1.795987 10 H s 41 -1.733873 2 C py
# 43 -1.712009 2 C s 69 1.694011 3 C px
# 119 1.600220 7 H s 73 -1.295319 3 C px
#
# Vector 106 Occ=0.000000D+00 E= 2.879812D+00
# MO Center= 7.7D-02, 3.6D-01, -6.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.628505 10 H s 43 2.938565 2 C s
# 139 2.813790 9 H s 39 -2.726939 2 C s
# 119 -1.808083 7 H s 109 1.364351 6 H s
# 148 -1.189971 10 H s 13 1.156473 1 C pz
# 35 -1.152460 2 C s 99 -1.153190 5 H s
#
# Vector 107 Occ=0.000000D+00 E= 2.929050D+00
# MO Center= -9.5D-02, -1.1D-01, 2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.839038 1 C s 43 -4.053306 2 C s
# 99 3.520147 5 H s 119 3.044512 7 H s
# 129 3.044911 8 H s 64 -2.562652 3 C s
# 10 -1.937192 1 C s 35 1.919712 2 C s
# 53 1.759723 2 C dxx 6 -1.739422 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.004938D+00
# MO Center= -4.4D-02, -7.3D-02, 8.6D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.095297 8 H s 89 2.072759 4 H s
# 119 -1.601539 7 H s 10 1.433189 1 C s
# 64 -1.394685 3 C s 149 -1.210865 10 H s
# 6 1.193357 1 C s 99 1.145969 5 H s
# 86 1.108877 3 C dyz 109 -1.083032 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.093764D+00
# MO Center= 7.6D-02, 5.7D-02, -4.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.500142 2 C s 72 -2.414465 3 C s
# 109 -2.351895 6 H s 14 -1.785043 1 C s
# 89 -1.627009 4 H s 99 -1.573913 5 H s
# 86 -1.053485 3 C dyz 68 0.896981 3 C s
# 64 0.882981 3 C s 13 -0.876170 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.188666D+00
# MO Center= -6.1D-01, 1.3D-01, -3.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 1.869504 7 H s 13 -1.225130 1 C pz
# 39 -1.227389 2 C s 129 -1.180876 8 H s
# 109 -1.044354 6 H s 26 1.003070 1 C dxz
# 149 1.002544 10 H s 28 -0.885188 1 C dyz
# 41 0.887941 2 C py 72 -0.885139 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.217103D+00
# MO Center= -3.9D-01, -5.1D-02, -3.0D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.334118 3 C s 129 -1.294034 8 H s
# 43 -1.217650 2 C s 25 1.197126 1 C dxy
# 109 1.201428 6 H s 39 1.171326 2 C s
# 19 -0.913139 1 C dxy 10 -0.887668 1 C s
# 12 -0.869341 1 C py 119 0.839104 7 H s
#
# Vector 112 Occ=0.000000D+00 E= 3.244599D+00
# MO Center= 2.9D-01, 1.2D-03, -8.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.262822 4 H s 139 1.742652 9 H s
# 129 1.409243 8 H s 10 -1.016922 1 C s
# 149 -1.021902 10 H s 39 -1.013445 2 C s
# 70 0.899087 3 C py 42 -0.868662 2 C pz
# 41 -0.839717 2 C py 83 -0.821035 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.289617D+00
# MO Center= 5.1D-01, -2.1D-01, 2.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.710205 1 C s 43 -1.394098 2 C s
# 84 1.390892 3 C dxz 39 -1.351211 2 C s
# 119 -1.295164 7 H s 14 1.274144 1 C s
# 149 -1.073973 10 H s 78 -0.984602 3 C dxz
# 40 0.823177 2 C px 53 0.749966 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.311067D+00
# MO Center= 6.0D-01, -4.4D-01, 3.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.975648 1 C s 68 -1.752088 3 C s
# 72 1.504061 3 C s 64 1.281072 3 C s
# 83 -1.137149 3 C dxy 6 -1.112169 1 C s
# 77 1.103238 3 C dxy 40 1.023293 2 C px
# 82 0.957871 3 C dxx 27 -0.887167 1 C dyy
#
# Vector 115 Occ=0.000000D+00 E= 3.374304D+00
# MO Center= 5.4D-01, -3.6D-01, 4.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.802083 1 C s 149 -1.560927 10 H s
# 42 -1.358829 2 C pz 41 -1.088736 2 C py
# 99 0.961575 5 H s 39 -0.926318 2 C s
# 129 -0.922646 8 H s 40 0.895000 2 C px
# 100 -0.766634 5 H s 79 -0.760898 3 C dyy
#
# Vector 116 Occ=0.000000D+00 E= 3.415715D+00
# MO Center= 3.0D-01, -2.4D-01, 3.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.301368 3 C s 39 -2.366225 2 C s
# 72 -2.375184 3 C s 10 -2.186836 1 C s
# 42 -2.139411 2 C pz 6 1.475543 1 C s
# 149 -1.358505 10 H s 43 1.257667 2 C s
# 27 1.165898 1 C dyy 69 -1.090307 3 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.453561D+00
# MO Center= -3.9D-01, 2.2D-01, -2.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.466293 2 C s 10 -5.265312 1 C s
# 11 -3.605395 1 C px 40 -3.384660 2 C px
# 53 1.738316 2 C dxx 7 -1.715985 1 C px
# 24 -1.654142 1 C dxx 36 -1.452056 2 C px
# 72 -1.340349 3 C s 44 1.277026 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.478572D+00
# MO Center= -2.9D-01, 2.6D-02, -9.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.789107 5 H s 10 -1.573789 1 C s
# 129 -1.483245 8 H s 89 1.326061 4 H s
# 25 1.271013 1 C dxy 83 -1.241203 3 C dxy
# 8 -1.232193 1 C py 149 -1.171925 10 H s
# 64 -1.145589 3 C s 65 -1.146710 3 C px
#
# Vector 119 Occ=0.000000D+00 E= 3.491757D+00
# MO Center= 1.2D-01, -1.8D-01, 2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.889665 3 C s 39 -2.362801 2 C s
# 41 2.131977 2 C py 129 -1.769931 8 H s
# 66 1.475756 3 C py 71 -1.351790 3 C pz
# 6 1.329268 1 C s 27 1.330782 1 C dyy
# 38 -1.232418 2 C pz 109 -1.216874 6 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.543754D+00
# MO Center= -6.4D-01, 2.2D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.042638 3 C s 43 -2.578023 2 C s
# 42 1.771795 2 C pz 13 -1.578965 1 C pz
# 139 1.556718 9 H s 26 -1.527702 1 C dxz
# 99 1.498224 5 H s 28 -1.271989 1 C dyz
# 37 -1.274693 2 C py 41 -1.246259 2 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.561464D+00
# MO Center= -6.3D-01, 2.6D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.614266 7 H s 9 -2.223555 1 C pz
# 129 -1.919793 8 H s 8 -1.666901 1 C py
# 72 1.596594 3 C s 13 -1.584357 1 C pz
# 57 -1.438441 2 C dyz 127 -1.191556 7 H pz
# 41 -1.003443 2 C py 89 0.995003 4 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.576234D+00
# MO Center= 1.2D-02, 1.2D-01, -2.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.820370 9 H s 41 -2.503564 2 C py
# 37 -2.068652 2 C py 149 -1.974112 10 H s
# 89 1.417237 4 H s 72 1.260080 3 C s
# 129 1.190941 8 H s 12 1.173481 1 C py
# 69 1.170944 3 C px 38 -1.080546 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 3.632280D+00
# MO Center= -1.7D-01, 2.5D-01, -2.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.620802 2 C dxy 109 -2.543873 6 H s
# 28 -1.939952 1 C dyz 9 -1.669362 1 C pz
# 149 -1.462556 10 H s 25 1.360350 1 C dxy
# 58 1.316311 2 C dzz 35 1.244508 2 C s
# 6 1.197319 1 C s 48 -1.190964 2 C dxy
#
# Vector 124 Occ=0.000000D+00 E= 3.647594D+00
# MO Center= 4.8D-02, 7.7D-02, -8.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.691823 2 C s 68 -2.331089 3 C s
# 129 -1.996251 8 H s 55 1.882313 2 C dxz
# 149 -1.875624 10 H s 54 -1.757731 2 C dxy
# 70 -1.597644 3 C py 58 1.553183 2 C dzz
# 43 1.534380 2 C s 40 1.500108 2 C px
#
# Vector 125 Occ=0.000000D+00 E= 3.650187D+00
# MO Center= -2.3D-02, 1.4D-01, -2.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -3.060983 9 H s 119 -2.932867 7 H s
# 6 2.872577 1 C s 56 2.480336 2 C dyy
# 29 2.345835 1 C dzz 35 2.220831 2 C s
# 40 2.142979 2 C px 14 -1.922559 1 C s
# 39 1.601084 2 C s 109 -1.557056 6 H s
#
# Vector 126 Occ=0.000000D+00 E= 3.671825D+00
# MO Center= -4.6D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.167445 6 H s 129 -2.781110 8 H s
# 28 2.268374 1 C dyz 8 -2.202749 1 C py
# 9 1.720330 1 C pz 25 1.723248 1 C dxy
# 12 -1.575289 1 C py 57 -1.423753 2 C dyz
# 26 -1.395173 1 C dxz 89 -1.229000 4 H s
#
# Vector 127 Occ=0.000000D+00 E= 3.765936D+00
# MO Center= -1.7D-01, -8.5D-03, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.596917 2 C s 99 -3.600545 5 H s
# 82 2.963930 3 C dxx 64 2.432676 3 C s
# 72 -2.400944 3 C s 57 1.916788 2 C dyz
# 119 1.673757 7 H s 89 -1.656920 4 H s
# 84 1.324560 3 C dxz 109 1.282590 6 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.799115D+00
# MO Center= 3.7D-01, 3.3D-02, 7.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.310970 4 H s 55 3.087024 2 C dxz
# 85 -2.340939 3 C dyy 83 -2.301236 3 C dxy
# 149 2.239985 10 H s 64 -1.945230 3 C s
# 84 1.551046 3 C dxz 66 1.367803 3 C py
# 109 1.317914 6 H s 35 -1.234518 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.825556D+00
# MO Center= -1.0D+00, 1.1D-01, -1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.171006 2 C s 99 -2.272434 5 H s
# 72 -2.167691 3 C s 82 1.641755 3 C dxx
# 64 1.291759 3 C s 14 -1.187330 1 C s
# 39 -1.088367 2 C s 65 1.013411 3 C px
# 84 0.987350 3 C dxz 57 0.856792 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.885597D+00
# MO Center= -2.6D-02, 2.0D-01, -3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.536611 2 C s 14 -5.363416 1 C s
# 72 -2.036948 3 C s 11 1.556796 1 C px
# 40 1.359466 2 C px 140 -1.341645 9 H s
# 7 1.306277 1 C px 15 -1.281452 1 C px
# 36 1.176354 2 C px 139 -1.137791 9 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.944201D+00
# MO Center= 2.7D-01, 8.5D-02, -4.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.208471 5 H s 139 -1.129254 9 H s
# 37 0.999950 2 C py 149 0.919965 10 H s
# 65 -0.782755 3 C px 39 0.761135 2 C s
# 26 0.709326 1 C dxz 82 -0.694908 3 C dxx
# 58 -0.674685 2 C dzz 55 0.632898 2 C dxz
#
# Vector 132 Occ=0.000000D+00 E= 3.948506D+00
# MO Center= 5.1D-01, -4.7D-01, 3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.513068 2 C s 72 -1.434867 3 C s
# 14 -0.983512 1 C s 139 -0.959928 9 H s
# 39 0.763758 2 C s 41 0.751631 2 C py
# 10 -0.671801 1 C s 84 -0.652543 3 C dxz
# 104 -0.635532 5 H pz 9 -0.628041 1 C pz
#
# Vector 133 Occ=0.000000D+00 E= 3.982858D+00
# MO Center= 6.7D-01, -3.6D-01, 3.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.403671 2 C s 103 -0.636112 5 H py
# 26 -0.630498 1 C dxz 139 -0.632152 9 H s
# 14 -0.626236 1 C s 94 -0.621743 4 H pz
# 97 0.578571 4 H pz 119 0.568667 7 H s
# 72 -0.565187 3 C s 106 0.554275 5 H py
#
# Vector 134 Occ=0.000000D+00 E= 3.990500D+00
# MO Center= 7.2D-01, -5.6D-01, 4.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.679317 1 C s 43 -0.922588 2 C s
# 39 -0.875820 2 C s 82 0.737705 3 C dxx
# 99 -0.711054 5 H s 94 0.642299 4 H pz
# 89 -0.625385 4 H s 78 0.615952 3 C dxz
# 57 0.611718 2 C dyz 107 0.541239 5 H pz
#
# Vector 135 Occ=0.000000D+00 E= 4.004619D+00
# MO Center= 6.3D-01, 4.6D-02, 1.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.832824 1 C s 39 1.712006 2 C s
# 43 -1.493485 2 C s 83 -1.135615 3 C dxy
# 89 1.132013 4 H s 85 -0.821571 3 C dyy
# 64 -0.802746 3 C s 99 0.757788 5 H s
# 44 0.679074 2 C px 35 -0.669820 2 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.053780D+00
# MO Center= -4.2D-01, 2.0D-01, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.104236 2 C dxz 43 -1.078296 2 C s
# 14 1.035602 1 C s 99 0.849769 5 H s
# 84 -0.793155 3 C dxz 109 -0.782857 6 H s
# 44 0.673100 2 C px 57 -0.631400 2 C dyz
# 112 -0.614693 6 H px 68 -0.608270 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.065122D+00
# MO Center= -5.5D-01, 2.4D-01, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.321345 1 C s 41 0.795917 2 C py
# 150 0.708189 10 H s 43 -0.701115 2 C s
# 140 -0.694467 9 H s 145 0.673855 9 H px
# 42 0.645108 2 C pz 45 0.630490 2 C py
# 54 -0.621730 2 C dxy 135 0.613334 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.115489D+00
# MO Center= 2.4D-01, -5.9D-02, 4.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.309208 2 C s 68 -2.128309 3 C s
# 35 -1.211456 2 C s 43 -1.143027 2 C s
# 70 -0.996329 3 C py 71 0.987271 3 C pz
# 72 0.853771 3 C s 42 0.806721 2 C pz
# 64 0.810177 3 C s 12 -0.771578 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.137444D+00
# MO Center= -8.0D-01, 1.5D-01, -2.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.044612 1 C s 28 -0.876221 1 C dyz
# 40 -0.869143 2 C px 72 -0.740236 3 C s
# 13 0.723825 1 C pz 70 0.700378 3 C py
# 11 -0.671600 1 C px 99 0.661319 5 H s
# 109 -0.650303 6 H s 137 -0.647165 8 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.145572D+00
# MO Center= -8.5D-01, 9.9D-02, -4.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -1.131694 1 C s 41 -1.069808 2 C py
# 72 1.045823 3 C s 13 1.040075 1 C pz
# 68 -0.928515 3 C s 39 0.727916 2 C s
# 11 0.687790 1 C px 116 -0.682640 6 H py
# 139 0.670541 9 H s 71 0.665848 3 C pz
#
# Vector 141 Occ=0.000000D+00 E= 4.176900D+00
# MO Center= 8.9D-02, 2.3D-01, -2.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.093829 2 C s 39 1.901236 2 C s
# 72 -1.814300 3 C s 42 -1.287414 2 C pz
# 14 1.196713 1 C s 10 -1.057393 1 C s
# 11 -0.928023 1 C px 89 0.921688 4 H s
# 109 -0.865985 6 H s 83 -0.847021 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.220094D+00
# MO Center= -4.4D-02, 1.2D-01, -1.7D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.470882 2 C s 10 -1.819074 1 C s
# 68 -1.718728 3 C s 41 -1.184336 2 C py
# 69 1.089892 3 C px 14 -0.940041 1 C s
# 35 -0.913601 2 C s 42 0.914714 2 C pz
# 40 -0.890566 2 C px 12 0.874143 1 C py
#
# Vector 143 Occ=0.000000D+00 E= 4.246211D+00
# MO Center= -7.8D-02, 2.6D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.263754 2 C s 68 -2.621763 3 C s
# 14 1.406007 1 C s 43 1.315967 2 C s
# 99 1.160446 5 H s 11 -1.040397 1 C px
# 42 1.014733 2 C pz 83 -0.910566 3 C dxy
# 89 0.894152 4 H s 41 -0.821303 2 C py
#
# Vector 144 Occ=0.000000D+00 E= 4.332714D+00
# MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.952145 1 C s 99 1.448016 5 H s
# 43 1.380728 2 C s 82 -1.304183 3 C dxx
# 14 1.259703 1 C s 129 -1.218172 8 H s
# 40 -1.196524 2 C px 119 -1.166504 7 H s
# 109 -1.116202 6 H s 7 -1.090384 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.538599D+00
# MO Center= 2.8D-01, -1.7D-01, 1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.436846 2 C s 72 -2.208615 3 C s
# 68 2.118279 3 C s 14 1.503397 1 C s
# 89 -1.394971 4 H s 99 -1.334164 5 H s
# 83 1.075608 3 C dxy 39 -1.039966 2 C s
# 150 -0.887374 10 H s 140 -0.823315 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.818834D+00
# MO Center= -7.9D-02, -4.4D-02, -1.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.341451 2 C s 14 -2.002144 1 C s
# 36 -1.567336 2 C px 7 -1.355147 1 C px
# 39 -1.127938 2 C s 24 -0.944136 1 C dxx
# 68 0.911985 3 C s 6 -0.879641 1 C s
# 53 0.821029 2 C dxx 40 -0.738934 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.935876D+00
# MO Center= 5.3D-01, -1.3D-01, -1.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.557710 2 C s 72 -2.241227 3 C s
# 14 -2.140482 1 C s 35 1.313314 2 C s
# 38 1.201243 2 C pz 64 -1.201832 3 C s
# 58 1.051488 2 C dzz 10 0.988157 1 C s
# 82 -0.968703 3 C dxx 56 0.939822 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.026327D+00
# MO Center= 1.1D+00, -7.6D-01, 8.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.096229 5 H s 65 1.057947 3 C px
# 90 -1.002224 4 H s 73 -0.853364 3 C px
# 102 0.856684 5 H px 66 0.782249 3 C py
# 78 0.758547 3 C dxz 93 0.736864 4 H py
# 89 0.697214 4 H s 79 -0.559746 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.058206D+00
# MO Center= -9.9D-02, 3.4D-01, -3.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.222117 2 C py 139 -1.160998 9 H s
# 149 0.962584 10 H s 8 0.928111 1 C py
# 129 0.818908 8 H s 143 0.787197 9 H py
# 54 0.714820 2 C dxy 140 0.660643 9 H s
# 45 -0.611611 2 C py 133 0.609848 8 H py
#
# Vector 150 Occ=0.000000D+00 E= 5.104868D+00
# MO Center= -1.3D+00, 5.9D-01, -2.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.114033 2 C s 72 -2.260416 3 C s
# 9 -1.467760 1 C pz 39 -1.127592 2 C s
# 22 -1.103274 1 C dyz 55 -1.036608 2 C dxz
# 20 0.959201 1 C dxz 109 -0.963864 6 H s
# 119 0.834772 7 H s 124 -0.790140 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 5.109155D+00
# MO Center= -6.0D-01, 1.7D-01, -3.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.494322 2 C s 8 1.177974 1 C py
# 72 -0.967136 3 C s 19 -0.813490 1 C dxy
# 54 0.730943 2 C dxy 133 0.729605 8 H py
# 109 -0.666569 6 H s 129 0.645361 8 H s
# 140 -0.614686 9 H s 143 -0.556337 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.744792D+00
# MO Center= 7.6D-01, -3.8D-01, 4.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.053702 3 C s 68 4.816649 3 C s
# 39 3.773859 2 C s 35 3.158794 2 C s
# 76 -2.742296 3 C dxx 79 -2.751347 3 C dyy
# 81 -2.744105 3 C dzz 10 -2.150691 1 C s
# 82 -1.971923 3 C dxx 87 -1.968989 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825126D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.035522 1 C s 6 6.487220 1 C s
# 18 -3.133054 1 C dxx 21 -3.144993 1 C dyy
# 23 -3.144061 1 C dzz 29 -2.498394 1 C dzz
# 24 -2.462271 1 C dxx 27 -2.470988 1 C dyy
# 2 -1.783547 1 C s 35 1.461085 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.850471D+00
# MO Center= 5.1D-01, 4.4D-02, -7.1D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.730911 2 C s 35 5.146329 2 C s
# 68 -4.695050 3 C s 64 -2.916833 3 C s
# 50 -2.723374 2 C dyy 47 -2.705527 2 C dxx
# 52 -2.716828 2 C dzz 56 -2.453157 2 C dyy
# 53 -2.411041 2 C dxx 58 -2.373611 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.473980D+01
# MO Center= 8.9D-01, -5.2D-01, 5.8D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.933359 3 C s 64 5.820385 3 C s
# 60 -4.204117 3 C s 81 -2.562103 3 C dzz
# 79 -2.547856 3 C dyy 76 -2.533977 3 C dxx
# 39 2.432143 2 C s 87 -2.436869 3 C dzz
# 59 2.382059 3 C s 72 -2.335977 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509786D+01
# MO Center= -1.0D+00, 2.7D-01, -2.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.180235 1 C s 6 5.657993 1 C s
# 2 -4.323074 1 C s 24 -2.672823 1 C dxx
# 18 -2.646429 1 C dxx 21 -2.630146 1 C dyy
# 23 -2.627084 1 C dzz 29 -2.566630 1 C dzz
# 27 -2.529436 1 C dyy 1 2.434880 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543400D+01
# MO Center= 3.0D-01, 2.0D-01, -2.5D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.922559 2 C s 35 4.717011 2 C s
# 31 -4.177767 2 C s 10 -4.064808 1 C s
# 68 -4.040704 3 C s 53 -2.971605 2 C dxx
# 56 -2.939461 2 C dyy 58 -2.848165 2 C dzz
# 50 -2.559244 2 C dyy 52 -2.559277 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017688D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565180 2 C s 31 0.452976 2 C s
# 39 0.071872 2 C s 35 0.029066 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016374D+01
# MO Center= 9.7D-01, -6.1D-01, 7.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565378 3 C s 60 0.453689 3 C s
# 68 0.054694 3 C s 64 0.031664 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016248D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565151 1 C s 2 0.453138 1 C s
# 10 0.063539 1 C s 6 0.032247 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.796615D-01
# MO Center= -5.3D-02, 1.5D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349815 2 C s 6 0.272882 1 C s
# 64 0.191127 3 C s 31 -0.128870 2 C s
# 39 0.117926 2 C s 2 -0.099993 1 C s
# 10 0.091645 1 C s 30 -0.086386 2 C s
# 68 0.077509 3 C s 60 -0.070790 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.633955D-01
# MO Center= -2.4D-01, -2.6D-02, 4.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.329114 1 C s 64 -0.292084 3 C s
# 10 0.146381 1 C s 68 -0.130892 3 C s
# 2 -0.120159 1 C s 35 -0.117172 2 C s
# 60 0.106444 3 C s 36 -0.095232 2 C px
# 109 0.087331 6 H s 1 -0.080105 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.726827D-01
# MO Center= 4.5D-01, -2.0D-01, 1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.278724 3 C s 35 0.265924 2 C s
# 68 -0.140501 3 C s 6 -0.131565 1 C s
# 89 -0.120449 4 H s 39 0.105965 2 C s
# 60 0.099438 3 C s 139 0.098452 9 H s
# 88 -0.097378 4 H s 149 0.095127 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.565627D-01
# MO Center= 1.9D-01, 7.0D-02, 3.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.171733 2 C py 99 0.147896 5 H s
# 8 0.144720 1 C py 139 0.134984 9 H s
# 65 0.130307 3 C px 33 0.121131 2 C py
# 4 0.104311 1 C py 61 0.100518 3 C px
# 89 -0.098165 4 H s 98 0.096734 5 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.384176D-01
# MO Center= -2.5D-01, 1.9D-01, -2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.196215 1 C pz 38 0.187163 2 C pz
# 5 0.141362 1 C pz 109 -0.138894 6 H s
# 34 0.128350 2 C pz 149 -0.128027 10 H s
# 119 0.123829 7 H s 99 -0.118682 5 H s
# 13 0.115729 1 C pz 65 -0.115653 3 C px
#
# Vector 9 Occ=1.000000D+00 E=-4.073336D-01
# MO Center= -9.2D-02, -3.7D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.198072 4 H s 66 -0.161357 3 C py
# 129 -0.156813 8 H s 8 0.153680 1 C py
# 36 -0.134317 2 C px 88 0.130038 4 H s
# 62 -0.121082 3 C py 7 0.118452 1 C px
# 128 -0.110662 8 H s 4 0.109615 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.604326D-01
# MO Center= -2.7D-01, 1.4D-01, -1.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.195138 2 C px 7 0.188582 1 C px
# 8 -0.143621 1 C py 119 -0.135242 7 H s
# 32 -0.130296 2 C px 3 0.128034 1 C px
# 40 -0.125248 2 C px 11 0.119818 1 C px
# 99 0.117305 5 H s 149 -0.112483 10 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.525016D-01
# MO Center= -2.8D-01, 1.8D-01, -2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.184316 2 C pz 9 0.172233 1 C pz
# 109 -0.171111 6 H s 66 -0.128474 3 C py
# 42 -0.126210 2 C pz 5 0.124539 1 C pz
# 34 -0.124256 2 C pz 13 0.122992 1 C pz
# 119 0.122136 7 H s 108 -0.120800 6 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.437013D-01
# MO Center= -6.3D-05, 1.3D-01, -7.7D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.185808 9 H s 37 0.151520 2 C py
# 129 0.141041 8 H s 7 -0.133647 1 C px
# 36 0.132358 2 C px 138 0.131611 9 H s
# 99 -0.120388 5 H s 140 0.109609 9 H s
# 89 0.108495 4 H s 33 0.107799 2 C py
#
# Vector 13 Occ=0.000000D+00 E=-6.175482D-02
# MO Center= 8.6D-01, -5.3D-01, 6.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.284886 3 C pz 14 0.279126 1 C s
# 75 -0.272452 3 C pz 150 -0.243218 10 H s
# 67 -0.230049 3 C pz 70 -0.221132 3 C py
# 74 -0.220050 3 C py 151 -0.171314 10 H s
# 69 0.169782 3 C px 66 -0.163335 3 C py
#
# Vector 14 Occ=0.000000D+00 E=-4.779852D-03
# MO Center= -1.1D-01, 2.5D-01, -5.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.397478 1 C s 43 1.080036 2 C s
# 151 -1.051075 10 H s 72 1.033541 3 C s
# 111 -0.975503 6 H s 101 -0.898421 5 H s
# 131 -0.805268 8 H s 141 -0.785771 9 H s
# 121 -0.777625 7 H s 44 0.480478 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.522380D-02
# MO Center= -3.8D-02, 1.7D-01, -5.3D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.941889 2 C s 14 5.609129 1 C s
# 101 2.021520 5 H s 131 -1.741217 8 H s
# 141 1.331710 9 H s 73 -1.253147 3 C px
# 111 -1.125966 6 H s 151 1.118287 10 H s
# 91 -0.947333 4 H s 121 -0.854641 7 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.730544D-02
# MO Center= 5.0D-01, -6.1D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.362569 2 C s 72 -3.260579 3 C s
# 91 2.057081 4 H s 111 -1.717639 6 H s
# 101 1.692691 5 H s 141 -1.389630 9 H s
# 14 -0.599967 1 C s 17 -0.553463 1 C pz
# 15 -0.547303 1 C px 151 -0.509869 10 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.394757D-02
# MO Center= -1.0D-01, 4.1D-01, -5.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.271158 10 H s 43 -2.909590 2 C s
# 14 2.373270 1 C s 141 -1.993342 9 H s
# 121 -1.982101 7 H s 45 1.244690 2 C py
# 46 0.927682 2 C pz 72 0.883227 3 C s
# 131 0.698583 8 H s 101 -0.596589 5 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.418596D-02
# MO Center= -8.9D-02, 4.0D-01, 1.7D-04, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.011861 2 C s 72 -5.772874 3 C s
# 14 -3.881423 1 C s 111 3.584607 6 H s
# 101 3.503898 5 H s 141 -2.892082 9 H s
# 74 -1.860586 3 C py 91 -1.869630 4 H s
# 46 1.251234 2 C pz 121 -1.052617 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.171889D-02
# MO Center= -3.4D-01, -4.8D-01, 3.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 5.036538 4 H s 101 -3.917549 5 H s
# 111 3.573555 6 H s 121 -2.961879 7 H s
# 73 2.909723 3 C px 72 -2.526130 3 C s
# 141 2.419606 9 H s 17 2.266722 1 C pz
# 131 -2.058344 8 H s 151 -2.037506 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.608301D-02
# MO Center= -8.4D-01, -2.8D-01, 8.1D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.362799 8 H s 121 -3.712384 7 H s
# 151 -2.951301 10 H s 141 2.780733 9 H s
# 16 1.573939 1 C py 46 -1.398367 2 C pz
# 45 -1.213734 2 C py 72 1.190408 3 C s
# 43 -0.976680 2 C s 17 0.954341 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.663281D-02
# MO Center= -6.9D-02, 1.2D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.767786 2 C s 72 -7.540774 3 C s
# 14 -4.450988 1 C s 46 3.448346 2 C pz
# 45 -3.097902 2 C py 44 -1.766338 2 C px
# 75 1.572220 3 C pz 73 1.537193 3 C px
# 17 -1.509712 1 C pz 16 1.405109 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.472584D-02
# MO Center= -5.8D-01, 4.0D-02, -7.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.128642 2 C s 14 -7.769659 1 C s
# 72 -6.365705 3 C s 15 -4.196089 1 C px
# 141 2.681077 9 H s 44 -2.525936 2 C px
# 45 -2.108108 2 C py 46 2.104641 2 C pz
# 73 1.965865 3 C px 101 -1.828920 5 H s
#
# Vector 23 Occ=0.000000D+00 E= 1.020476D-01
# MO Center= 5.5D-01, -2.0D-01, 1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.046617 2 C s 14 -8.534611 1 C s
# 72 -6.278964 3 C s 75 3.137821 3 C pz
# 15 -2.191788 1 C px 141 1.633758 9 H s
# 121 1.591952 7 H s 74 -1.577745 3 C py
# 46 1.455864 2 C pz 151 1.454208 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.080354D-01
# MO Center= 2.4D-01, 7.0D-01, -3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.072270 3 C s 46 -2.616957 2 C pz
# 44 -2.428831 2 C px 91 -2.058163 4 H s
# 111 -1.985829 6 H s 45 1.957647 2 C py
# 131 1.848978 8 H s 101 1.711345 5 H s
# 17 1.563334 1 C pz 121 -1.245774 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.233343D-01
# MO Center= -5.9D-01, 2.0D-01, -7.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.733154 2 C s 14 5.965508 1 C s
# 131 -4.429516 8 H s 101 -2.406012 5 H s
# 111 -2.357768 6 H s 16 -2.257764 1 C py
# 15 -2.016880 1 C px 17 -1.698784 1 C pz
# 68 -1.446215 3 C s 10 -1.430170 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.289110D-01
# MO Center= 5.5D-01, 8.5D-02, 1.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.160893 2 C s 72 -8.851627 3 C s
# 44 5.628799 2 C px 131 5.343842 8 H s
# 14 5.037488 1 C s 75 4.657323 3 C pz
# 45 -4.449550 2 C py 16 4.216741 1 C py
# 91 -2.903698 4 H s 121 -2.890500 7 H s
#
# Vector 27 Occ=0.000000D+00 E= 1.340516D-01
# MO Center= -3.2D-03, -5.3D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.865011 1 C s 44 7.301535 2 C px
# 15 6.439037 1 C px 43 -6.013481 2 C s
# 91 -4.869301 4 H s 74 -4.734957 3 C py
# 121 3.593394 7 H s 46 3.418713 2 C pz
# 72 -2.559448 3 C s 131 2.389233 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 1.361759D-01
# MO Center= -8.3D-02, -3.2D-01, 4.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.785932 2 C s 14 -14.450594 1 C s
# 72 -8.536964 3 C s 141 -4.325045 9 H s
# 91 3.903360 4 H s 121 3.646083 7 H s
# 151 -3.183316 10 H s 15 -2.098610 1 C px
# 17 -2.017719 1 C pz 101 2.026377 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.407090D-01
# MO Center= 3.2D-01, 4.2D-01, 1.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.594650 1 C s 43 -12.097979 2 C s
# 72 -10.890624 3 C s 44 10.228085 2 C px
# 15 4.777730 1 C px 101 4.739765 5 H s
# 111 -4.370604 6 H s 73 -4.094237 3 C px
# 17 -4.063053 1 C pz 74 -3.725264 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.470094D-01
# MO Center= 5.4D-02, 2.1D-02, -5.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.354926 1 C s 43 -11.866372 2 C s
# 151 6.048621 10 H s 141 -4.596848 9 H s
# 45 3.618383 2 C py 46 3.198294 2 C pz
# 44 2.637065 2 C px 91 2.370599 4 H s
# 121 -2.280486 7 H s 15 2.166157 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.617771D-01
# MO Center= 8.9D-01, -2.0D-01, 5.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.695362 1 C s 43 -10.248975 2 C s
# 101 -8.150148 5 H s 73 7.420128 3 C px
# 91 6.116332 4 H s 45 -6.041938 2 C py
# 72 -5.695911 3 C s 141 5.484600 9 H s
# 15 4.359152 1 C px 74 3.513902 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.680710D-01
# MO Center= -5.7D-01, 1.2D-01, -1.9D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.599947 2 C s 72 -31.600068 3 C s
# 111 7.625858 6 H s 46 5.626544 2 C pz
# 75 5.285023 3 C pz 45 -5.031687 2 C py
# 73 4.645920 3 C px 74 -4.074814 3 C py
# 17 3.894466 1 C pz 14 -3.732185 1 C s
#
# Vector 33 Occ=0.000000D+00 E= 1.775869D-01
# MO Center= 3.8D-01, -5.9D-01, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.352691 2 C s 14 -10.057772 1 C s
# 72 -5.438347 3 C s 91 -5.047470 4 H s
# 101 4.468753 5 H s 73 -3.782562 3 C px
# 74 -3.485416 3 C py 68 -3.075372 3 C s
# 100 2.516373 5 H s 15 -2.208710 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.861144D-01
# MO Center= -5.3D-01, -2.6D-01, 2.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.081592 2 C s 14 -5.772267 1 C s
# 151 3.893477 10 H s 141 -3.610731 9 H s
# 45 3.441500 2 C py 72 -3.230465 3 C s
# 121 3.179527 7 H s 131 -3.158383 8 H s
# 46 3.065803 2 C pz 68 -2.295404 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.954785D-01
# MO Center= -4.8D-01, 1.9D-01, 2.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.206179 3 C s 14 -6.528426 1 C s
# 43 -4.853872 2 C s 46 -4.569882 2 C pz
# 44 -4.367953 2 C px 74 3.817272 3 C py
# 15 -2.893407 1 C px 75 -2.811819 3 C pz
# 45 2.350137 2 C py 68 -2.361807 3 C s
#
# Vector 36 Occ=0.000000D+00 E= 2.091838D-01
# MO Center= -2.9D-01, -5.3D-02, -2.3D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.024168 3 C s 43 -13.928913 2 C s
# 46 -3.761081 2 C pz 73 -3.744683 3 C px
# 75 -2.607160 3 C pz 45 2.438938 2 C py
# 17 -2.396747 1 C pz 121 2.403225 7 H s
# 130 2.197455 8 H s 150 -2.103120 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.425391D-01
# MO Center= -2.5D-01, -3.8D-02, -1.8D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.038146 2 C s 14 -23.097817 1 C s
# 72 -12.843642 3 C s 44 -6.588152 2 C px
# 15 -5.788474 1 C px 73 5.526405 3 C px
# 45 -4.283843 2 C py 101 -3.729461 5 H s
# 150 -3.282973 10 H s 75 3.042969 3 C pz
#
# Vector 38 Occ=0.000000D+00 E= 2.617237D-01
# MO Center= 2.5D-01, 1.0D-01, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.570491 2 C s 14 -22.422178 1 C s
# 72 -11.883127 3 C s 10 -5.350208 1 C s
# 73 -5.156427 3 C px 74 -5.098524 3 C py
# 46 4.999700 2 C pz 101 4.793365 5 H s
# 39 3.968910 2 C s 140 -3.886680 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.839934D-01
# MO Center= -1.5D-01, 3.7D-02, 1.5D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.001967 1 C s 72 -10.813262 3 C s
# 39 -5.976892 2 C s 10 5.661911 1 C s
# 44 5.073537 2 C px 46 4.259732 2 C pz
# 74 -3.879967 3 C py 130 -3.258818 8 H s
# 68 3.120218 3 C s 75 2.875606 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.033437D-01
# MO Center= -5.3D-02, -1.1D-01, -2.2D-02, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.238744 2 C s 72 -15.048029 3 C s
# 14 -9.396058 1 C s 73 6.625788 3 C px
# 10 -6.400944 1 C s 45 -4.971593 2 C py
# 75 4.328717 3 C pz 101 -3.900210 5 H s
# 111 3.610133 6 H s 90 3.148758 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.298103D-01
# MO Center= 2.1D-01, 3.3D-01, -5.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.841684 2 C s 72 -21.978036 3 C s
# 39 7.295363 2 C s 150 -5.859786 10 H s
# 140 -5.559808 9 H s 68 -4.217168 3 C s
# 151 -3.569055 10 H s 141 -3.372919 9 H s
# 75 3.140999 3 C pz 120 -3.059158 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.063507D-01
# MO Center= -3.2D-01, 2.5D-01, -3.8D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.010634 2 C s 14 4.807269 1 C s
# 10 4.396403 1 C s 35 -2.485256 2 C s
# 6 -2.068325 1 C s 44 1.966471 2 C px
# 120 -1.837611 7 H s 130 -1.642518 8 H s
# 43 -1.619345 2 C s 58 -1.376131 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.188693D-01
# MO Center= 1.3D-01, -3.3D-02, -1.6D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.547592 2 C s 72 -7.292764 3 C s
# 68 -6.906485 3 C s 14 -2.867119 1 C s
# 64 2.679986 3 C s 46 2.308101 2 C pz
# 130 -2.065148 8 H s 45 -1.945762 2 C py
# 111 1.934755 6 H s 16 -1.694634 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.264274D-01
# MO Center= -5.3D-01, 3.8D-01, -3.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.136042 3 C s 120 2.410577 7 H s
# 141 2.016639 9 H s 140 1.987736 9 H s
# 150 -1.857487 10 H s 46 -1.734403 2 C pz
# 130 -1.631301 8 H s 45 -1.533415 2 C py
# 64 -1.453704 3 C s 43 -1.418774 2 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.334610D-01
# MO Center= -1.6D-01, -4.8D-02, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.620626 1 C s 72 3.972750 3 C s
# 91 3.874828 4 H s 74 3.668055 3 C py
# 43 -3.460113 2 C s 101 -3.064226 5 H s
# 73 3.033665 3 C px 110 -2.687840 6 H s
# 90 2.519435 4 H s 100 -2.273619 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.846408D-01
# MO Center= -4.7D-01, 2.6D-01, -2.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.782153 1 C s 39 -4.083447 2 C s
# 45 -3.916968 2 C py 16 2.995971 1 C py
# 46 -3.003324 2 C pz 6 -2.308312 1 C s
# 68 2.226296 3 C s 141 2.132856 9 H s
# 151 -2.092544 10 H s 140 2.009494 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.977790D-01
# MO Center= 9.0D-01, -6.3D-01, 9.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.268485 3 C s 10 6.190739 1 C s
# 39 -5.890632 2 C s 43 -2.757906 2 C s
# 100 -2.701133 5 H s 101 -2.436416 5 H s
# 68 -2.126086 3 C s 44 -1.874099 2 C px
# 14 -1.831898 1 C s 90 -1.824150 4 H s
#
# Vector 48 Occ=0.000000D+00 E= 5.153868D-01
# MO Center= 1.6D-01, -3.6D-01, 8.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.471937 1 C s 39 -9.518804 2 C s
# 68 7.410090 3 C s 14 -5.423313 1 C s
# 72 -4.806161 3 C s 43 3.574903 2 C s
# 6 -2.999639 1 C s 64 -2.905571 3 C s
# 35 2.863163 2 C s 150 2.718954 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.346633D-01
# MO Center= -3.4D-01, 1.3D-01, -5.8D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.352680 1 C s 68 6.913843 3 C s
# 43 -5.863951 2 C s 44 4.483689 2 C px
# 39 -4.077725 2 C s 17 -2.791290 1 C pz
# 73 -2.661778 3 C px 111 -2.339977 6 H s
# 101 2.298990 5 H s 141 -2.263325 9 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.508411D-01
# MO Center= -7.9D-02, 4.0D-01, 5.6D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.093364 1 C s 39 -6.285784 2 C s
# 72 5.822643 3 C s 43 -3.699438 2 C s
# 68 -3.714247 3 C s 6 -3.673629 1 C s
# 45 2.638860 2 C py 73 -2.428755 3 C px
# 141 -2.287603 9 H s 41 -2.221052 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.551874D-01
# MO Center= -1.7D-01, -2.9D-01, 7.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.616234 3 C s 72 -3.269038 3 C s
# 39 2.145219 2 C s 111 2.073826 6 H s
# 13 -1.945216 1 C pz 121 -1.791337 7 H s
# 91 1.720069 4 H s 42 -1.682191 2 C pz
# 17 1.630116 1 C pz 64 -1.625348 3 C s
#
# Vector 52 Occ=0.000000D+00 E= 5.618741D-01
# MO Center= 4.8D-01, 5.0D-01, -4.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.768913 2 C s 72 -6.686706 3 C s
# 39 6.376008 2 C s 68 3.091053 3 C s
# 131 -2.461383 8 H s 140 -2.294418 9 H s
# 10 2.132460 1 C s 46 2.113123 2 C pz
# 35 -1.963036 2 C s 150 -1.946054 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.652888D-01
# MO Center= -1.0D+00, 4.2D-01, -3.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.985465 1 C s 43 -4.923695 2 C s
# 44 3.194632 2 C px 11 -2.985482 1 C px
# 40 -2.907686 2 C px 12 2.751565 1 C py
# 15 2.690826 1 C px 68 2.586969 3 C s
# 111 2.414730 6 H s 110 -2.393077 6 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.767525D-01
# MO Center= -3.0D-01, 2.5D-02, -3.7D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.012772 2 C s 10 4.943315 1 C s
# 39 -3.697312 2 C s 91 -3.461723 4 H s
# 14 3.291940 1 C s 73 -3.159184 3 C px
# 72 2.988494 3 C s 110 -2.833569 6 H s
# 44 2.759315 2 C px 101 2.505076 5 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.857176D-01
# MO Center= -8.7D-01, 1.4D-01, -2.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.251296 2 C s 43 10.824505 2 C s
# 68 -7.554267 3 C s 72 -5.784266 3 C s
# 35 -4.093029 2 C s 11 -3.685471 1 C px
# 140 -3.575020 9 H s 14 -3.240632 1 C s
# 150 -2.749863 10 H s 130 -2.426571 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.939133D-01
# MO Center= 6.1D-01, -2.2D-01, -1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.123025 2 C s 14 -4.310982 1 C s
# 68 -2.837030 3 C s 42 -2.200166 2 C pz
# 72 -2.097722 3 C s 151 1.762644 10 H s
# 39 1.749761 2 C s 100 1.689781 5 H s
# 46 1.658213 2 C pz 150 -1.630114 10 H s
#
# Vector 57 Occ=0.000000D+00 E= 6.048923D-01
# MO Center= 5.6D-01, -4.5D-01, 4.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 121 2.353244 7 H s 39 2.158220 2 C s
# 14 -2.012671 1 C s 72 1.942452 3 C s
# 90 -1.590281 4 H s 69 -1.582000 3 C px
# 71 1.575125 3 C pz 10 -1.538950 1 C s
# 13 1.502014 1 C pz 17 -1.255247 1 C pz
#
# Vector 58 Occ=0.000000D+00 E= 6.188919D-01
# MO Center= 9.4D-01, -5.0D-01, 7.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.437202 5 H s 73 -4.007692 3 C px
# 90 -3.574903 4 H s 69 -2.702949 3 C px
# 46 2.582349 2 C pz 17 -2.121025 1 C pz
# 45 2.126235 2 C py 74 -2.121510 3 C py
# 101 1.984364 5 H s 41 1.851008 2 C py
#
# Vector 59 Occ=0.000000D+00 E= 6.377006D-01
# MO Center= 5.9D-01, -2.9D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.767256 2 C s 43 12.254177 2 C s
# 14 -11.191397 1 C s 68 -9.189798 3 C s
# 71 3.322514 3 C pz 150 -3.245397 10 H s
# 44 -2.895718 2 C px 72 2.806111 3 C s
# 15 -2.721198 1 C px 69 2.712456 3 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.528440D-01
# MO Center= 1.0D-01, -1.8D-01, 1.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.514059 1 C s 43 -12.844841 2 C s
# 10 8.152414 1 C s 72 6.752060 3 C s
# 39 6.056117 2 C s 68 -5.916941 3 C s
# 40 3.439579 2 C px 130 -3.352245 8 H s
# 120 -3.202768 7 H s 110 -3.133847 6 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.913339D-01
# MO Center= -4.5D-01, 2.1D-01, -1.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.692246 3 C s 43 -12.665698 2 C s
# 14 -11.745083 1 C s 10 6.264347 1 C s
# 68 -4.670988 3 C s 11 3.278421 1 C px
# 120 3.215838 7 H s 40 3.108721 2 C px
# 130 3.032026 8 H s 44 -2.945424 2 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.358989D-01
# MO Center= 6.3D-02, 1.8D-01, -3.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.721671 2 C s 39 -14.948844 2 C s
# 72 -14.603603 3 C s 14 -13.372986 1 C s
# 10 9.351658 1 C s 35 4.291111 2 C s
# 68 4.065511 3 C s 40 3.638349 2 C px
# 15 -3.182998 1 C px 140 -3.169315 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.822973D-01
# MO Center= -1.2D-01, 7.9D-02, -2.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.057262 2 C s 39 -4.137234 2 C s
# 72 -3.289589 3 C s 14 -2.901477 1 C s
# 68 2.289933 3 C s 10 2.237341 1 C s
# 12 -1.899977 1 C py 41 1.723273 2 C py
# 69 1.461182 3 C px 99 -1.390390 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.889233D-01
# MO Center= -5.8D-02, 1.8D-01, 2.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.478352 2 C s 14 -6.223898 1 C s
# 39 -5.736866 2 C s 10 4.122119 1 C s
# 72 -2.927384 3 C s 42 -1.813439 2 C pz
# 13 1.719535 1 C pz 70 1.555051 3 C py
# 6 -1.442679 1 C s 69 1.444237 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.456419D-01
# MO Center= -6.7D-01, 9.4D-02, -3.0D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.483422 3 C s 43 2.429881 2 C s
# 72 -2.324788 3 C s 10 -1.498422 1 C s
# 42 -1.161189 2 C pz 40 -0.953545 2 C px
# 13 0.917698 1 C pz 150 -0.902043 10 H s
# 45 -0.858338 2 C py 69 0.835171 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.111980D-01
# MO Center= 3.3D-01, -3.6D-01, 4.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.348571 3 C s 43 3.067953 2 C s
# 10 -2.748261 1 C s 68 2.468279 3 C s
# 70 -1.996764 3 C py 89 -1.772946 4 H s
# 69 -1.677064 3 C px 41 1.270957 2 C py
# 91 1.250626 4 H s 6 1.065611 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.295231D-01
# MO Center= 3.7D-01, -5.0D-01, 4.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.773462 3 C px 39 2.585894 2 C s
# 40 -2.333645 2 C px 72 -1.966178 3 C s
# 99 -1.905538 5 H s 10 -1.803201 1 C s
# 101 1.558920 5 H s 73 -1.405995 3 C px
# 70 1.346472 3 C py 44 1.267248 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.421462D-01
# MO Center= 1.7D-01, -5.0D-02, -3.4D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.550186 2 C s 41 -1.726428 2 C py
# 42 1.619175 2 C pz 43 -1.575233 2 C s
# 68 -1.513356 3 C s 71 1.466742 3 C pz
# 73 -1.093992 3 C px 101 1.093177 5 H s
# 10 -1.063712 1 C s 11 -0.912412 1 C px
#
# Vector 69 Occ=0.000000D+00 E= 9.759610D-01
# MO Center= 3.6D-01, -3.6D-01, 4.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.039197 2 C s 39 2.819805 2 C s
# 72 -2.281960 3 C s 10 -1.749856 1 C s
# 40 -1.362699 2 C px 11 -1.231438 1 C px
# 44 1.202076 2 C px 74 -1.148362 3 C py
# 35 -1.116104 2 C s 68 -1.104777 3 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.015915D+00
# MO Center= -5.9D-02, -1.3D-01, 1.9D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.642400 2 C s 14 2.714066 1 C s
# 43 -2.261623 2 C s 12 1.912725 1 C py
# 41 -1.767373 2 C py 56 -1.425406 2 C dyy
# 35 -1.402535 2 C s 10 -1.391029 1 C s
# 129 1.384801 8 H s 109 -1.235492 6 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.052169D+00
# MO Center= 3.7D-02, 1.7D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.962082 3 C s 39 4.606716 2 C s
# 41 -2.620932 2 C py 69 1.849296 3 C px
# 10 -1.707571 1 C s 71 1.673886 3 C pz
# 13 1.546458 1 C pz 73 -1.551479 3 C px
# 43 -1.401339 2 C s 40 -1.339692 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.079096D+00
# MO Center= 3.8D-01, -7.0D-02, -7.3D-03, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.908077 2 C s 10 -4.185597 1 C s
# 68 -2.258763 3 C s 14 2.076542 1 C s
# 41 1.766507 2 C py 70 -1.638522 3 C py
# 6 1.549049 1 C s 140 -1.493445 9 H s
# 35 -1.476146 2 C s 72 -1.385343 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.121845D+00
# MO Center= -4.8D-01, 1.2D-01, -2.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.651311 1 C s 43 -3.412479 2 C s
# 68 3.202484 3 C s 14 3.183857 1 C s
# 39 -2.909775 2 C s 6 -2.817071 1 C s
# 29 -2.359265 1 C dzz 40 -2.200977 2 C px
# 27 -2.164655 1 C dyy 109 1.476817 6 H s
#
# Vector 74 Occ=0.000000D+00 E= 1.134685D+00
# MO Center= -5.5D-01, 2.3D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.182151 2 C s 42 5.119617 2 C pz
# 13 -4.027885 1 C pz 68 -3.860762 3 C s
# 72 2.778102 3 C s 43 -2.039738 2 C s
# 70 -2.025753 3 C py 12 -1.860267 1 C py
# 119 1.831220 7 H s 149 1.797296 10 H s
#
# Vector 75 Occ=0.000000D+00 E= 1.156344D+00
# MO Center= -3.5D-01, 2.4D-01, -3.7D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.711665 2 C s 43 -3.270463 2 C s
# 72 3.221250 3 C s 42 3.158825 2 C pz
# 12 2.939478 1 C py 41 -2.412897 2 C py
# 45 2.080466 2 C py 64 -1.776916 3 C s
# 82 -1.588142 3 C dxx 35 -1.289154 2 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.174936D+00
# MO Center= -1.5D-01, 2.2D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.675874 3 C s 64 -2.473779 3 C s
# 82 -1.753319 3 C dxx 87 -1.515823 3 C dzz
# 85 -1.402410 3 C dyy 120 1.373484 7 H s
# 14 -1.255048 1 C s 41 -1.089135 2 C py
# 26 -1.032169 1 C dxz 44 -0.866963 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 1.204048D+00
# MO Center= -1.4D-01, 3.6D-02, -1.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.325401 1 C s 72 2.462926 3 C s
# 43 -2.328539 2 C s 41 -2.275040 2 C py
# 11 2.071006 1 C px 29 -1.993944 1 C dzz
# 68 -1.931946 3 C s 6 -1.705424 1 C s
# 64 1.493757 3 C s 85 1.477789 3 C dyy
#
# Vector 78 Occ=0.000000D+00 E= 1.215850D+00
# MO Center= -2.1D-01, 5.8D-02, -1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.587301 3 C s 43 -3.233491 2 C s
# 10 -3.103623 1 C s 41 -2.554875 2 C py
# 64 -2.406804 3 C s 39 2.014765 2 C s
# 45 1.930751 2 C py 14 1.855303 1 C s
# 87 -1.824328 3 C dzz 139 1.740299 9 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.225045D+00
# MO Center= 1.4D-01, -7.3D-02, 1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.046745 3 C s 43 -3.915880 2 C s
# 14 3.763736 1 C s 71 -2.630927 3 C pz
# 10 -2.446006 1 C s 64 -2.062533 3 C s
# 41 1.993224 2 C py 39 -1.961679 2 C s
# 85 -1.927729 3 C dyy 149 1.903951 10 H s
#
# Vector 80 Occ=0.000000D+00 E= 1.261990D+00
# MO Center= -3.6D-01, -6.0D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.285522 1 C s 39 -4.309779 2 C s
# 11 4.146683 1 C px 43 -4.001333 2 C s
# 6 -2.814870 1 C s 68 2.800699 3 C s
# 27 -2.655193 1 C dyy 72 2.570781 3 C s
# 29 -2.139619 1 C dzz 35 -1.661774 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.286621D+00
# MO Center= 2.7D-01, -2.9D-02, 1.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.717578 2 C px 10 3.231117 1 C s
# 43 -3.003366 2 C s 14 2.110957 1 C s
# 24 1.906978 1 C dxx 90 -1.848320 4 H s
# 11 1.834036 1 C px 39 -1.625456 2 C s
# 73 -1.509830 3 C px 100 1.491620 5 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.312551D+00
# MO Center= -2.6D-01, -3.4D-02, 3.6D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.597659 3 C s 39 -8.935806 2 C s
# 72 -5.418783 3 C s 10 -4.144212 1 C s
# 69 -2.868135 3 C px 71 -2.848223 3 C pz
# 41 2.470497 2 C py 42 -2.436720 2 C pz
# 13 -2.215814 1 C pz 14 2.217461 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.344073D+00
# MO Center= -2.3D-01, 3.4D-01, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.201821 2 C px 39 -3.290061 2 C s
# 10 2.184753 1 C s 44 -1.750504 2 C px
# 58 1.742475 2 C dzz 24 1.435974 1 C dxx
# 85 -1.400333 3 C dyy 54 1.328887 2 C dxy
# 120 -1.300482 7 H s 14 -1.251382 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.363488D+00
# MO Center= 2.7D-01, 1.0D-01, -1.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.494664 2 C s 43 -4.262365 2 C s
# 35 -3.225699 2 C s 56 -2.551086 2 C dyy
# 40 -2.235127 2 C px 53 -2.100928 2 C dxx
# 57 -1.811868 2 C dyz 58 -1.705831 2 C dzz
# 109 1.696793 6 H s 6 -1.384873 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.390224D+00
# MO Center= -3.3D-01, 2.1D-01, -5.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.406543 2 C s 99 2.426469 5 H s
# 41 -2.217688 2 C py 82 -2.119243 3 C dxx
# 14 -1.778046 1 C s 11 -1.745941 1 C px
# 150 -1.621731 10 H s 64 -1.556921 3 C s
# 110 1.564155 6 H s 12 -1.474340 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 1.412185D+00
# MO Center= 9.7D-03, -1.6D-01, 1.9D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.712592 3 C s 10 3.182833 1 C s
# 64 -3.123992 3 C s 87 -2.634756 3 C dzz
# 109 2.378177 6 H s 39 -2.243163 2 C s
# 82 -2.190493 3 C dxx 29 -2.113683 1 C dzz
# 85 -2.046371 3 C dyy 72 -2.007609 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.423660D+00
# MO Center= 3.0D-01, 2.0D-01, 4.8D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.845376 2 C s 43 3.409403 2 C s
# 72 -2.511952 3 C s 140 -2.330685 9 H s
# 11 -2.299970 1 C px 41 2.285621 2 C py
# 24 -2.051826 1 C dxx 100 2.028093 5 H s
# 58 -1.764517 2 C dzz 69 -1.769532 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.457446D+00
# MO Center= -8.3D-01, 1.1D-01, -1.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.370738 7 H s 10 3.733349 1 C s
# 29 -3.126247 1 C dzz 13 -2.581683 1 C pz
# 72 2.418722 3 C s 149 -2.301374 10 H s
# 28 -2.257209 1 C dyz 43 -2.165809 2 C s
# 127 -2.022489 7 H pz 6 -1.962759 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 1.460866D+00
# MO Center= 5.1D-01, 2.2D-02, 4.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.283181 2 C s 43 6.709991 2 C s
# 10 -6.320777 1 C s 6 3.076092 1 C s
# 27 2.784459 1 C dyy 14 -2.704705 1 C s
# 100 -2.345113 5 H s 99 -2.305868 5 H s
# 72 -2.082145 3 C s 69 1.961409 3 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.469510D+00
# MO Center= -6.1D-02, 2.5D-01, -3.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.023827 1 C s 39 -6.792006 2 C s
# 43 -4.162537 2 C s 68 2.791572 3 C s
# 58 2.375443 2 C dzz 72 2.334437 3 C s
# 35 2.305194 2 C s 110 -2.207455 6 H s
# 57 -2.124510 2 C dyz 83 1.915821 3 C dxy
#
# Vector 91 Occ=0.000000D+00 E= 1.479741D+00
# MO Center= -1.3D-01, -1.1D-01, 1.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.126522 2 C s 10 -3.760376 1 C s
# 72 -3.358619 3 C s 129 -2.728086 8 H s
# 89 -2.505940 4 H s 27 2.327718 1 C dyy
# 28 2.157657 1 C dyz 90 -2.064779 4 H s
# 6 1.911024 1 C s 12 -1.837286 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.515176D+00
# MO Center= 2.3D-01, -3.3D-01, 3.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.531550 1 C s 39 -6.455789 2 C s
# 68 5.373001 3 C s 6 -4.709512 1 C s
# 27 -3.992396 1 C dyy 56 3.891880 2 C dyy
# 35 3.768155 2 C s 129 3.641231 8 H s
# 24 -2.853747 1 C dxx 14 -2.734949 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.526040D+00
# MO Center= 4.1D-01, 7.0D-02, -1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.464201 2 C s 14 -8.556004 1 C s
# 68 -7.482658 3 C s 39 6.869146 2 C s
# 140 -2.631677 9 H s 72 -2.517545 3 C s
# 150 -2.378909 10 H s 40 2.347194 2 C px
# 15 -2.325729 1 C px 6 -2.153001 1 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.558726D+00
# MO Center= 8.9D-02, 6.4D-02, -1.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.382983 2 C s 72 -9.352108 3 C s
# 10 7.531666 1 C s 39 -6.593305 2 C s
# 68 6.095057 3 C s 35 5.310807 2 C s
# 58 4.430373 2 C dzz 149 -4.334034 10 H s
# 53 3.555920 2 C dxx 85 -3.398136 3 C dyy
#
# Vector 95 Occ=0.000000D+00 E= 1.574958D+00
# MO Center= -2.0D-01, 1.2D-01, 1.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.789906 3 C s 10 -5.277328 1 C s
# 72 -3.828588 3 C s 14 -3.208598 1 C s
# 43 3.224193 2 C s 25 2.293880 1 C dxy
# 54 2.207547 2 C dxy 85 -2.172347 3 C dyy
# 119 2.094034 7 H s 110 1.819459 6 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.600524D+00
# MO Center= -4.4D-01, -8.5D-03, -2.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.705755 1 C s 139 -3.718537 9 H s
# 54 3.294943 2 C dxy 68 -3.159954 3 C s
# 25 3.125143 1 C dxy 56 2.558892 2 C dyy
# 39 -2.495929 2 C s 43 2.440033 2 C s
# 130 -2.134748 8 H s 35 2.120817 2 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.636210D+00
# MO Center= -4.1D-01, 1.5D-01, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.217964 2 C s 14 9.194316 1 C s
# 35 -5.626753 2 C s 43 -4.769513 2 C s
# 6 4.345171 1 C s 56 -4.154275 2 C dyy
# 58 -4.136181 2 C dzz 53 -4.008818 2 C dxx
# 68 -3.599273 3 C s 109 -3.208587 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.703833D+00
# MO Center= -1.2D-02, -3.7D-01, 1.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.316167 2 C s 99 5.300714 5 H s
# 72 -5.133951 3 C s 82 -4.778535 3 C dxx
# 68 4.315149 3 C s 39 -4.172883 2 C s
# 64 -3.868257 3 C s 56 3.616959 2 C dyy
# 139 -3.405715 9 H s 35 3.159201 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.755118D+00
# MO Center= 2.3D-01, 1.3D-01, -1.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.106960 2 C s 55 -4.261450 2 C dxz
# 89 -4.127670 4 H s 72 -4.058356 3 C s
# 68 3.481288 3 C s 26 -3.429138 1 C dxz
# 83 2.989815 3 C dxy 42 -2.641693 2 C pz
# 6 2.418192 1 C s 85 2.425217 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.591010D+00
# MO Center= -7.6D-01, 2.2D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.705333 8 H s 119 2.494944 7 H s
# 139 -2.177276 9 H s 12 -1.775185 1 C py
# 149 1.754298 10 H s 41 1.686495 2 C py
# 13 -1.231241 1 C pz 16 1.211953 1 C py
# 42 1.078639 2 C pz 45 -0.994206 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.669353D+00
# MO Center= -5.0D-01, 3.1D-01, -1.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.031794 2 C s 72 -4.904704 3 C s
# 39 -4.291808 2 C s 109 -3.261971 6 H s
# 99 -2.275946 5 H s 14 -2.130519 1 C s
# 68 1.471406 3 C s 13 -1.448425 1 C pz
# 139 1.378754 9 H s 74 -1.361557 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.744994D+00
# MO Center= 4.8D-01, -4.5D-01, 3.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.381699 4 H s 99 3.024669 5 H s
# 72 2.974900 3 C s 39 -2.530408 2 C s
# 64 -2.343394 3 C s 10 2.051101 1 C s
# 82 -1.525097 3 C dxx 14 -1.476455 1 C s
# 85 -1.315738 3 C dyy 109 -1.178744 6 H s
#
# Vector 103 Occ=0.000000D+00 E= 2.798566D+00
# MO Center= 3.8D-01, -8.5D-02, 6.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.387662 2 C s 14 -2.958196 1 C s
# 149 2.714162 10 H s 109 -2.101522 6 H s
# 119 -2.065372 7 H s 39 -1.757299 2 C s
# 10 1.497344 1 C s 72 -1.116746 3 C s
# 41 1.072095 2 C py 6 1.059263 1 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.815763D+00
# MO Center= 4.3D-01, -3.1D-01, 3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.489471 2 C s 89 -3.459239 4 H s
# 14 -3.219077 1 C s 139 3.204351 9 H s
# 72 -1.989479 3 C s 129 -1.827390 8 H s
# 99 1.752986 5 H s 109 -1.695467 6 H s
# 69 -1.628674 3 C px 73 1.523054 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.882996D+00
# MO Center= 1.2D-01, 4.1D-01, -3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.383951 9 H s 99 -2.237393 5 H s
# 149 2.218711 10 H s 43 2.099516 2 C s
# 109 1.878091 6 H s 39 -1.739313 2 C s
# 69 1.735063 3 C px 129 -1.493544 8 H s
# 41 -1.386115 2 C py 13 1.199344 1 C pz
#
# Vector 106 Occ=0.000000D+00 E= 2.895846D+00
# MO Center= 4.4D-01, -2.2D-01, -1.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 2.886386 10 H s 39 -2.372580 2 C s
# 43 1.679097 2 C s 99 1.583062 5 H s
# 119 -1.272316 7 H s 151 -1.250108 10 H s
# 129 1.109971 8 H s 148 -1.049816 10 H s
# 69 -1.042734 3 C px 10 -1.001751 1 C s
#
# Vector 107 Occ=0.000000D+00 E= 2.937421D+00
# MO Center= -6.3D-02, -9.0D-02, 3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.852136 1 C s 43 -4.305276 2 C s
# 119 3.190939 7 H s 99 3.174759 5 H s
# 129 2.697988 8 H s 64 -2.482245 3 C s
# 35 1.942578 2 C s 6 -1.885448 1 C s
# 53 1.760053 2 C dxx 89 1.712271 4 H s
#
# Vector 108 Occ=0.000000D+00 E= 3.010989D+00
# MO Center= -6.2D-02, -6.0D-02, -4.2D-04, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.174713 8 H s 89 2.027624 4 H s
# 119 -1.694697 7 H s 10 1.576003 1 C s
# 64 -1.375935 3 C s 6 1.214430 1 C s
# 149 -1.210010 10 H s 99 1.159627 5 H s
# 86 1.143464 3 C dyz 109 -1.106169 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.102771D+00
# MO Center= 2.4D-02, 8.8D-02, -7.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.350562 2 C s 109 -2.374054 6 H s
# 72 -2.193496 3 C s 14 -1.745654 1 C s
# 99 -1.444934 5 H s 89 -1.421039 4 H s
# 10 0.935011 1 C s 86 -0.901556 3 C dyz
# 13 -0.875569 1 C pz 39 0.836734 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.193345D+00
# MO Center= -7.6D-01, 1.8D-01, -8.5D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.046043 7 H s 13 -1.223817 1 C pz
# 129 -1.222242 8 H s 39 -1.104338 2 C s
# 26 1.054041 1 C dxz 149 1.046286 10 H s
# 28 -0.841709 1 C dyz 109 -0.832925 6 H s
# 41 0.802940 2 C py 72 -0.775322 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.227206D+00
# MO Center= -5.8D-01, 5.5D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.577190 8 H s 43 1.318415 2 C s
# 25 -1.293416 1 C dxy 72 -1.248738 3 C s
# 39 -1.219298 2 C s 109 -1.129304 6 H s
# 89 1.051961 4 H s 19 0.993476 1 C dxy
# 12 0.910614 1 C py 86 0.752051 3 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.255065D+00
# MO Center= 5.0D-01, 4.5D-02, -1.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.974639 4 H s 139 1.795230 9 H s
# 149 -1.237610 10 H s 42 -1.046360 2 C pz
# 39 -1.003037 2 C s 10 -0.966340 1 C s
# 129 0.953223 8 H s 70 0.937214 3 C py
# 41 -0.829971 2 C py 83 -0.777061 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.316426D+00
# MO Center= 5.8D-01, -3.7D-01, 4.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.593359 1 C s 14 1.536898 1 C s
# 43 -1.511455 2 C s 39 -1.453821 2 C s
# 84 1.458528 3 C dxz 78 -1.098997 3 C dxz
# 119 -1.096483 7 H s 40 0.861640 2 C px
# 149 -0.820459 10 H s 53 0.805044 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.335891D+00
# MO Center= 4.8D-01, -4.0D-01, 3.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.260576 3 C s 10 1.212686 1 C s
# 82 1.151963 3 C dxx 83 -1.121707 3 C dxy
# 72 1.095320 3 C s 39 -1.037182 2 C s
# 77 1.034105 3 C dxy 6 -0.981777 1 C s
# 68 -0.971294 3 C s 119 0.946562 7 H s
#
# Vector 115 Occ=0.000000D+00 E= 3.400675D+00
# MO Center= 4.6D-01, -3.0D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.041575 1 C s 149 -1.508555 10 H s
# 39 -1.483275 2 C s 40 1.409412 2 C px
# 11 1.336222 1 C px 72 1.218793 3 C s
# 42 -1.179204 2 C pz 68 -1.110571 3 C s
# 129 -0.890185 8 H s 41 -0.872986 2 C py
#
# Vector 116 Occ=0.000000D+00 E= 3.445457D+00
# MO Center= 1.1D-01, -2.0D-01, 2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.847922 3 C s 10 -3.273451 1 C s
# 72 -2.726271 3 C s 42 -2.340062 2 C pz
# 149 -2.031717 10 H s 11 -2.006366 1 C px
# 6 1.804330 1 C s 43 1.711388 2 C s
# 27 1.594801 1 C dyy 40 -1.439621 2 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.459356D+00
# MO Center= -1.2D-01, 1.4D-01, -1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.625423 2 C s 10 -4.376064 1 C s
# 40 -3.101226 2 C px 11 -3.084535 1 C px
# 68 -2.418889 3 C s 24 -1.611095 1 C dxx
# 53 1.555714 2 C dxx 7 -1.440705 1 C px
# 36 -1.379096 2 C px 44 1.097239 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.484663D+00
# MO Center= -3.7D-01, -1.2D-02, -5.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.614344 5 H s 25 1.493545 1 C dxy
# 65 -1.268744 3 C px 41 -1.231778 2 C py
# 10 -1.172091 1 C s 139 1.099742 9 H s
# 8 -1.087446 1 C py 64 -1.023206 3 C s
# 82 -0.892796 3 C dxx 105 -0.888842 5 H px
#
# Vector 119 Occ=0.000000D+00 E= 3.504702D+00
# MO Center= 1.9D-01, -1.9D-01, 2.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.698583 3 C s 39 -2.071704 2 C s
# 129 -2.047486 8 H s 41 1.964050 2 C py
# 66 1.454298 3 C py 6 1.424451 1 C s
# 71 -1.376371 3 C pz 27 1.346339 1 C dyy
# 89 1.262009 4 H s 12 -1.211722 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 3.546106D+00
# MO Center= -5.8D-01, 2.0D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.069827 3 C s 43 -2.560065 2 C s
# 139 1.731979 9 H s 42 1.689560 2 C pz
# 26 -1.511548 1 C dxz 99 1.492814 5 H s
# 41 -1.430598 2 C py 13 -1.423153 1 C pz
# 37 -1.392496 2 C py 28 -1.174145 1 C dyz
#
# Vector 121 Occ=0.000000D+00 E= 3.563795D+00
# MO Center= -5.6D-01, 2.5D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.544576 7 H s 9 -2.186178 1 C pz
# 129 -1.822047 8 H s 72 1.782546 3 C s
# 8 -1.567525 1 C py 57 -1.560632 2 C dyz
# 13 -1.537198 1 C pz 41 -1.215870 2 C py
# 127 -1.151196 7 H pz 68 -1.113602 3 C s
#
# Vector 122 Occ=0.000000D+00 E= 3.581116D+00
# MO Center= 6.3D-02, 9.5D-02, -1.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.665937 9 H s 41 -2.285752 2 C py
# 37 -1.955122 2 C py 149 -1.954149 10 H s
# 89 1.407364 4 H s 69 1.181672 3 C px
# 72 1.143232 3 C s 38 -1.136060 2 C pz
# 42 -1.132382 2 C pz 129 1.115811 8 H s
#
# Vector 123 Occ=0.000000D+00 E= 3.633953D+00
# MO Center= -1.7D-01, 2.4D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.646690 2 C dxy 109 -2.515749 6 H s
# 28 -1.969807 1 C dyz 9 -1.700123 1 C pz
# 25 1.354277 1 C dxy 149 -1.359068 10 H s
# 58 1.269540 2 C dzz 13 -1.215580 1 C pz
# 48 -1.197572 2 C dxy 35 1.181968 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.651246D+00
# MO Center= -7.4D-02, 8.5D-02, -1.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.764744 9 H s 119 2.402433 7 H s
# 56 -2.133169 2 C dyy 29 -2.030755 1 C dzz
# 6 -1.715584 1 C s 26 1.520283 1 C dxz
# 37 -1.463412 2 C py 54 -1.389717 2 C dxy
# 12 -1.254926 1 C py 35 -1.245559 2 C s
#
# Vector 125 Occ=0.000000D+00 E= 3.654026D+00
# MO Center= 1.3D-01, 1.2D-01, -1.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.273882 2 C s 68 -2.905950 3 C s
# 40 2.500709 2 C px 6 2.381426 1 C s
# 129 -2.147390 8 H s 149 -2.089053 10 H s
# 35 1.847657 2 C s 119 -1.840643 7 H s
# 58 1.810496 2 C dzz 14 -1.778691 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.672699D+00
# MO Center= -4.3D-01, 2.1D-01, -2.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.276976 6 H s 129 -2.663202 8 H s
# 8 -2.209176 1 C py 28 2.206886 1 C dyz
# 25 1.732994 1 C dxy 9 1.662086 1 C pz
# 12 -1.590258 1 C py 26 -1.380729 1 C dxz
# 89 -1.336137 4 H s 14 1.322397 1 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.770762D+00
# MO Center= -1.9D-01, -1.6D-02, 1.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.557332 2 C s 99 -3.510178 5 H s
# 82 2.906393 3 C dxx 64 2.481708 3 C s
# 72 -2.259540 3 C s 57 1.868832 2 C dyz
# 89 -1.788565 4 H s 119 1.583485 7 H s
# 149 -1.347212 10 H s 83 1.263108 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.804260D+00
# MO Center= 3.4D-01, 5.0D-02, 7.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.294202 4 H s 55 3.025364 2 C dxz
# 83 -2.322289 3 C dxy 85 -2.307515 3 C dyy
# 149 2.228752 10 H s 64 -1.916055 3 C s
# 84 1.552344 3 C dxz 66 1.378746 3 C py
# 109 1.287095 6 H s 35 -1.227410 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.828030D+00
# MO Center= -9.5D-01, 6.9D-02, -1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.336401 2 C s 99 -2.409072 5 H s
# 72 -2.251335 3 C s 82 1.731353 3 C dxx
# 14 -1.255748 1 C s 64 1.243037 3 C s
# 65 1.164198 3 C px 84 1.142399 3 C dxz
# 39 -1.006673 2 C s 57 0.866219 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.891602D+00
# MO Center= -4.9D-02, 2.0D-01, -3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.410210 2 C s 14 -5.359486 1 C s
# 72 -1.924568 3 C s 11 1.584257 1 C px
# 40 1.380906 2 C px 7 1.323460 1 C px
# 140 -1.314115 9 H s 15 -1.278928 1 C px
# 36 1.193420 2 C px 150 -1.108770 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.946517D+00
# MO Center= 2.3D-01, -9.1D-02, 3.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 1.417957 9 H s 99 -1.382565 5 H s
# 43 -1.275270 2 C s 65 1.009301 3 C px
# 39 -0.982954 2 C s 37 -0.958630 2 C py
# 14 0.923597 1 C s 26 -0.905655 1 C dxz
# 82 0.854933 3 C dxx 149 -0.826442 10 H s
#
# Vector 132 Occ=0.000000D+00 E= 3.953059D+00
# MO Center= 5.5D-01, -3.0D-01, 4.2D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.122330 2 C s 72 -1.433440 3 C s
# 14 -0.671382 1 C s 41 0.653369 2 C py
# 10 -0.639002 1 C s 153 0.614622 10 H py
# 156 -0.565838 10 H py 104 -0.546653 5 H pz
# 109 -0.542850 6 H s 69 0.502238 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 3.987691D+00
# MO Center= 6.4D-01, -4.0D-01, 3.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.525991 2 C s 14 -0.708525 1 C s
# 139 -0.678839 9 H s 94 -0.653930 4 H pz
# 72 -0.623088 3 C s 97 0.611104 4 H pz
# 119 0.608099 7 H s 103 -0.591307 5 H py
# 26 -0.548852 1 C dxz 70 -0.521687 3 C py
#
# Vector 134 Occ=0.000000D+00 E= 4.000150D+00
# MO Center= 3.3D-01, 2.7D-02, -9.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.553066 2 C s 89 1.068647 4 H s
# 99 1.037559 5 H s 83 -0.950924 3 C dxy
# 82 -0.872451 3 C dxx 57 -0.772976 2 C dyz
# 64 -0.760457 3 C s 58 -0.751321 2 C dzz
# 35 -0.680076 2 C s 149 0.642042 10 H s
#
# Vector 135 Occ=0.000000D+00 E= 4.017918D+00
# MO Center= 9.8D-01, -4.7D-01, 6.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.313146 1 C s 43 -1.724013 2 C s
# 39 1.166171 2 C s 83 -0.821252 3 C dxy
# 85 -0.726914 3 C dyy 89 0.722564 4 H s
# 44 0.710618 2 C px 10 -0.618199 1 C s
# 15 0.604326 1 C px 104 -0.592483 5 H pz
#
# Vector 136 Occ=0.000000D+00 E= 4.055472D+00
# MO Center= -4.6D-01, 2.1D-01, -2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.158145 2 C dxz 43 -1.113373 2 C s
# 14 1.086721 1 C s 84 -0.803380 3 C dxz
# 109 -0.780304 6 H s 99 0.763197 5 H s
# 44 0.686014 2 C px 83 0.657105 3 C dxy
# 89 -0.653491 4 H s 68 -0.649880 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.067604D+00
# MO Center= -4.3D-01, 2.5D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.330847 1 C s 41 0.785964 2 C py
# 140 -0.697951 9 H s 145 0.699464 9 H px
# 43 -0.687080 2 C s 150 0.680993 10 H s
# 42 0.659935 2 C pz 54 -0.618228 2 C dxy
# 135 0.618749 8 H px 45 0.610821 2 C py
#
# Vector 138 Occ=0.000000D+00 E= 4.114197D+00
# MO Center= 3.0D-01, -9.4D-02, 4.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.339146 2 C s 68 -2.114421 3 C s
# 35 -1.227455 2 C s 43 -1.158297 2 C s
# 71 1.002771 3 C pz 70 -0.989946 3 C py
# 72 0.864160 3 C s 64 0.798623 3 C s
# 42 0.789166 2 C pz 12 -0.754232 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.140230D+00
# MO Center= -1.0D+00, 9.3D-02, -3.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.947915 1 C pz 28 -0.922382 1 C dyz
# 137 -0.773088 8 H pz 40 -0.740055 2 C px
# 134 0.736712 8 H pz 14 0.701997 1 C s
# 70 0.637260 3 C py 9 -0.602899 1 C pz
# 117 -0.517118 6 H pz 41 -0.512215 2 C py
#
# Vector 140 Occ=0.000000D+00 E= 4.147815D+00
# MO Center= -7.2D-01, 1.3D-01, -4.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.186258 1 C s 72 -1.004118 3 C s
# 41 0.921739 2 C py 13 -0.840924 1 C pz
# 68 0.835694 3 C s 39 -0.802496 2 C s
# 71 -0.732152 3 C pz 11 -0.713471 1 C px
# 116 0.679514 6 H py 99 0.593807 5 H s
#
# Vector 141 Occ=0.000000D+00 E= 4.181703D+00
# MO Center= 1.4D-01, 2.4D-01, -2.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.251783 2 C s 39 1.947015 2 C s
# 72 -1.931285 3 C s 42 -1.282836 2 C pz
# 14 1.196618 1 C s 10 -1.177917 1 C s
# 11 -0.995176 1 C px 89 0.951320 4 H s
# 109 -0.925528 6 H s 83 -0.850233 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.223102D+00
# MO Center= -5.3D-02, 1.5D-01, -6.5D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.489822 2 C s 10 -1.806596 1 C s
# 68 -1.787567 3 C s 41 -1.275288 2 C py
# 69 1.081530 3 C px 42 1.014621 2 C pz
# 35 -0.948723 2 C s 14 -0.905525 1 C s
# 12 0.857680 1 C py 40 -0.833919 2 C px
#
# Vector 143 Occ=0.000000D+00 E= 4.254205D+00
# MO Center= -8.3D-02, 2.6D-01, -3.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.125636 2 C s 68 -2.579714 3 C s
# 43 1.514345 2 C s 14 1.433033 1 C s
# 99 1.185782 5 H s 11 -1.049061 1 C px
# 42 0.930042 2 C pz 83 -0.922272 3 C dxy
# 89 0.905437 4 H s 130 -0.851266 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 4.335330D+00
# MO Center= -7.6D-01, 2.2D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.916877 1 C s 99 1.462644 5 H s
# 43 1.429839 2 C s 82 -1.307805 3 C dxx
# 14 1.285727 1 C s 129 -1.227920 8 H s
# 40 -1.221415 2 C px 119 -1.173608 7 H s
# 109 -1.140340 6 H s 7 -1.083763 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.550892D+00
# MO Center= 2.9D-01, -1.8D-01, 1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.285902 2 C s 68 2.265474 3 C s
# 72 -2.169199 3 C s 14 1.506999 1 C s
# 89 -1.433696 4 H s 99 -1.393215 5 H s
# 39 -1.125240 2 C s 83 1.108551 3 C dxy
# 150 -0.842046 10 H s 82 0.824559 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 4.822773D+00
# MO Center= -7.5D-02, -3.3D-02, -2.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.477045 2 C s 14 -2.026741 1 C s
# 36 -1.563393 2 C px 7 -1.356769 1 C px
# 39 -1.164738 2 C s 68 0.970208 3 C s
# 24 -0.945027 1 C dxx 6 -0.877892 1 C s
# 53 0.831921 2 C dxx 40 -0.729784 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.943492D+00
# MO Center= 5.4D-01, -1.4D-01, -8.7D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.513531 2 C s 72 -2.215632 3 C s
# 14 -2.110895 1 C s 35 1.305155 2 C s
# 38 1.200319 2 C pz 64 -1.200897 3 C s
# 58 1.052885 2 C dzz 10 0.986321 1 C s
# 82 -0.963333 3 C dxx 56 0.934813 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.035150D+00
# MO Center= 1.1D+00, -7.5D-01, 8.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.085209 5 H s 65 1.073290 3 C px
# 90 -0.991340 4 H s 102 0.851946 5 H px
# 73 -0.846759 3 C px 66 0.787840 3 C py
# 78 0.754067 3 C dxz 93 0.730946 4 H py
# 89 0.711572 4 H s 79 -0.558023 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.061020D+00
# MO Center= -1.6D-01, 3.2D-01, -3.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.204981 2 C py 139 -1.162928 9 H s
# 8 0.965761 1 C py 149 0.951200 10 H s
# 129 0.837380 8 H s 143 0.763647 9 H py
# 54 0.744776 2 C dxy 133 0.631401 8 H py
# 140 0.633210 9 H s 19 -0.612417 1 C dxy
#
# Vector 150 Occ=0.000000D+00 E= 5.105599D+00
# MO Center= -1.3D+00, 6.0D-01, -2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.206540 2 C s 72 -2.317620 3 C s
# 9 -1.461572 1 C pz 39 -1.143795 2 C s
# 22 -1.113622 1 C dyz 55 -1.042106 2 C dxz
# 109 -0.991393 6 H s 20 0.952398 1 C dxz
# 119 0.811767 7 H s 68 0.783036 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.111243D+00
# MO Center= -5.2D-01, 1.7D-01, -3.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.318618 2 C s 8 1.133181 1 C py
# 72 -0.852356 3 C s 19 -0.783561 1 C dxy
# 54 0.706947 2 C dxy 133 0.707329 8 H py
# 140 -0.622514 9 H s 109 -0.615996 6 H s
# 129 0.617916 8 H s 143 -0.570492 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.765320D+00
# MO Center= 6.4D-01, -2.5D-01, 2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.522300 3 C s 39 4.831881 2 C s
# 68 4.057569 3 C s 35 3.824775 2 C s
# 10 -2.668928 1 C s 76 -2.459814 3 C dxx
# 79 -2.471094 3 C dyy 81 -2.465840 3 C dzz
# 50 -1.959625 2 C dyy 52 -1.959667 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825922D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.822726 1 C s 6 6.427368 1 C s
# 18 -3.091267 1 C dxx 21 -3.096364 1 C dyy
# 23 -3.095400 1 C dzz 29 -2.440374 1 C dzz
# 24 -2.411880 1 C dxx 27 -2.411344 1 C dyy
# 35 1.900024 2 C s 2 -1.756488 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.860242D+00
# MO Center= 5.8D-01, -8.8D-02, 8.4D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.996839 2 C s 68 -5.353150 3 C s
# 35 4.512535 2 C s 64 -3.839266 3 C s
# 50 -2.408779 2 C dyy 47 -2.390848 2 C dxx
# 52 -2.401903 2 C dzz 56 -2.192420 2 C dyy
# 53 -2.156266 2 C dxx 58 -2.115410 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.475313D+01
# MO Center= 8.9D-01, -5.1D-01, 5.8D-01, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.892847 3 C s 64 5.810630 3 C s
# 60 -4.190168 3 C s 81 -2.554000 3 C dzz
# 79 -2.539727 3 C dyy 76 -2.526006 3 C dxx
# 39 2.510706 2 C s 87 -2.426845 3 C dzz
# 59 2.373857 3 C s 72 -2.327941 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509874D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.187630 1 C s 6 5.652701 1 C s
# 2 -4.322247 1 C s 24 -2.673526 1 C dxx
# 18 -2.645583 1 C dxx 21 -2.629729 1 C dyy
# 23 -2.626641 1 C dzz 29 -2.568818 1 C dzz
# 27 -2.531384 1 C dyy 1 2.434411 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543524D+01
# MO Center= 3.1D-01, 2.0D-01, -2.5D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.910054 2 C s 35 4.706506 2 C s
# 31 -4.170085 2 C s 68 -4.089479 3 C s
# 10 -4.049849 1 C s 53 -2.967031 2 C dxx
# 56 -2.934570 2 C dyy 58 -2.843381 2 C dzz
# 50 -2.554467 2 C dyy 52 -2.554429 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.993 0.993 1.000 0.994 0.983 0.987 0.996 0.994 0.997 0.988
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.986 0.988 0.968 0.997 0.956 0.959 0.994 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.858 0.875 0.989 0.989 0.937 0.960 0.958 0.975 0.993
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.956 0.996 0.944 0.965 0.997 0.986 0.996 0.997 0.994 0.997
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.996 0.990 0.988 0.999 0.877 0.876 0.991 0.952 0.692
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.903 0.982 0.612 0.742 0.709 0.909 0.858 0.952 0.981 0.977
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.996 0.999 0.996 0.996 0.994 0.995 0.991 0.989 0.994 0.994
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.992 0.994 0.998 0.989 0.986 0.975 0.979 0.978 0.982 0.991
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.995 0.995 0.991 0.991 0.998 0.998 0.996 0.728 0.723 0.980
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.986 0.964 0.966 0.996 0.989 0.994 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 106 105 107 108 109 110
# overlap 0.998 0.950 0.923 0.999 0.766 0.817 0.967 0.999 0.997 0.991
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.953 0.950 0.979 0.958 0.932 0.909 0.942 0.948 0.938 0.996
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 125 124 126 127 128 129 130
# overlap 0.996 0.995 0.999 0.736 0.738 0.996 0.997 0.995 0.996 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 135 136 137 138 139 140
# overlap 0.892 0.889 0.992 0.888 0.887 0.994 0.995 0.999 0.975 0.971
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.997 0.998 1.000 0.999 1.000 1.000 1.000 0.999 0.999
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.998 0.988 0.997 0.987 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.04424923 y = -0.01462608 z = 0.01286485
#
# moments of inertia (a.u.)
# ------------------
# 95.004633340366 43.546918371488 -49.163462089644
# 43.546918371488 199.501343790766 34.970260849488
# -49.163462089644 34.970260849488 193.612448828056
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.017884 -0.957243 0.761426 0.177933
# 1 0 1 0 0.058449 0.611920 -0.408964 -0.144507
# 1 0 0 1 -0.123226 -0.611813 0.568875 -0.080289
#
# 2 2 0 0 -15.933554 -58.347370 -54.189629 96.603444
# 2 1 1 0 0.404507 14.057975 11.744791 -25.398258
# 2 1 0 1 0.106382 -15.696928 -13.916314 29.719624
# 2 0 2 0 -15.689574 -25.548983 -23.026269 32.885678
# 2 0 1 1 -0.172591 11.345927 10.375470 -21.893988
# 2 0 0 2 -16.302463 -28.035142 -23.795976 35.528654
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# charge = 0.00
# wavefunction = open shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000128 0.000119 0.000052
# 2 C 0.680945 0.508803 -0.636437 0.000038 0.000016 0.000062
# 3 C 1.824113 -1.157042 1.314756 0.000255 0.000020 -0.000156
# 4 H 0.881196 -2.873810 1.899159 0.000012 -0.000064 0.000007
# 5 H 3.709667 -0.822711 2.020453 -0.000268 0.000053 0.000093
# 6 H -2.968049 1.781652 -2.055882 0.000055 0.000000 0.000123
# 7 H -2.900252 1.271063 1.239500 0.000012 -0.000060 -0.000051
# 8 H -2.995103 -1.322202 -0.846708 0.000056 0.000010 -0.000066
# 9 H 1.430081 2.425744 -0.447449 0.000036 0.000038 -0.000081
# 10 H 1.280968 -0.116339 -2.529178 -0.000068 -0.000134 0.000016
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.04 | 16.12 |
# ----------------------------------------
# | WALL | 0.04 | 16.11 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 8 -118.51662705 -8.7D-07 0.00021 0.00005 0.00068 0.00132 876.6
# 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 1.53324 0.00001
# 2 Stretch 1 6 1.09032 -0.00011
# 3 Stretch 1 7 1.09036 -0.00007
# 4 Stretch 1 8 1.09128 -0.00002
# 5 Stretch 2 3 1.48632 -0.00005
# 6 Stretch 2 9 1.09369 0.00004
# 7 Stretch 2 10 1.10157 0.00001
# 8 Stretch 3 4 1.08164 0.00005
# 9 Stretch 3 5 1.07998 -0.00021
# 10 Bend 1 2 3 113.77782 -0.00000
# 11 Bend 1 2 9 109.97763 -0.00001
# 12 Bend 1 2 10 108.32808 -0.00000
# 13 Bend 2 1 6 111.15998 -0.00001
# 14 Bend 2 1 7 111.02930 0.00002
# 15 Bend 2 1 8 110.89660 -0.00004
# 16 Bend 2 3 4 120.59776 0.00001
# 17 Bend 2 3 5 121.27080 0.00002
# 18 Bend 3 2 9 109.81883 0.00001
# 19 Bend 3 2 10 109.64635 -0.00000
# 20 Bend 4 3 5 117.70606 -0.00002
# 21 Bend 6 1 7 108.07243 -0.00001
# 22 Bend 6 1 8 107.80654 0.00002
# 23 Bend 7 1 8 107.72981 0.00002
# 24 Bend 9 2 10 104.90409 0.00001
# 25 Torsion 1 2 3 4 33.62845 0.00001
# 26 Torsion 1 2 3 5 -154.02868 0.00006
# 27 Torsion 3 2 1 6 -178.90181 -0.00002
# 28 Torsion 3 2 1 7 60.75399 -0.00001
# 29 Torsion 3 2 1 8 -58.98238 -0.00002
# 30 Torsion 4 3 2 9 157.38297 0.00000
# 31 Torsion 4 3 2 10 -87.84850 0.00002
# 32 Torsion 5 3 2 9 -30.27416 0.00005
# 33 Torsion 5 3 2 10 84.49438 0.00007
# 34 Torsion 6 1 2 9 57.42981 -0.00002
# 35 Torsion 6 1 2 10 -56.69448 -0.00002
# 36 Torsion 7 1 2 9 -62.91438 -0.00002
# 37 Torsion 7 1 2 10 -177.03868 -0.00002
# 38 Torsion 8 1 2 9 177.34924 -0.00002
# 39 Torsion 8 1 2 10 63.22495 -0.00003
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 8 -118.51662705 -8.7D-07 0.00021 0.00005 0.00068 0.00132 876.6
# 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 1.53324 0.00001
# 2 Stretch 1 6 1.09032 -0.00011
# 3 Stretch 1 7 1.09036 -0.00007
# 4 Stretch 1 8 1.09128 -0.00002
# 5 Stretch 2 3 1.48632 -0.00005
# 6 Stretch 2 9 1.09369 0.00004
# 7 Stretch 2 10 1.10157 0.00001
# 8 Stretch 3 4 1.08164 0.00005
# 9 Stretch 3 5 1.07998 -0.00021
# 10 Bend 1 2 3 113.77782 -0.00000
# 11 Bend 1 2 9 109.97763 -0.00001
# 12 Bend 1 2 10 108.32808 -0.00000
# 13 Bend 2 1 6 111.15998 -0.00001
# 14 Bend 2 1 7 111.02930 0.00002
# 15 Bend 2 1 8 110.89660 -0.00004
# 16 Bend 2 3 4 120.59776 0.00001
# 17 Bend 2 3 5 121.27080 0.00002
# 18 Bend 3 2 9 109.81883 0.00001
# 19 Bend 3 2 10 109.64635 -0.00000
# 20 Bend 4 3 5 117.70606 -0.00002
# 21 Bend 6 1 7 108.07243 -0.00001
# 22 Bend 6 1 8 107.80654 0.00002
# 23 Bend 7 1 8 107.72981 0.00002
# 24 Bend 9 2 10 104.90409 0.00001
# 25 Torsion 1 2 3 4 33.62845 0.00001
# 26 Torsion 1 2 3 5 -154.02868 0.00006
# 27 Torsion 3 2 1 6 -178.90181 -0.00002
# 28 Torsion 3 2 1 7 60.75399 -0.00001
# 29 Torsion 3 2 1 8 -58.98238 -0.00002
# 30 Torsion 4 3 2 9 157.38297 0.00000
# 31 Torsion 4 3 2 10 -87.84850 0.00002
# 32 Torsion 5 3 2 9 -30.27416 0.00005
# 33 Torsion 5 3 2 10 84.49438 0.00007
# 34 Torsion 6 1 2 9 57.42981 -0.00002
# 35 Torsion 6 1 2 10 -56.69448 -0.00002
# 36 Torsion 7 1 2 9 -62.91438 -0.00002
# 37 Torsion 7 1 2 10 -177.03868 -0.00002
# 38 Torsion 8 1 2 9 177.34924 -0.00002
# 39 Torsion 8 1 2 10 63.22495 -0.00003
#
#
#
# Geometry "geometry" -> "geometry"
# ---------------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 -1.17220895 0.30000217 -0.30252141
# 2 C 6.0000 0.36034060 0.26924714 -0.33678819
# 3 C 6.0000 0.96527916 -0.61228048 0.69573901
# 4 H 1.0000 0.46630868 -1.52075500 1.00499163
# 5 H 1.0000 1.96307116 -0.43536005 1.06917775
# 6 H 1.0000 -1.57062406 0.94280962 -1.08792586
# 7 H 1.0000 -1.53474712 0.67261750 0.65591510
# 8 H 1.0000 -1.58494061 -0.69967946 -0.44805835
# 9 H 1.0000 0.75676607 1.28364834 -0.23678000
# 10 H 1.0000 0.67785907 -0.06156378 -1.33838368
#
# Atomic Mass
# -----------
#
# C 12.000000
# H 1.007825
#
#
# Effective nuclear repulsion energy (a.u.) 75.9011570992
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# 0.1779329106 -0.1445070805 -0.0802886853
#
#
# 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 1.53324 0.01373
# 2 Stretch 1 6 1.09032 -0.00439
# 3 Stretch 1 7 1.09036 -0.00492
# 4 Stretch 1 8 1.09128 -0.00403
# 5 Stretch 2 3 1.48632 -0.00461
# 6 Stretch 2 9 1.09369 -0.00162
# 7 Stretch 2 10 1.10157 0.00654
# 8 Stretch 3 4 1.08164 -0.00278
# 9 Stretch 3 5 1.07998 -0.00439
# 10 Bend 1 2 3 113.77782 1.77820
# 11 Bend 1 2 9 109.97763 0.63750
# 12 Bend 1 2 10 108.32808 -1.38576
# 13 Bend 2 1 6 111.15998 0.95603
# 14 Bend 2 1 7 111.02930 -0.17890
# 15 Bend 2 1 8 110.89660 -0.34186
# 16 Bend 2 3 4 120.59776 -0.00385
# 17 Bend 2 3 5 121.27080 1.70346
# 18 Bend 3 2 9 109.81883 0.74084
# 19 Bend 3 2 10 109.64635 0.57229
# 20 Bend 4 3 5 117.70606 -0.52168
# 21 Bend 6 1 7 108.07243 0.06892
# 22 Bend 6 1 8 107.80654 -0.13734
# 23 Bend 7 1 8 107.72981 -0.38718
# 24 Bend 9 2 10 104.90409 -2.62402
# 25 Torsion 1 2 3 4 33.62845 -5.67639
# 26 Torsion 1 2 3 5 -154.02868 1.35504
# 27 Torsion 3 2 1 6 -178.90181 1.73899
# 28 Torsion 3 2 1 7 60.75399 1.13491
# 29 Torsion 3 2 1 8 -58.98238 1.97342
# 30 Torsion 4 3 2 9 157.38297 -3.09808
# 31 Torsion 4 3 2 10 -87.84850 -5.50884
# 32 Torsion 5 3 2 9 -30.27416 3.93334
# 33 Torsion 5 3 2 10 84.49438 1.52259
# 34 Torsion 6 1 2 9 57.42981 -0.90457
# 35 Torsion 6 1 2 10 -56.69448 2.66993
# 36 Torsion 7 1 2 9 -62.91438 -1.50864
# 37 Torsion 7 1 2 10 -177.03868 2.06585
# 38 Torsion 8 1 2 9 177.34924 -0.67014
# 39 Torsion 8 1 2 10 63.22495 2.90436
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 C | 1 C | 2.89741 | 1.53324
# 3 C | 2 C | 2.80874 | 1.48632
# 4 H | 3 C | 2.04399 | 1.08164
# 5 H | 3 C | 2.04086 | 1.07998
# 6 H | 1 C | 2.06040 | 1.09032
# 7 H | 1 C | 2.06047 | 1.09036
# 8 H | 1 C | 2.06222 | 1.09128
# 9 H | 2 C | 2.06678 | 1.09369
# 10 H | 2 C | 2.08166 | 1.10157
# ------------------------------------------------------------------------------
# number of included internuclear distances: 9
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 C | 1 C | 6 H | 111.16
# 2 C | 1 C | 7 H | 111.03
# 2 C | 1 C | 8 H | 110.90
# 6 H | 1 C | 7 H | 108.07
# 6 H | 1 C | 8 H | 107.81
# 7 H | 1 C | 8 H | 107.73
# 1 C | 2 C | 3 C | 113.78
# 1 C | 2 C | 9 H | 109.98
# 1 C | 2 C | 10 H | 108.33
# 3 C | 2 C | 9 H | 109.82
# 3 C | 2 C | 10 H | 109.65
# 9 H | 2 C | 10 H | 104.90
# 2 C | 3 C | 4 H | 120.60
# 2 C | 3 C | 5 H | 121.27
# 4 H | 3 C | 5 H | 117.71
# ------------------------------------------------------------------------------
# number of included internuclear angles: 15
# ==============================================================================
#
#
#
#
# Task times cpu: 875.3s wall: 876.5s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 875.5
# Time prior to 1st pass: 875.5
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62231634
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -118.5166270211 -1.94D+02 2.97D-06 1.54D-07 886.2
# 2.38D-06 1.48D-07
# d= 0,ls=0.0,diis 2 -118.5166269851 3.60D-08 3.63D-06 2.30D-07 897.0
# 2.93D-06 2.23D-07
#
#
# Total DFT energy = -118.516626985104
# One electron energy = -307.789271258294
# Coulomb energy = 132.261820970785
# Exchange-Corr. energy = -18.890333796816
# Nuclear repulsion energy = 75.901157099221
#
# Numeric. integr. density = 24.999992520698
#
# Total iterative time = 21.5s
#
#
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017754D+01
# MO Center= 9.6D-01, -6.0D-01, 6.8D-01, r^2= 5.1D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.561934 3 C s 60 0.450710 3 C s
# 68 0.060556 3 C s 30 0.057742 2 C s
# 31 0.046293 2 C s 64 0.034631 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017610D+01
# MO Center= 3.7D-01, 2.6D-01, -3.3D-01, r^2= 5.1D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.562263 2 C s 31 0.450670 2 C s
# 39 0.071959 2 C s 59 -0.057778 3 C s
# 60 -0.046264 3 C s 35 0.028550 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016303D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565152 1 C s 2 0.453121 1 C s
# 10 0.063614 1 C s 6 0.032271 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.888266D-01
# MO Center= 9.3D-02, 6.9D-02, -9.8D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.340513 2 C s 64 0.250362 3 C s
# 6 0.246772 1 C s 31 -0.126048 2 C s
# 39 0.109744 2 C s 68 0.091997 3 C s
# 2 -0.090514 1 C s 60 -0.088912 3 C s
# 30 -0.084630 2 C s 10 0.084138 1 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.801627D-01
# MO Center= -1.8D-01, -9.2D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.333795 1 C s 64 -0.334077 3 C s
# 68 -0.139795 3 C s 10 0.138907 1 C s
# 2 -0.121509 1 C s 60 0.117217 3 C s
# 36 -0.091168 2 C px 109 0.084152 6 H s
# 1 -0.081065 1 C s 59 0.077915 3 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.872580D-01
# MO Center= 2.7D-01, -6.0D-02, 1.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.287736 2 C s 64 -0.241837 3 C s
# 6 -0.170873 1 C s 68 -0.121422 3 C s
# 39 0.113482 2 C s 149 0.105962 10 H s
# 139 0.104888 9 H s 31 -0.100562 2 C s
# 89 -0.098758 4 H s 138 0.087107 9 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.621712D-01
# MO Center= 2.6D-01, 3.5D-02, 5.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.169633 2 C py 139 0.139610 9 H s
# 65 0.135095 3 C px 8 0.134107 1 C py
# 99 0.125445 5 H s 33 0.120537 2 C py
# 61 0.098546 3 C px 4 0.096657 1 C py
# 138 0.096011 9 H s 66 0.093551 3 C py
#
# Vector 8 Occ=1.000000D+00 E=-4.454654D-01
# MO Center= -8.9D-02, 1.3D-01, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.185474 2 C pz 9 0.178203 1 C pz
# 65 -0.150284 3 C px 149 -0.140725 10 H s
# 109 -0.133487 6 H s 34 0.130316 2 C pz
# 5 0.127932 1 C pz 99 -0.113039 5 H s
# 61 -0.104536 3 C px 119 0.103384 7 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.129308D-01
# MO Center= -5.1D-02, -3.5D-01, 1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.172416 3 C py 89 -0.172966 4 H s
# 8 -0.149867 1 C py 129 0.149809 8 H s
# 88 -0.126535 4 H s 36 0.124792 2 C px
# 62 0.122911 3 C py 7 -0.111297 1 C px
# 67 -0.109156 3 C pz 4 -0.106498 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.669334D-01
# MO Center= -3.9D-01, 1.4D-01, -7.7D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.179165 2 C px 7 0.175953 1 C px
# 119 -0.158617 7 H s 8 -0.151418 1 C py
# 32 -0.120616 2 C px 3 0.119430 1 C px
# 67 0.117803 3 C pz 118 -0.116025 7 H s
# 40 -0.114840 2 C px 11 0.110498 1 C px
#
# Vector 11 Occ=1.000000D+00 E=-3.581964D-01
# MO Center= -3.9D-01, 2.1D-01, -2.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.188206 1 C pz 109 -0.188137 6 H s
# 38 -0.163419 2 C pz 5 0.135727 1 C pz
# 108 -0.133850 6 H s 13 0.132592 1 C pz
# 119 0.126224 7 H s 66 -0.124194 3 C py
# 34 -0.113931 2 C pz 149 0.111766 10 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.472081D-01
# MO Center= -3.4D-02, 1.3D-01, -8.1D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.188642 9 H s 7 -0.156073 1 C px
# 36 0.151534 2 C px 37 0.151691 2 C py
# 129 0.150290 8 H s 138 0.135275 9 H s
# 65 -0.111227 3 C px 8 -0.109672 1 C py
# 140 0.109511 9 H s 33 0.107983 2 C py
#
# Vector 13 Occ=1.000000D+00 E=-2.063072D-01
# MO Center= 8.7D-01, -4.9D-01, 5.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.313771 3 C pz 67 0.295062 3 C pz
# 70 0.228207 3 C py 66 0.209144 3 C py
# 63 0.193011 3 C pz 69 -0.183318 3 C px
# 65 -0.163770 3 C px 150 0.159234 10 H s
# 62 0.136789 3 C py 149 0.133396 10 H s
#
# Vector 14 Occ=0.000000D+00 E=-5.472590D-03
# MO Center= -1.1D-01, 2.5D-01, -4.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.373800 1 C s 43 1.277286 2 C s
# 151 -1.043300 10 H s 111 -0.926279 6 H s
# 101 -0.911969 5 H s 121 -0.821258 7 H s
# 72 0.769136 3 C s 131 -0.758914 8 H s
# 141 -0.745526 9 H s 44 0.504455 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.489464D-02
# MO Center= 1.4D-01, 1.9D-01, 2.2D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.382525 1 C s 43 -5.053160 2 C s
# 101 2.340591 5 H s 111 -1.559832 6 H s
# 131 -1.542922 8 H s 73 -1.246438 3 C px
# 151 1.041961 10 H s 121 -0.801993 7 H s
# 44 0.782306 2 C px 141 0.785221 9 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.647884D-02
# MO Center= 2.7D-01, -5.7D-01, 3.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.801875 2 C s 72 -3.035954 3 C s
# 91 2.164334 4 H s 14 -2.094355 1 C s
# 141 -1.671066 9 H s 111 -1.325012 6 H s
# 101 1.018300 5 H s 151 -0.912251 10 H s
# 131 0.727885 8 H s 121 0.663963 7 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.288244D-02
# MO Center= 8.2D-03, 2.8D-01, -4.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.132184 10 H s 43 -2.376082 2 C s
# 141 -2.043185 9 H s 121 -1.877585 7 H s
# 14 1.846273 1 C s 45 1.264969 2 C py
# 46 0.959774 2 C pz 131 0.797397 8 H s
# 72 0.747803 3 C s 101 -0.660192 5 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.417972D-02
# MO Center= -1.4D-01, 4.1D-01, -2.3D-02, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.971414 2 C s 72 -5.855246 3 C s
# 14 -3.815739 1 C s 111 3.601758 6 H s
# 101 3.439924 5 H s 141 -2.813656 9 H s
# 74 -1.855366 3 C py 91 -1.842913 4 H s
# 46 1.256159 2 C pz 121 -1.076203 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.193717D-02
# MO Center= -3.4D-01, -4.1D-01, 3.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.950916 4 H s 101 -3.889149 5 H s
# 111 3.569825 6 H s 121 -3.068082 7 H s
# 73 2.884868 3 C px 72 -2.570795 3 C s
# 141 2.524446 9 H s 17 2.310371 1 C pz
# 151 -2.123092 10 H s 131 -1.914276 8 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.593769D-02
# MO Center= -8.4D-01, -3.2D-01, 4.6D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.444017 8 H s 121 -3.561031 7 H s
# 151 -2.895583 10 H s 141 2.789182 9 H s
# 16 1.630382 1 C py 46 -1.287511 2 C pz
# 45 -1.260424 2 C py 17 0.897965 1 C pz
# 91 -0.894096 4 H s 72 0.856705 3 C s
#
# Vector 21 Occ=0.000000D+00 E= 7.664985D-02
# MO Center= -5.1D-02, 1.2D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.597433 2 C s 72 -7.084931 3 C s
# 14 -4.638303 1 C s 46 3.351558 2 C pz
# 45 -3.045224 2 C py 44 -1.876000 2 C px
# 73 1.503849 3 C px 17 -1.459812 1 C pz
# 75 1.452338 3 C pz 16 1.428855 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 8.577988D-02
# MO Center= 3.3D-02, -2.6D-01, 2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.298480 2 C s 14 -3.276027 1 C s
# 72 -2.275036 3 C s 15 -2.150312 1 C px
# 141 1.550700 9 H s 44 -1.525047 2 C px
# 73 1.163924 3 C px 91 1.055804 4 H s
# 121 -1.020054 7 H s 16 0.987624 1 C py
#
# Vector 23 Occ=0.000000D+00 E= 9.967040D-02
# MO Center= 2.4D-01, -3.9D-02, 4.6D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.877313 2 C s 14 -11.283325 1 C s
# 72 -8.843963 3 C s 15 -4.128528 1 C px
# 75 3.165877 3 C pz 141 2.726067 9 H s
# 44 -2.414021 2 C px 46 2.350770 2 C pz
# 45 -2.182258 2 C py 151 2.081217 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.074893D-01
# MO Center= 4.0D-01, 6.3D-01, -3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.276339 3 C s 46 -2.510530 2 C pz
# 44 -2.366250 2 C px 45 2.055871 2 C py
# 101 1.946340 5 H s 91 -1.911193 4 H s
# 111 -1.884378 6 H s 131 1.704262 8 H s
# 68 1.323241 3 C s 17 1.221577 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.227467D-01
# MO Center= -4.2D-01, 1.7D-01, -4.8D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.048787 2 C s 14 5.703100 1 C s
# 131 -3.784099 8 H s 101 -2.914713 5 H s
# 111 -2.279289 6 H s 15 -2.124248 1 C px
# 16 -1.836245 1 C py 68 -1.578159 3 C s
# 73 1.547275 3 C px 10 -1.405276 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.270969D-01
# MO Center= -7.0D-02, 2.4D-01, 3.9D-02, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.947011 2 C s 131 5.016549 8 H s
# 121 -4.773968 7 H s 16 4.620887 1 C py
# 72 -4.314795 3 C s 45 -4.178457 2 C py
# 75 3.387536 3 C pz 14 3.238152 1 C s
# 44 2.988671 2 C px 17 2.826092 1 C pz
#
# Vector 27 Occ=0.000000D+00 E= 1.320948D-01
# MO Center= -6.8D-02, -6.5D-01, 2.0D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.872794 1 C s 44 7.853100 2 C px
# 15 6.477544 1 C px 91 -5.589704 4 H s
# 74 -4.949707 3 C py 72 -3.712400 3 C s
# 131 3.561153 8 H s 121 3.290809 7 H s
# 75 3.248646 3 C pz 46 2.831302 2 C pz
#
# Vector 28 Occ=0.000000D+00 E= 1.343959D-01
# MO Center= 1.9D-01, -1.2D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.174985 2 C s 72 -13.316523 3 C s
# 14 -8.835162 1 C s 141 -4.079661 9 H s
# 151 -3.817936 10 H s 121 3.196416 7 H s
# 91 3.135039 4 H s 17 -2.209462 1 C pz
# 101 2.189080 5 H s 131 1.913022 8 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.391377D-01
# MO Center= 7.2D-02, 3.7D-01, -1.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 26.077639 1 C s 43 -12.999467 2 C s
# 72 -11.207610 3 C s 44 10.612402 2 C px
# 15 5.167958 1 C px 74 -4.124732 3 C py
# 111 -3.980012 6 H s 101 3.879269 5 H s
# 73 -3.552147 3 C px 17 -3.445831 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.461749D-01
# MO Center= 6.6D-02, -4.1D-02, -4.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.700317 1 C s 43 -12.002279 2 C s
# 151 5.832757 10 H s 141 -4.730899 9 H s
# 45 3.654806 2 C py 46 3.607673 2 C pz
# 44 3.418180 2 C px 15 2.802847 1 C px
# 91 2.252415 4 H s 121 -1.901166 7 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.558084D-01
# MO Center= 1.1D+00, -3.1D-01, 5.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.548943 1 C s 72 -7.804140 3 C s
# 101 -6.934946 5 H s 73 6.696209 3 C px
# 45 -5.538357 2 C py 91 5.015055 4 H s
# 141 4.405541 9 H s 43 -3.198214 2 C s
# 15 2.834027 1 C px 74 2.684226 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.671138D-01
# MO Center= -6.4D-01, 1.9D-01, -8.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.218724 2 C s 72 -30.797753 3 C s
# 111 7.731515 6 H s 46 5.831244 2 C pz
# 75 5.198735 3 C pz 14 -4.877787 1 C s
# 45 -4.648403 2 C py 73 4.423426 3 C px
# 74 -4.287402 3 C py 17 3.908313 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.722244D-01
# MO Center= 3.9D-01, -6.1D-01, 1.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.771915 1 C s 43 -15.509194 2 C s
# 101 -6.220958 5 H s 91 5.916566 4 H s
# 73 5.338432 3 C px 141 4.005060 9 H s
# 15 3.967343 1 C px 74 3.752670 3 C py
# 68 3.334492 3 C s 151 -3.030228 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.834438D-01
# MO Center= -4.6D-01, -1.4D-01, 1.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.035193 1 C s 43 -4.844145 2 C s
# 45 -3.964870 2 C py 151 -3.563294 10 H s
# 141 3.383142 9 H s 131 2.849986 8 H s
# 46 -2.778875 2 C pz 44 2.601613 2 C px
# 121 -2.546472 7 H s 90 -1.983374 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.947308D-01
# MO Center= -5.3D-01, 2.3D-01, 2.5D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.561631 3 C s 14 -5.680332 1 C s
# 43 -5.081544 2 C s 46 -4.637885 2 C pz
# 44 -4.132304 2 C px 74 3.842238 3 C py
# 15 -2.601330 1 C px 75 -2.602537 3 C pz
# 131 2.515476 8 H s 121 -2.398178 7 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.045616D-01
# MO Center= -4.4D-01, -3.5D-02, -3.1D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.395244 3 C s 43 -11.131281 2 C s
# 46 -3.387003 2 C pz 73 -3.021037 3 C px
# 121 2.527661 7 H s 17 -2.387667 1 C pz
# 75 -2.355371 3 C pz 130 2.357670 8 H s
# 45 2.336007 2 C py 150 -2.214250 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.411337D-01
# MO Center= -2.5D-01, -3.2D-03, -1.6D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.904682 2 C s 14 -21.892727 1 C s
# 72 -13.710101 3 C s 44 -6.690275 2 C px
# 73 6.129368 3 C px 15 -5.599154 1 C px
# 45 -4.574396 2 C py 101 -4.074139 5 H s
# 75 3.268459 3 C pz 150 -3.103240 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.595746D-01
# MO Center= 2.5D-01, 8.3D-02, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.594827 2 C s 14 -22.817082 1 C s
# 72 -12.191140 3 C s 74 -5.231322 3 C py
# 10 -5.150040 1 C s 73 -5.124919 3 C px
# 46 5.079624 2 C pz 101 4.750711 5 H s
# 140 -3.916383 9 H s 15 -3.873683 1 C px
#
# Vector 39 Occ=0.000000D+00 E= 2.782656D-01
# MO Center= -9.3D-02, 3.7D-02, -1.5D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.330560 1 C s 72 -10.887763 3 C s
# 39 -6.076706 2 C s 10 5.426304 1 C s
# 44 5.168635 2 C px 46 4.207052 2 C pz
# 74 -3.701533 3 C py 68 3.193177 3 C s
# 130 -3.145585 8 H s 75 3.000734 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.008902D-01
# MO Center= -1.5D-01, -8.8D-02, -3.8D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.763872 2 C s 72 -14.077835 3 C s
# 14 -10.184600 1 C s 10 -6.814880 1 C s
# 73 6.400797 3 C px 45 -4.748920 2 C py
# 75 4.127720 3 C pz 101 -3.825739 5 H s
# 111 3.664985 6 H s 39 3.272479 2 C s
#
# Vector 41 Occ=0.000000D+00 E= 3.275068D-01
# MO Center= 1.9D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.571780 2 C s 72 -23.093460 3 C s
# 39 6.737088 2 C s 150 -5.807481 10 H s
# 140 -5.614372 9 H s 68 -3.658566 3 C s
# 151 -3.600893 10 H s 75 3.442519 3 C pz
# 141 -3.337673 9 H s 120 -3.186345 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.046724D-01
# MO Center= -2.7D-01, 2.5D-01, -3.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.424812 2 C s 14 4.901604 1 C s
# 10 3.918192 1 C s 35 -2.603114 2 C s
# 44 2.000149 2 C px 6 -1.887753 1 C s
# 120 -1.682077 7 H s 130 -1.640916 8 H s
# 43 -1.579822 2 C s 58 -1.437616 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.165329D-01
# MO Center= 2.0D-01, -5.5D-02, 3.8D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.953572 2 C s 68 -7.782012 3 C s
# 72 -6.777888 3 C s 64 2.983279 3 C s
# 14 -2.911416 1 C s 46 2.457962 2 C pz
# 111 1.938959 6 H s 130 -1.931637 8 H s
# 82 1.678132 3 C dxx 45 -1.616353 2 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.242727D-01
# MO Center= -5.8D-01, 3.5D-01, -3.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.688898 3 C s 120 -2.402177 7 H s
# 68 -2.213549 3 C s 140 -2.101835 9 H s
# 141 -1.917804 9 H s 45 1.857958 2 C py
# 150 1.833270 10 H s 10 1.727733 1 C s
# 130 1.734061 8 H s 16 1.482005 1 C py
#
# Vector 45 Occ=0.000000D+00 E= 4.322570D-01
# MO Center= -1.6D-01, -5.6D-02, 1.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.854699 1 C s 91 3.925761 4 H s
# 72 3.844219 3 C s 74 3.692509 3 C py
# 43 -3.224639 2 C s 73 3.088109 3 C px
# 101 -3.096619 5 H s 110 -2.644032 6 H s
# 90 2.529461 4 H s 100 -2.264050 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.773910D-01
# MO Center= 1.1D-01, -1.6D-01, -4.5D-02, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.107459 1 C s 72 6.614544 3 C s
# 39 -5.135049 2 C s 46 -3.452912 2 C pz
# 43 -3.259728 2 C s 45 -3.241395 2 C py
# 6 -2.622221 1 C s 141 2.320987 9 H s
# 16 2.258603 1 C py 151 -2.269161 10 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.839243D-01
# MO Center= 4.5D-01, -2.8D-01, 7.3D-01, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.639052 3 C s 68 -2.607939 3 C s
# 43 -2.505008 2 C s 100 -2.337315 5 H s
# 45 2.306961 2 C py 39 -2.123557 2 C s
# 101 -1.975071 5 H s 16 -1.961490 1 C py
# 91 -1.670219 4 H s 10 1.583531 1 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.057931D-01
# MO Center= 2.5D-01, -4.1D-01, 8.6D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.893536 1 C s 39 -9.659186 2 C s
# 68 7.725648 3 C s 14 -5.924316 1 C s
# 72 -4.985856 3 C s 43 4.125061 2 C s
# 6 -2.882380 1 C s 64 -2.875590 3 C s
# 35 2.852591 2 C s 150 2.603338 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.291342D-01
# MO Center= 9.8D-03, -5.9D-02, 1.4D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.131963 3 C s 14 8.825835 1 C s
# 43 -6.209291 2 C s 44 4.820442 2 C px
# 72 -3.600823 3 C s 39 -2.575277 2 C s
# 64 -2.496557 3 C s 40 -2.344384 2 C px
# 15 2.314022 1 C px 17 -2.267478 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 5.398014D-01
# MO Center= 2.8D-01, -3.7D-01, 4.4D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.404131 1 C s 14 -2.672754 1 C s
# 71 1.785515 3 C pz 41 -1.670508 2 C py
# 111 1.534053 6 H s 68 1.402462 3 C s
# 13 -1.330616 1 C pz 40 1.303133 2 C px
# 44 -1.264096 2 C px 75 -1.094501 3 C pz
#
# Vector 51 Occ=0.000000D+00 E= 5.466497D-01
# MO Center= -1.3D-01, 2.2D-01, 3.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.514610 1 C s 39 -7.095979 2 C s
# 72 5.946474 3 C s 68 -4.041589 3 C s
# 6 -3.212055 1 C s 73 -3.190700 3 C px
# 45 2.827201 2 C py 43 -2.661774 2 C s
# 91 -2.513984 4 H s 121 2.380354 7 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.587265D-01
# MO Center= 4.7D-01, 3.8D-01, -4.3D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.739637 2 C s 72 -6.659480 3 C s
# 39 6.210527 2 C s 68 2.872902 3 C s
# 131 -2.546395 8 H s 140 -2.052752 9 H s
# 35 -1.907275 2 C s 46 1.912993 2 C pz
# 150 -1.879477 10 H s 12 1.558609 1 C py
#
# Vector 53 Occ=0.000000D+00 E= 5.596981D-01
# MO Center= -4.5D-02, -1.2D-02, -1.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.112596 2 C s 14 -3.725200 1 C s
# 68 -3.572142 3 C s 10 -3.104189 1 C s
# 111 -2.155197 6 H s 140 -2.048174 9 H s
# 11 1.942717 1 C px 141 1.945725 9 H s
# 15 -1.847647 1 C px 91 -1.696403 4 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.670047D-01
# MO Center= -6.6D-01, 4.1D-01, -3.8D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.447376 2 C s 14 -4.065201 1 C s
# 10 -3.790081 1 C s 44 -3.114232 2 C px
# 110 2.941766 6 H s 12 -2.654270 1 C py
# 121 -2.156708 7 H s 15 -2.074414 1 C px
# 11 1.997862 1 C px 40 1.953872 2 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.802220D-01
# MO Center= -8.3D-01, -1.6D-01, -1.5D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.279447 1 C s 14 3.401874 1 C s
# 91 -2.963512 4 H s 130 -2.833764 8 H s
# 131 2.613645 8 H s 73 -2.481185 3 C px
# 13 -2.458884 1 C pz 44 2.358269 2 C px
# 43 -2.322740 2 C s 101 2.332574 5 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.841971D-01
# MO Center= -3.8D-01, 1.5D-01, -3.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.971418 2 C s 43 13.143158 2 C s
# 68 -7.258032 3 C s 72 -7.129154 3 C s
# 14 -5.112463 1 C s 35 -4.445832 2 C s
# 150 -3.560403 10 H s 140 -3.494438 9 H s
# 11 -3.083868 1 C px 56 -2.431455 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.881301D-01
# MO Center= 2.4D-02, 1.3D-01, -2.6D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.875166 2 C s 151 -2.464717 10 H s
# 42 2.276119 2 C pz 43 -2.040580 2 C s
# 11 -1.914689 1 C px 14 1.885008 1 C s
# 15 1.559939 1 C px 13 1.464631 1 C pz
# 46 -1.413209 2 C pz 40 -1.273087 2 C px
#
# Vector 58 Occ=0.000000D+00 E= 6.126360D-01
# MO Center= 8.5D-01, -5.0D-01, 6.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.553246 5 H s 73 -4.131657 3 C px
# 90 -3.846550 4 H s 10 -2.993492 1 C s
# 69 -2.913692 3 C px 14 -2.786644 1 C s
# 17 -2.475570 1 C pz 46 2.447759 2 C pz
# 45 2.307451 2 C py 74 -2.298536 3 C py
#
# Vector 59 Occ=0.000000D+00 E= 6.280473D-01
# MO Center= 5.6D-01, -3.2D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.944523 2 C s 14 -12.237606 1 C s
# 39 12.001624 2 C s 68 -7.354019 3 C s
# 10 -4.694666 1 C s 150 -3.271937 10 H s
# 71 2.896611 3 C pz 69 2.806306 3 C px
# 44 -2.641470 2 C px 41 -2.530015 2 C py
#
# Vector 60 Occ=0.000000D+00 E= 6.442295D-01
# MO Center= 2.2D-01, -1.2D-01, 1.3D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.612963 1 C s 43 -10.291493 2 C s
# 10 8.965121 1 C s 72 7.744174 3 C s
# 39 7.307256 2 C s 68 -7.339431 3 C s
# 40 4.180228 2 C px 70 -3.341555 3 C py
# 110 -3.040713 6 H s 130 -2.922246 8 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.891480D-01
# MO Center= -5.4D-01, 2.3D-01, -1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.480993 3 C s 14 -12.616380 1 C s
# 43 -12.341652 2 C s 10 5.362882 1 C s
# 68 -4.240519 3 C s 120 3.451398 7 H s
# 130 3.308756 8 H s 11 3.175033 1 C px
# 44 -3.037683 2 C px 75 -2.861746 3 C pz
#
# Vector 62 Occ=0.000000D+00 E= 7.319660D-01
# MO Center= 1.8D-02, 2.1D-01, -3.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.062650 2 C s 39 -15.179638 2 C s
# 72 -14.357223 3 C s 14 -14.282727 1 C s
# 10 9.655803 1 C s 35 4.332174 2 C s
# 68 3.852778 3 C s 40 3.752498 2 C px
# 15 -3.335844 1 C px 140 -3.167257 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.784575D-01
# MO Center= -6.7D-02, 5.5D-02, -2.5D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.730177 2 C s 39 -4.628503 2 C s
# 72 -3.631085 3 C s 14 -3.513107 1 C s
# 68 2.464956 3 C s 10 2.451656 1 C s
# 12 -1.934772 1 C py 41 1.656113 2 C py
# 69 1.642155 3 C px 99 -1.543530 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.870817D-01
# MO Center= -1.0D-01, 2.2D-01, 2.4D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.831428 2 C s 14 -6.034744 1 C s
# 39 -5.267828 2 C s 10 3.791739 1 C s
# 72 -2.535805 3 C s 42 -1.873020 2 C pz
# 13 1.768731 1 C pz 70 1.559766 3 C py
# 6 -1.348279 1 C s 69 1.333212 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.384724D-01
# MO Center= -5.1D-01, 4.2D-02, -3.9D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.893363 3 C s 72 -2.867132 3 C s
# 43 2.825494 2 C s 10 -1.840627 1 C s
# 42 -1.143219 2 C pz 40 -1.028351 2 C px
# 45 -0.969098 2 C py 150 -0.928410 10 H s
# 13 0.908670 1 C pz 69 0.696596 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.029192D-01
# MO Center= 2.1D-01, -3.4D-01, 3.7D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.618087 3 C s 43 -3.179462 2 C s
# 68 -2.838787 3 C s 10 2.717723 1 C s
# 70 1.826999 3 C py 69 1.745661 3 C px
# 89 1.745467 4 H s 41 -1.296082 2 C py
# 91 -1.253222 4 H s 73 -1.094377 3 C px
#
# Vector 67 Occ=0.000000D+00 E= 9.238905D-01
# MO Center= 3.7D-01, -4.5D-01, 4.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.796263 2 C s 69 2.675159 3 C px
# 40 -2.396983 2 C px 72 -2.128083 3 C s
# 10 -2.039372 1 C s 99 -1.932624 5 H s
# 101 1.688783 5 H s 73 -1.526393 3 C px
# 44 1.379924 2 C px 70 1.327787 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 9.348939D-01
# MO Center= 2.1D-01, -1.0D-01, 2.7D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.846350 2 C s 41 -1.516426 2 C py
# 43 -1.512569 2 C s 42 1.382349 2 C pz
# 71 1.375524 3 C pz 10 -0.981574 1 C s
# 13 -0.895867 1 C pz 68 -0.836523 3 C s
# 119 0.831992 7 H s 101 0.819016 5 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.676771D-01
# MO Center= 4.0D-01, -4.2D-01, 4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.189214 2 C s 39 2.658540 2 C s
# 72 -2.413671 3 C s 10 -1.811121 1 C s
# 40 -1.255872 2 C px 11 -1.219997 1 C px
# 44 1.148995 2 C px 74 -1.135383 3 C py
# 35 -1.046057 2 C s 109 -1.047668 6 H s
#
# Vector 70 Occ=0.000000D+00 E= 1.008119D+00
# MO Center= -1.4D-02, -1.5D-01, 4.5D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.571408 2 C s 14 3.110846 1 C s
# 43 -2.313979 2 C s 12 1.878192 1 C py
# 41 -1.791936 2 C py 10 -1.528738 1 C s
# 129 1.427917 8 H s 56 -1.405182 2 C dyy
# 35 -1.360230 2 C s 139 1.280448 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.046832D+00
# MO Center= 4.5D-02, 1.6D-01, -1.3D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.399806 3 C s 39 -4.340485 2 C s
# 41 2.566329 2 C py 69 -1.923460 3 C px
# 71 -1.680208 3 C pz 73 1.673270 3 C px
# 13 -1.444600 1 C pz 43 1.444569 2 C s
# 64 -1.409541 3 C s 40 1.392076 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.070898D+00
# MO Center= 3.7D-01, -1.0D-01, 4.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.067183 2 C s 10 -4.418250 1 C s
# 68 -2.372906 3 C s 14 2.341953 1 C s
# 70 -1.600556 3 C py 6 1.575520 1 C s
# 41 1.451514 2 C py 35 -1.433451 2 C s
# 72 -1.427636 3 C s 140 -1.383191 9 H s
#
# Vector 73 Occ=0.000000D+00 E= 1.119769D+00
# MO Center= -4.7D-01, 1.3D-01, -2.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.537732 1 C s 43 -3.474210 2 C s
# 14 3.284473 1 C s 68 3.215222 3 C s
# 39 -2.925457 2 C s 6 -2.781756 1 C s
# 29 -2.348108 1 C dzz 40 -2.222783 2 C px
# 27 -2.093176 1 C dyy 41 1.603927 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 1.130370D+00
# MO Center= -5.4D-01, 2.0D-01, -2.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.618851 2 C s 42 5.095761 2 C pz
# 68 -4.859050 3 C s 13 -3.980117 1 C pz
# 72 2.892509 3 C s 70 -2.149179 3 C py
# 119 1.950747 7 H s 12 -1.903095 1 C py
# 149 1.864206 10 H s 43 -1.713993 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.153763D+00
# MO Center= -2.2D-01, 2.0D-01, -1.4D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.616961 2 C s 43 -3.502133 2 C s
# 42 3.394784 2 C pz 72 3.202697 3 C s
# 12 2.743510 1 C py 41 -2.526800 2 C py
# 64 -2.192675 3 C s 45 2.123307 2 C py
# 82 -1.906369 3 C dxx 87 -1.264788 3 C dzz
#
# Vector 76 Occ=0.000000D+00 E= 1.168109D+00
# MO Center= -2.9D-01, 2.8D-01, -2.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.173871 3 C s 64 -2.434961 3 C s
# 82 -1.709152 3 C dxx 85 -1.506249 3 C dyy
# 87 -1.419527 3 C dzz 120 1.385766 7 H s
# 72 -1.119009 3 C s 14 -1.019101 1 C s
# 12 -0.957286 1 C py 26 -0.922522 1 C dxz
#
# Vector 77 Occ=0.000000D+00 E= 1.195534D+00
# MO Center= -7.2D-02, 1.8D-02, -1.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.676849 1 C s 41 -3.034956 2 C py
# 72 2.589012 3 C s 68 -2.433641 3 C s
# 43 -2.141405 2 C s 29 -1.798572 1 C dzz
# 11 1.694598 1 C px 139 1.513433 9 H s
# 6 -1.497714 1 C s 42 -1.492375 2 C pz
#
# Vector 78 Occ=0.000000D+00 E= 1.209057D+00
# MO Center= -2.3D-01, 8.8D-02, -1.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.876471 3 C s 10 -3.840469 1 C s
# 43 -3.469734 2 C s 64 -2.725063 3 C s
# 14 2.447820 1 C s 87 -1.884205 3 C dzz
# 6 1.862272 1 C s 41 -1.762192 2 C py
# 45 1.705971 2 C py 27 1.665516 1 C dyy
#
# Vector 79 Occ=0.000000D+00 E= 1.220399D+00
# MO Center= 1.1D-01, -3.9D-02, 9.0D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.536901 3 C s 43 -3.686646 2 C s
# 14 3.577932 1 C s 71 -2.588775 3 C pz
# 39 -2.405656 2 C s 41 1.962947 2 C py
# 149 1.964074 10 H s 10 -1.693542 1 C s
# 64 -1.641652 3 C s 85 -1.624549 3 C dyy
#
# Vector 80 Occ=0.000000D+00 E= 1.254193D+00
# MO Center= -3.9D-01, -5.6D-02, 1.0D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.042256 1 C s 39 -4.602821 2 C s
# 11 4.067556 1 C px 43 -3.796942 2 C s
# 68 2.935085 3 C s 6 -2.835822 1 C s
# 27 -2.555557 1 C dyy 72 2.374444 3 C s
# 29 -2.231948 1 C dzz 71 -1.776872 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.282602D+00
# MO Center= 2.6D-01, -4.7D-03, 8.1D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.765216 1 C s 40 3.684896 2 C px
# 43 -3.220124 2 C s 14 2.129243 1 C s
# 11 2.002816 1 C px 90 -1.858850 4 H s
# 24 1.752844 1 C dxx 73 -1.552495 3 C px
# 39 -1.525617 2 C s 72 1.495769 3 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.304518D+00
# MO Center= -3.1D-01, -3.8D-04, -1.6D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.241044 3 C s 39 -9.202977 2 C s
# 72 -5.483081 3 C s 10 -3.675409 1 C s
# 69 -2.747484 3 C px 71 -2.734325 3 C pz
# 41 2.546216 2 C py 42 -2.387984 2 C pz
# 13 -2.242266 1 C pz 14 2.229012 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.339930D+00
# MO Center= -2.1D-01, 2.7D-01, -3.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.016088 2 C px 39 -2.562145 2 C s
# 10 2.195565 1 C s 44 -1.619014 2 C px
# 58 1.619738 2 C dzz 54 1.458864 2 C dxy
# 85 -1.445004 3 C dyy 24 1.385232 1 C dxx
# 120 -1.297519 7 H s 150 1.258672 10 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.358201D+00
# MO Center= 2.8D-01, 1.4D-01, -1.7D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.589817 2 C s 43 -4.542720 2 C s
# 35 -3.373307 2 C s 40 -2.643091 2 C px
# 56 -2.602246 2 C dyy 53 -2.148430 2 C dxx
# 58 -1.827372 2 C dzz 57 -1.812381 2 C dyz
# 109 1.718077 6 H s 14 1.608761 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.386211D+00
# MO Center= -3.4D-01, 2.0D-01, -5.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.499510 2 C s 99 2.402241 5 H s
# 82 -2.233536 3 C dxx 41 -2.124895 2 C py
# 14 -1.896286 1 C s 11 -1.834620 1 C px
# 64 -1.662163 3 C s 150 -1.606581 10 H s
# 110 1.567444 6 H s 12 -1.376653 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 1.408189D+00
# MO Center= 5.2D-02, -1.6D-01, 2.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.890643 3 C s 10 3.365633 1 C s
# 64 -3.059690 3 C s 87 -2.675438 3 C dzz
# 109 2.384014 6 H s 82 -2.215738 3 C dxx
# 29 -2.142231 1 C dzz 85 -2.083314 3 C dyy
# 39 -1.993409 2 C s 72 -1.925786 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.419289D+00
# MO Center= 3.0D-01, 2.2D-01, 3.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.360524 2 C s 43 3.675705 2 C s
# 72 -2.628818 3 C s 11 -2.455158 1 C px
# 140 -2.439999 9 H s 41 2.373244 2 C py
# 100 1.972833 5 H s 24 -1.858508 1 C dxx
# 58 -1.811801 2 C dzz 69 -1.741758 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.454343D+00
# MO Center= 2.6D-01, -1.5D-01, 1.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.756844 1 C s 43 -5.560428 2 C s
# 39 -5.267205 2 C s 6 -3.534347 1 C s
# 29 -3.504604 1 C dzz 119 3.219911 7 H s
# 72 2.998066 3 C s 89 -2.163023 4 H s
# 24 -2.086018 1 C dxx 100 1.904224 5 H s
#
# Vector 89 Occ=0.000000D+00 E= 1.457246D+00
# MO Center= -6.3D-01, 2.6D-01, 1.6D-01, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.170671 2 C s 43 3.269152 2 C s
# 119 2.903816 7 H s 14 -2.803265 1 C s
# 13 -2.457126 1 C pz 27 2.042204 1 C dyy
# 120 2.049387 7 H s 129 -1.950310 8 H s
# 109 -1.877764 6 H s 149 -1.823554 10 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.465557D+00
# MO Center= 8.4D-02, 1.5D-01, -2.5D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.823823 2 C s 10 -6.545945 1 C s
# 43 3.944821 2 C s 68 -3.306674 3 C s
# 58 -2.700729 2 C dzz 35 -2.452390 2 C s
# 83 -2.238839 3 C dxy 57 2.118782 2 C dyz
# 110 1.992049 6 H s 72 -1.976081 3 C s
#
# Vector 91 Occ=0.000000D+00 E= 1.476712D+00
# MO Center= -2.2D-01, -3.8D-02, 1.3D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.883965 2 C s 10 -4.726259 1 C s
# 72 -3.913938 3 C s 129 -2.526878 8 H s
# 27 2.387534 1 C dyy 89 -2.392430 4 H s
# 28 2.176465 1 C dyz 6 1.974036 1 C s
# 90 -1.962410 4 H s 12 -1.753403 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.505182D+00
# MO Center= 4.3D-01, -4.0D-01, 4.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.883292 2 C s 10 7.766368 1 C s
# 68 7.420133 3 C s 6 -4.067661 1 C s
# 27 -3.651783 1 C dyy 56 3.636459 2 C dyy
# 35 3.478009 2 C s 129 3.415085 8 H s
# 24 -2.580341 1 C dxx 53 2.277884 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.521636D+00
# MO Center= 1.3D-01, 1.8D-01, -2.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.287364 2 C s 14 -8.808039 1 C s
# 68 -6.192393 3 C s 39 4.916051 2 C s
# 10 3.591663 1 C s 6 -3.227177 1 C s
# 40 2.846738 2 C px 140 -2.582673 9 H s
# 15 -2.404182 1 C px 150 -2.206523 10 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.554871D+00
# MO Center= 1.6D-01, 4.0D-02, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.818104 2 C s 72 -9.649931 3 C s
# 10 6.985736 1 C s 39 -6.262372 2 C s
# 68 6.169700 3 C s 35 5.249396 2 C s
# 58 4.330279 2 C dzz 149 -4.344602 10 H s
# 53 3.470575 2 C dxx 85 -3.462735 3 C dyy
#
# Vector 95 Occ=0.000000D+00 E= 1.569076D+00
# MO Center= -3.0D-01, 1.4D-01, -6.2D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.994237 1 C s 68 -5.541541 3 C s
# 72 3.323631 3 C s 14 3.191122 1 C s
# 39 -2.599219 2 C s 43 -2.606266 2 C s
# 25 -1.975509 1 C dxy 110 -1.931527 6 H s
# 119 -1.909944 7 H s 54 -1.879094 2 C dxy
#
# Vector 96 Occ=0.000000D+00 E= 1.596757D+00
# MO Center= -4.9D-01, 3.6D-02, -2.3D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.691577 1 C s 139 -3.813467 9 H s
# 54 3.430329 2 C dxy 25 3.297206 1 C dxy
# 39 -3.145148 2 C s 43 2.776790 2 C s
# 56 2.638766 2 C dyy 35 2.375443 2 C s
# 27 -2.258772 1 C dyy 6 -2.212889 1 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.634044D+00
# MO Center= -4.8D-01, 1.8D-01, -2.5D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.234426 2 C s 14 9.277702 1 C s
# 35 -5.595050 2 C s 43 -4.634959 2 C s
# 6 4.395683 1 C s 56 -4.114297 2 C dyy
# 58 -4.096658 2 C dzz 53 -3.997028 2 C dxx
# 68 -3.956176 3 C s 109 -3.233861 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.700008D+00
# MO Center= -2.6D-03, -3.6D-01, 1.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.320442 2 C s 99 5.323543 5 H s
# 72 -5.085086 3 C s 82 -4.773729 3 C dxx
# 39 -4.367204 2 C s 68 4.204456 3 C s
# 64 -3.924690 3 C s 56 3.686963 2 C dyy
# 139 -3.458620 9 H s 35 3.233469 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.752045D+00
# MO Center= 2.2D-01, 1.4D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.172063 2 C s 55 -4.286108 2 C dxz
# 89 -4.119087 4 H s 72 -4.054117 3 C s
# 26 -3.436273 1 C dxz 68 3.341225 3 C s
# 83 2.956404 3 C dxy 42 -2.630087 2 C pz
# 6 2.459375 1 C s 85 2.468313 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.588707D+00
# MO Center= -7.5D-01, 2.1D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.689699 8 H s 119 2.489724 7 H s
# 139 -2.159755 9 H s 149 1.814155 10 H s
# 12 -1.759328 1 C py 41 1.702114 2 C py
# 13 -1.240844 1 C pz 16 1.198918 1 C py
# 42 1.083275 2 C pz 45 -1.017341 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.664844D+00
# MO Center= -4.5D-01, 3.0D-01, -1.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.094234 2 C s 72 -5.012351 3 C s
# 39 -4.114029 2 C s 109 -3.178684 6 H s
# 99 -2.393844 5 H s 14 -2.109956 1 C s
# 139 1.434043 9 H s 13 -1.390210 1 C pz
# 68 1.336798 3 C s 74 -1.321822 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.732217D+00
# MO Center= 6.2D-01, -5.1D-01, 4.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.338865 4 H s 72 2.880835 3 C s
# 99 2.625557 5 H s 64 -2.282525 3 C s
# 39 -2.230451 2 C s 10 1.464563 1 C s
# 82 -1.438551 3 C dxx 85 -1.295928 3 C dyy
# 43 -1.272253 2 C s 70 1.243689 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.757554D+00
# MO Center= 4.9D-01, -2.5D-01, 2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.656513 1 C s 43 -2.628914 2 C s
# 39 2.463359 2 C s 109 2.070026 6 H s
# 149 -2.059026 10 H s 10 -1.977346 1 C s
# 119 1.396346 7 H s 99 -1.039582 5 H s
# 71 0.859364 3 C pz 67 -0.827819 3 C pz
#
# Vector 104 Occ=0.000000D+00 E= 2.814429D+00
# MO Center= 4.3D-01, -2.9D-01, 3.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.381159 2 C s 89 -3.362381 4 H s
# 139 3.257005 9 H s 14 -3.222063 1 C s
# 129 -1.894718 8 H s 72 -1.829500 3 C s
# 99 1.810949 5 H s 109 -1.620025 6 H s
# 69 -1.596551 3 C px 73 1.493584 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.871432D+00
# MO Center= 2.3D-01, 4.6D-02, 7.8D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -1.975639 5 H s 14 1.899267 1 C s
# 109 1.881672 6 H s 139 1.793685 9 H s
# 149 -1.795569 10 H s 41 -1.733932 2 C py
# 43 -1.711939 2 C s 69 1.694051 3 C px
# 119 1.600268 7 H s 73 -1.295311 3 C px
#
# Vector 106 Occ=0.000000D+00 E= 2.879796D+00
# MO Center= 7.7D-02, 3.6D-01, -6.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.628647 10 H s 43 2.938663 2 C s
# 139 2.813363 9 H s 39 -2.727333 2 C s
# 119 -1.808250 7 H s 109 1.363825 6 H s
# 148 -1.190059 10 H s 13 1.156297 1 C pz
# 35 -1.152152 2 C s 99 -1.152319 5 H s
#
# Vector 107 Occ=0.000000D+00 E= 2.929027D+00
# MO Center= -9.5D-02, -1.1D-01, 2.6D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.838783 1 C s 43 -4.053460 2 C s
# 99 3.520680 5 H s 119 3.044370 7 H s
# 129 3.044807 8 H s 64 -2.562921 3 C s
# 10 -1.936973 1 C s 35 1.919905 2 C s
# 53 1.759855 2 C dxx 6 -1.739271 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.004906D+00
# MO Center= -4.4D-02, -7.3D-02, 8.5D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.095516 8 H s 89 2.072540 4 H s
# 119 -1.601679 7 H s 10 1.433590 1 C s
# 64 -1.394515 3 C s 149 -1.211073 10 H s
# 6 1.193438 1 C s 99 1.145738 5 H s
# 86 1.108745 3 C dyz 109 -1.083259 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.093738D+00
# MO Center= 7.5D-02, 5.7D-02, -4.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.500342 2 C s 72 -2.414622 3 C s
# 109 -2.352079 6 H s 14 -1.785131 1 C s
# 89 -1.627047 4 H s 99 -1.574106 5 H s
# 86 -1.053514 3 C dyz 68 0.896937 3 C s
# 64 0.883123 3 C s 13 -0.876260 1 C pz
#
# Vector 110 Occ=0.000000D+00 E= 3.188626D+00
# MO Center= -6.1D-01, 1.3D-01, -3.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 1.869861 7 H s 13 -1.225116 1 C pz
# 39 -1.227053 2 C s 129 -1.181271 8 H s
# 109 -1.043969 6 H s 26 1.003258 1 C dxz
# 149 1.002454 10 H s 28 -0.885130 1 C dyz
# 41 0.887757 2 C py 72 -0.884726 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.217064D+00
# MO Center= -3.9D-01, -5.1D-02, -3.0D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.334336 3 C s 129 -1.294118 8 H s
# 43 -1.218011 2 C s 25 1.197240 1 C dxy
# 109 1.201754 6 H s 39 1.171967 2 C s
# 19 -0.913221 1 C dxy 10 -0.887422 1 C s
# 12 -0.869313 1 C py 119 0.838257 7 H s
#
# Vector 112 Occ=0.000000D+00 E= 3.244580D+00
# MO Center= 2.9D-01, 1.1D-03, -8.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.262704 4 H s 139 1.742849 9 H s
# 129 1.408882 8 H s 10 -1.017690 1 C s
# 149 -1.021961 10 H s 39 -1.012710 2 C s
# 70 0.899190 3 C py 42 -0.868727 2 C pz
# 41 -0.839946 2 C py 83 -0.821077 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.289596D+00
# MO Center= 5.1D-01, -2.1D-01, 2.7D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.710185 1 C s 43 -1.394127 2 C s
# 84 1.391023 3 C dxz 39 -1.351514 2 C s
# 119 -1.294905 7 H s 14 1.274141 1 C s
# 149 -1.074131 10 H s 78 -0.984644 3 C dxz
# 40 0.823258 2 C px 53 0.749956 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.311048D+00
# MO Center= 6.0D-01, -4.4D-01, 3.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.975719 1 C s 68 -1.752117 3 C s
# 72 1.504093 3 C s 64 1.281147 3 C s
# 83 -1.137078 3 C dxy 6 -1.112267 1 C s
# 77 1.103219 3 C dxy 40 1.023379 2 C px
# 82 0.957965 3 C dxx 27 -0.887204 1 C dyy
#
# Vector 115 Occ=0.000000D+00 E= 3.374279D+00
# MO Center= 5.3D-01, -3.6D-01, 4.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.802680 1 C s 149 -1.560738 10 H s
# 42 -1.358550 2 C pz 41 -1.088855 2 C py
# 99 0.961622 5 H s 39 -0.926195 2 C s
# 129 -0.922483 8 H s 40 0.895222 2 C px
# 100 -0.766690 5 H s 79 -0.760881 3 C dyy
#
# Vector 116 Occ=0.000000D+00 E= 3.415683D+00
# MO Center= 3.0D-01, -2.4D-01, 3.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.301007 3 C s 39 -2.364805 2 C s
# 72 -2.375583 3 C s 10 -2.187715 1 C s
# 42 -2.139515 2 C pz 6 1.475724 1 C s
# 149 -1.358864 10 H s 43 1.258114 2 C s
# 27 1.166209 1 C dyy 69 -1.090078 3 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.453519D+00
# MO Center= -3.9D-01, 2.2D-01, -2.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.466872 2 C s 10 -5.265196 1 C s
# 11 -3.605471 1 C px 40 -3.384462 2 C px
# 53 1.738310 2 C dxx 7 -1.716174 1 C px
# 24 -1.653965 1 C dxx 36 -1.451895 2 C px
# 72 -1.339990 3 C s 44 1.276915 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.478531D+00
# MO Center= -2.9D-01, 2.5D-02, -9.1D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.788767 5 H s 10 -1.572426 1 C s
# 129 -1.482698 8 H s 89 1.325081 4 H s
# 25 1.271894 1 C dxy 83 -1.240572 3 C dxy
# 8 -1.232354 1 C py 149 -1.171276 10 H s
# 64 -1.145300 3 C s 65 -1.147055 3 C px
#
# Vector 119 Occ=0.000000D+00 E= 3.491725D+00
# MO Center= 1.3D-01, -1.8D-01, 2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.889791 3 C s 39 -2.363101 2 C s
# 41 2.131651 2 C py 129 -1.771154 8 H s
# 66 1.475916 3 C py 71 -1.352033 3 C pz
# 6 1.329829 1 C s 27 1.331182 1 C dyy
# 38 -1.232729 2 C pz 109 -1.217112 6 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.543707D+00
# MO Center= -6.4D-01, 2.2D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.041405 3 C s 43 -2.577251 2 C s
# 42 1.771635 2 C pz 13 -1.578694 1 C pz
# 139 1.555529 9 H s 26 -1.528244 1 C dxz
# 99 1.498411 5 H s 28 -1.272409 1 C dyz
# 37 -1.273800 2 C py 41 -1.245032 2 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.561410D+00
# MO Center= -6.3D-01, 2.6D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.615654 7 H s 9 -2.224252 1 C pz
# 129 -1.919725 8 H s 8 -1.666760 1 C py
# 72 1.597492 3 C s 13 -1.585472 1 C pz
# 57 -1.438283 2 C dyz 127 -1.191886 7 H pz
# 41 -1.003424 2 C py 89 0.994282 4 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.576205D+00
# MO Center= 1.3D-02, 1.2D-01, -2.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.820657 9 H s 41 -2.504000 2 C py
# 37 -2.068971 2 C py 149 -1.973875 10 H s
# 89 1.418175 4 H s 72 1.261605 3 C s
# 129 1.190850 8 H s 12 1.173671 1 C py
# 69 1.170974 3 C px 38 -1.080266 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 3.632245D+00
# MO Center= -1.7D-01, 2.5D-01, -2.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.621478 2 C dxy 109 -2.545040 6 H s
# 28 -1.940797 1 C dyz 9 -1.669326 1 C pz
# 149 -1.462140 10 H s 25 1.359525 1 C dxy
# 58 1.315839 2 C dzz 35 1.245022 2 C s
# 6 1.197427 1 C s 48 -1.190900 2 C dxy
#
# Vector 124 Occ=0.000000D+00 E= 3.647564D+00
# MO Center= 4.8D-02, 7.7D-02, -8.5D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.689768 2 C s 68 -2.329377 3 C s
# 129 -1.995817 8 H s 55 1.881742 2 C dxz
# 149 -1.874950 10 H s 54 -1.757213 2 C dxy
# 70 -1.596895 3 C py 58 1.552573 2 C dzz
# 43 1.532254 2 C s 40 1.497548 2 C px
#
# Vector 125 Occ=0.000000D+00 E= 3.650155D+00
# MO Center= -2.2D-02, 1.4D-01, -2.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -3.059931 9 H s 119 -2.932369 7 H s
# 6 2.873282 1 C s 56 2.479765 2 C dyy
# 29 2.345000 1 C dzz 35 2.221312 2 C s
# 40 2.145237 2 C px 14 -1.923612 1 C s
# 39 1.604141 2 C s 109 -1.557059 6 H s
#
# Vector 126 Occ=0.000000D+00 E= 3.671777D+00
# MO Center= -4.6D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.166849 6 H s 129 -2.780664 8 H s
# 28 2.267664 1 C dyz 8 -2.202446 1 C py
# 9 1.719754 1 C pz 25 1.723912 1 C dxy
# 12 -1.574526 1 C py 57 -1.423429 2 C dyz
# 26 -1.395106 1 C dxz 89 -1.229122 4 H s
#
# Vector 127 Occ=0.000000D+00 E= 3.765914D+00
# MO Center= -1.7D-01, -8.5D-03, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.597053 2 C s 99 -3.600591 5 H s
# 82 2.963956 3 C dxx 64 2.432563 3 C s
# 72 -2.401007 3 C s 57 1.916865 2 C dyz
# 119 1.673752 7 H s 89 -1.656637 4 H s
# 84 1.324683 3 C dxz 109 1.282474 6 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.799094D+00
# MO Center= 3.7D-01, 3.3D-02, 7.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.311138 4 H s 55 3.087073 2 C dxz
# 85 -2.341023 3 C dyy 83 -2.301345 3 C dxy
# 149 2.240096 10 H s 64 -1.945388 3 C s
# 84 1.550971 3 C dxz 66 1.367831 3 C py
# 109 1.317611 6 H s 35 -1.234510 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.825533D+00
# MO Center= -1.0D+00, 1.1D-01, -1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.171269 2 C s 99 -2.272539 5 H s
# 72 -2.167806 3 C s 82 1.641840 3 C dxx
# 64 1.291906 3 C s 14 -1.187485 1 C s
# 39 -1.088456 2 C s 65 1.013387 3 C px
# 84 0.987323 3 C dxz 57 0.856897 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.885570D+00
# MO Center= -2.6D-02, 2.0D-01, -3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.536553 2 C s 14 -5.363509 1 C s
# 72 -2.036873 3 C s 11 1.556805 1 C px
# 40 1.359458 2 C px 140 -1.341620 9 H s
# 7 1.306272 1 C px 15 -1.281451 1 C px
# 36 1.176460 2 C px 139 -1.137919 9 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.944186D+00
# MO Center= 2.7D-01, 8.5D-02, -4.6D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.208898 5 H s 139 -1.130191 9 H s
# 37 1.000139 2 C py 149 0.920131 10 H s
# 65 -0.783287 3 C px 39 0.761834 2 C s
# 26 0.709765 1 C dxz 82 -0.695247 3 C dxx
# 58 -0.674648 2 C dzz 146 0.636227 9 H py
#
# Vector 132 Occ=0.000000D+00 E= 3.948494D+00
# MO Center= 5.1D-01, -4.7D-01, 3.3D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.512624 2 C s 72 -1.435139 3 C s
# 14 -0.982996 1 C s 139 -0.958676 9 H s
# 39 0.763258 2 C s 41 0.751623 2 C py
# 10 -0.671934 1 C s 84 -0.652009 3 C dxz
# 104 -0.635382 5 H pz 9 -0.627642 1 C pz
#
# Vector 133 Occ=0.000000D+00 E= 3.982848D+00
# MO Center= 6.7D-01, -3.6D-01, 3.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.404106 2 C s 103 -0.635983 5 H py
# 26 -0.630519 1 C dxz 139 -0.632251 9 H s
# 14 -0.626559 1 C s 94 -0.621733 4 H pz
# 97 0.578632 4 H pz 119 0.568757 7 H s
# 72 -0.565387 3 C s 106 0.554137 5 H py
#
# Vector 134 Occ=0.000000D+00 E= 3.990489D+00
# MO Center= 7.2D-01, -5.6D-01, 4.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.679100 1 C s 43 -0.922285 2 C s
# 39 -0.875900 2 C s 82 0.737652 3 C dxx
# 99 -0.711064 5 H s 94 0.642336 4 H pz
# 89 -0.625387 4 H s 78 0.615951 3 C dxz
# 57 0.611810 2 C dyz 107 0.541282 5 H pz
#
# Vector 135 Occ=0.000000D+00 E= 4.004608D+00
# MO Center= 6.3D-01, 4.6D-02, 1.2D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.832796 1 C s 39 1.711988 2 C s
# 43 -1.493371 2 C s 83 -1.135653 3 C dxy
# 89 1.131852 4 H s 85 -0.821496 3 C dyy
# 64 -0.802735 3 C s 99 0.757886 5 H s
# 44 0.679121 2 C px 35 -0.669821 2 C s
#
# Vector 136 Occ=0.000000D+00 E= 4.053757D+00
# MO Center= -4.2D-01, 2.0D-01, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.104407 2 C dxz 43 -1.078248 2 C s
# 14 1.035604 1 C s 99 0.849493 5 H s
# 84 -0.793064 3 C dxz 109 -0.782702 6 H s
# 44 0.673114 2 C px 57 -0.631311 2 C dyz
# 112 -0.614632 6 H px 68 -0.608134 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.065103D+00
# MO Center= -5.5D-01, 2.4D-01, -2.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.321326 1 C s 41 0.796006 2 C py
# 150 0.708160 10 H s 43 -0.701039 2 C s
# 140 -0.694517 9 H s 145 0.673910 9 H px
# 42 0.645162 2 C pz 45 0.630475 2 C py
# 54 -0.621758 2 C dxy 135 0.613365 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.115473D+00
# MO Center= 2.4D-01, -5.9D-02, 4.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.308615 2 C s 68 -2.127958 3 C s
# 35 -1.211340 2 C s 43 -1.142991 2 C s
# 70 -0.996176 3 C py 71 0.986995 3 C pz
# 72 0.853410 3 C s 42 0.806613 2 C pz
# 64 0.810061 3 C s 12 -0.771848 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.137419D+00
# MO Center= -8.0D-01, 1.5D-01, -2.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.043761 1 C s 28 -0.876314 1 C dyz
# 40 -0.868844 2 C px 72 -0.739695 3 C s
# 13 0.724790 1 C pz 70 0.700429 3 C py
# 11 -0.671129 1 C px 99 0.660877 5 H s
# 109 -0.649775 6 H s 137 -0.647684 8 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.145547D+00
# MO Center= -8.5D-01, 9.9D-02, -4.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -1.132257 1 C s 41 -1.069532 2 C py
# 72 1.046399 3 C s 13 1.039553 1 C pz
# 68 -0.928800 3 C s 39 0.728589 2 C s
# 11 0.688264 1 C px 116 -0.682622 6 H py
# 139 0.670413 9 H s 71 0.666420 3 C pz
#
# Vector 141 Occ=0.000000D+00 E= 4.176886D+00
# MO Center= 8.9D-02, 2.3D-01, -2.1D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.094195 2 C s 39 1.901717 2 C s
# 72 -1.814501 3 C s 42 -1.287251 2 C pz
# 14 1.196992 1 C s 10 -1.057327 1 C s
# 11 -0.928168 1 C px 89 0.921849 4 H s
# 109 -0.866131 6 H s 83 -0.847188 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.220079D+00
# MO Center= -4.4D-02, 1.2D-01, -1.7D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.471028 2 C s 10 -1.819340 1 C s
# 68 -1.718780 3 C s 41 -1.184313 2 C py
# 69 1.089944 3 C px 14 -0.939966 1 C s
# 35 -0.913675 2 C s 42 0.914691 2 C pz
# 40 -0.890659 2 C px 12 0.874118 1 C py
#
# Vector 143 Occ=0.000000D+00 E= 4.246193D+00
# MO Center= -7.7D-02, 2.6D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.263781 2 C s 68 -2.621892 3 C s
# 14 1.405757 1 C s 43 1.315869 2 C s
# 99 1.160405 5 H s 11 -1.040158 1 C px
# 42 1.014955 2 C pz 83 -0.910453 3 C dxy
# 89 0.894022 4 H s 41 -0.821511 2 C py
#
# Vector 144 Occ=0.000000D+00 E= 4.332692D+00
# MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.952103 1 C s 99 1.447931 5 H s
# 43 1.380685 2 C s 82 -1.304128 3 C dxx
# 14 1.259606 1 C s 129 -1.218132 8 H s
# 40 -1.196627 2 C px 119 -1.166450 7 H s
# 109 -1.116128 6 H s 7 -1.090271 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.538578D+00
# MO Center= 2.8D-01, -1.7D-01, 1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.436634 2 C s 72 -2.208547 3 C s
# 68 2.118240 3 C s 14 1.503542 1 C s
# 89 -1.394967 4 H s 99 -1.334189 5 H s
# 83 1.075607 3 C dxy 39 -1.039902 2 C s
# 150 -0.887344 10 H s 140 -0.823291 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.818800D+00
# MO Center= -7.9D-02, -4.4D-02, -1.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.341916 2 C s 14 -2.002243 1 C s
# 36 -1.567309 2 C px 7 -1.355112 1 C px
# 39 -1.127998 2 C s 24 -0.944138 1 C dxx
# 68 0.912068 3 C s 6 -0.879637 1 C s
# 53 0.821043 2 C dxx 40 -0.738875 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.935860D+00
# MO Center= 5.3D-01, -1.3D-01, -1.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.557619 2 C s 72 -2.241172 3 C s
# 14 -2.140413 1 C s 35 1.313270 2 C s
# 38 1.201235 2 C pz 64 -1.201848 3 C s
# 58 1.051472 2 C dzz 10 0.988131 1 C s
# 82 -0.968699 3 C dxx 56 0.939803 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.026315D+00
# MO Center= 1.1D+00, -7.6D-01, 8.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.096272 5 H s 65 1.057976 3 C px
# 90 -1.002220 4 H s 73 -0.853398 3 C px
# 102 0.856718 5 H px 66 0.782176 3 C py
# 78 0.758539 3 C dxz 93 0.736832 4 H py
# 89 0.697160 4 H s 79 -0.559744 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.058183D+00
# MO Center= -1.0D-01, 3.4D-01, -3.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.221952 2 C py 139 -1.161045 9 H s
# 149 0.962442 10 H s 8 0.928564 1 C py
# 129 0.819154 8 H s 143 0.786997 9 H py
# 54 0.715145 2 C dxy 140 0.660405 9 H s
# 45 -0.611504 2 C py 133 0.610126 8 H py
#
# Vector 150 Occ=0.000000D+00 E= 5.104820D+00
# MO Center= -1.3D+00, 5.9D-01, -2.5D-01, r^2= 1.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.114185 2 C s 72 -2.260484 3 C s
# 9 -1.467740 1 C pz 39 -1.127615 2 C s
# 22 -1.103235 1 C dyz 55 -1.036601 2 C dxz
# 20 0.959188 1 C dxz 109 -0.963815 6 H s
# 119 0.834780 7 H s 124 -0.790152 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 5.109121D+00
# MO Center= -6.0D-01, 1.7D-01, -3.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.494683 2 C s 8 1.177604 1 C py
# 72 -0.967325 3 C s 19 -0.813253 1 C dxy
# 54 0.730679 2 C dxy 133 0.729362 8 H py
# 109 -0.666503 6 H s 129 0.645034 8 H s
# 140 -0.614958 9 H s 143 -0.556645 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.744767D+00
# MO Center= 7.6D-01, -3.8D-01, 4.2D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.053579 3 C s 68 4.816665 3 C s
# 39 3.773613 2 C s 35 3.158492 2 C s
# 76 -2.742254 3 C dxx 79 -2.751308 3 C dyy
# 81 -2.744064 3 C dzz 10 -2.151858 1 C s
# 82 -1.971944 3 C dxx 87 -1.968969 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825036D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.035848 1 C s 6 6.487162 1 C s
# 18 -3.133062 1 C dxx 21 -3.145021 1 C dyy
# 23 -3.144090 1 C dzz 29 -2.498452 1 C dzz
# 24 -2.462319 1 C dxx 27 -2.471064 1 C dyy
# 2 -1.783557 1 C s 35 1.459724 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.850451D+00
# MO Center= 5.1D-01, 4.4D-02, -7.1D-02, r^2= 1.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.731324 2 C s 35 5.146898 2 C s
# 68 -4.694938 3 C s 64 -2.916441 3 C s
# 50 -2.723616 2 C dyy 47 -2.705802 2 C dxx
# 52 -2.717072 2 C dzz 56 -2.453335 2 C dyy
# 53 -2.411236 2 C dxx 58 -2.373765 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.473977D+01
# MO Center= 8.9D-01, -5.2D-01, 5.8D-01, r^2= 9.0D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.933362 3 C s 64 5.820382 3 C s
# 60 -4.204116 3 C s 81 -2.562102 3 C dzz
# 79 -2.547855 3 C dyy 76 -2.533977 3 C dxx
# 39 2.432083 2 C s 87 -2.436870 3 C dzz
# 59 2.382058 3 C s 72 -2.335968 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509775D+01
# MO Center= -1.0D+00, 2.7D-01, -2.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.180581 1 C s 6 5.658046 1 C s
# 2 -4.323169 1 C s 24 -2.672906 1 C dxx
# 18 -2.646484 1 C dxx 21 -2.630207 1 C dyy
# 23 -2.627146 1 C dzz 29 -2.566730 1 C dzz
# 27 -2.529537 1 C dyy 1 2.434932 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543397D+01
# MO Center= 3.0D-01, 2.0D-01, -2.5D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.922748 2 C s 35 4.717159 2 C s
# 31 -4.177866 2 C s 10 -4.064137 1 C s
# 68 -4.040805 3 C s 53 -2.971678 2 C dxx
# 56 -2.939513 2 C dyy 58 -2.848210 2 C dzz
# 50 -2.559303 2 C dyy 52 -2.559337 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017689D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565180 2 C s 31 0.452976 2 C s
# 39 0.071872 2 C s 35 0.029067 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016377D+01
# MO Center= 9.7D-01, -6.1D-01, 7.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565378 3 C s 60 0.453689 3 C s
# 68 0.054694 3 C s 64 0.031663 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016263D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565151 1 C s 2 0.453138 1 C s
# 10 0.063535 1 C s 6 0.032245 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.796948D-01
# MO Center= -5.3D-02, 1.5D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.349790 2 C s 6 0.272956 1 C s
# 64 0.191095 3 C s 31 -0.128860 2 C s
# 39 0.117911 2 C s 2 -0.100017 1 C s
# 10 0.091671 1 C s 30 -0.086380 2 C s
# 68 0.077494 3 C s 60 -0.070778 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.634301D-01
# MO Center= -2.4D-01, -2.6D-02, 4.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.329109 1 C s 64 -0.292095 3 C s
# 10 0.146378 1 C s 68 -0.130894 3 C s
# 2 -0.120152 1 C s 35 -0.117251 2 C s
# 60 0.106448 3 C s 36 -0.095224 2 C px
# 109 0.087323 6 H s 1 -0.080100 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.726992D-01
# MO Center= 4.5D-01, -2.0D-01, 1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.278747 3 C s 35 0.265931 2 C s
# 68 -0.140509 3 C s 6 -0.131538 1 C s
# 89 -0.120450 4 H s 39 0.105964 2 C s
# 60 0.099445 3 C s 139 0.098445 9 H s
# 88 -0.097381 4 H s 149 0.095121 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.565852D-01
# MO Center= 1.9D-01, 7.0D-02, 3.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.171722 2 C py 99 0.147868 5 H s
# 8 0.144777 1 C py 139 0.134973 9 H s
# 65 0.130282 3 C px 33 0.121122 2 C py
# 4 0.104352 1 C py 61 0.100500 3 C px
# 89 -0.098138 4 H s 98 0.096716 5 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.384480D-01
# MO Center= -2.5D-01, 1.9D-01, -2.0D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.196266 1 C pz 38 0.187127 2 C pz
# 5 0.141400 1 C pz 109 -0.138919 6 H s
# 34 0.128324 2 C pz 149 -0.127993 10 H s
# 119 0.123851 7 H s 99 -0.118667 5 H s
# 13 0.115755 1 C pz 65 -0.115636 3 C px
#
# Vector 9 Occ=1.000000D+00 E=-4.073627D-01
# MO Center= -9.2D-02, -3.7D-01, 1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.198054 4 H s 66 -0.161340 3 C py
# 129 -0.156827 8 H s 8 0.153700 1 C py
# 36 -0.134358 2 C px 88 0.130024 4 H s
# 62 -0.121070 3 C py 7 0.118500 1 C px
# 128 -0.110674 8 H s 4 0.109630 1 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.604666D-01
# MO Center= -2.7D-01, 1.3D-01, -1.1D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.195134 2 C px 7 0.188595 1 C px
# 8 -0.143606 1 C py 119 -0.135211 7 H s
# 32 -0.130293 2 C px 3 0.128043 1 C px
# 40 -0.125238 2 C px 11 0.119818 1 C px
# 99 0.117341 5 H s 149 -0.112490 10 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.525288D-01
# MO Center= -2.8D-01, 1.8D-01, -2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.184367 2 C pz 9 0.172230 1 C pz
# 109 -0.171080 6 H s 66 -0.128495 3 C py
# 42 -0.126240 2 C pz 5 0.124537 1 C pz
# 34 -0.124291 2 C pz 13 0.122985 1 C pz
# 119 0.122130 7 H s 108 -0.120781 6 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.437252D-01
# MO Center= 2.9D-04, 1.3D-01, -7.7D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.185840 9 H s 37 0.151581 2 C py
# 129 0.141019 8 H s 7 -0.133615 1 C px
# 36 0.132312 2 C px 138 0.131635 9 H s
# 99 -0.120389 5 H s 140 0.109616 9 H s
# 89 0.108527 4 H s 33 0.107840 2 C py
#
# Vector 13 Occ=0.000000D+00 E=-6.176790D-02
# MO Center= 8.6D-01, -5.3D-01, 6.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 -0.284889 3 C pz 14 0.278932 1 C s
# 75 -0.272405 3 C pz 150 -0.243217 10 H s
# 67 -0.230059 3 C pz 70 -0.221131 3 C py
# 74 -0.220011 3 C py 151 -0.171320 10 H s
# 69 0.169790 3 C px 66 -0.163340 3 C py
#
# Vector 14 Occ=0.000000D+00 E=-4.784051D-03
# MO Center= -1.1D-01, 2.5D-01, -5.4D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.397819 1 C s 43 1.079422 2 C s
# 151 -1.050841 10 H s 72 1.033511 3 C s
# 111 -0.975571 6 H s 101 -0.898150 5 H s
# 131 -0.805433 8 H s 141 -0.785636 9 H s
# 121 -0.777724 7 H s 44 0.480524 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.522080D-02
# MO Center= -3.7D-02, 1.7D-01, -5.3D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.942017 2 C s 14 5.608300 1 C s
# 101 2.021309 5 H s 131 -1.741125 8 H s
# 141 1.331906 9 H s 73 -1.253007 3 C px
# 111 -1.125493 6 H s 151 1.118579 10 H s
# 91 -0.947307 4 H s 121 -0.854596 7 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.730287D-02
# MO Center= 5.0D-01, -6.1D-01, 5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.361175 2 C s 72 -3.260089 3 C s
# 91 2.057028 4 H s 111 -1.717851 6 H s
# 101 1.692685 5 H s 141 -1.389385 9 H s
# 14 -0.599145 1 C s 17 -0.553460 1 C pz
# 15 -0.547191 1 C px 151 -0.509544 10 H s
#
# Vector 17 Occ=0.000000D+00 E= 2.394423D-02
# MO Center= -1.0D-01, 4.1D-01, -5.4D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.270858 10 H s 43 -2.909338 2 C s
# 14 2.372847 1 C s 141 -1.993073 9 H s
# 121 -1.982228 7 H s 45 1.244547 2 C py
# 46 0.927599 2 C pz 72 0.883234 3 C s
# 131 0.698783 8 H s 101 -0.596658 5 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.418271D-02
# MO Center= -9.0D-02, 4.0D-01, 1.1D-04, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.012173 2 C s 72 -5.773213 3 C s
# 14 -3.881507 1 C s 111 3.584767 6 H s
# 101 3.503393 5 H s 141 -2.891627 9 H s
# 74 -1.860287 3 C py 91 -1.868731 4 H s
# 46 1.250994 2 C pz 121 -1.052926 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.171584D-02
# MO Center= -3.4D-01, -4.8D-01, 3.0D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 5.036735 4 H s 101 -3.917960 5 H s
# 111 3.573036 6 H s 121 -2.961509 7 H s
# 73 2.909710 3 C px 72 -2.525008 3 C s
# 141 2.419824 9 H s 17 2.266594 1 C pz
# 131 -2.058119 8 H s 151 -2.037522 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.607915D-02
# MO Center= -8.4D-01, -2.8D-01, 8.0D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.362558 8 H s 121 -3.712207 7 H s
# 151 -2.951491 10 H s 141 2.781000 9 H s
# 16 1.573913 1 C py 46 -1.398449 2 C pz
# 45 -1.213877 2 C py 72 1.190344 3 C s
# 43 -0.976591 2 C s 17 0.954348 1 C pz
#
# Vector 21 Occ=0.000000D+00 E= 7.662887D-02
# MO Center= -6.9D-02, 1.2D-01, -1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.768476 2 C s 72 -7.541243 3 C s
# 14 -4.450880 1 C s 46 3.448323 2 C pz
# 45 -3.097890 2 C py 44 -1.766097 2 C px
# 75 1.572287 3 C pz 73 1.537181 3 C px
# 17 -1.509758 1 C pz 16 1.405152 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.472011D-02
# MO Center= -5.8D-01, 4.0D-02, -7.5D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.128233 2 C s 14 -7.770513 1 C s
# 72 -6.365377 3 C s 15 -4.196102 1 C px
# 141 2.681284 9 H s 44 -2.526258 2 C px
# 45 -2.108124 2 C py 46 2.104387 2 C pz
# 73 1.966005 3 C px 101 -1.829139 5 H s
#
# Vector 23 Occ=0.000000D+00 E= 1.020435D-01
# MO Center= 5.5D-01, -2.0D-01, 1.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.044524 2 C s 14 -8.534371 1 C s
# 72 -6.278704 3 C s 75 3.137570 3 C pz
# 15 -2.191264 1 C px 141 1.633731 9 H s
# 121 1.592555 7 H s 74 -1.577063 3 C py
# 46 1.456150 2 C pz 151 1.454128 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.080320D-01
# MO Center= 2.4D-01, 7.0D-01, -3.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 4.070020 3 C s 46 -2.616494 2 C pz
# 44 -2.428967 2 C px 91 -2.057997 4 H s
# 111 -1.986010 6 H s 45 1.957191 2 C py
# 131 1.848579 8 H s 101 1.710704 5 H s
# 17 1.563074 1 C pz 121 -1.245516 7 H s
#
# Vector 25 Occ=0.000000D+00 E= 1.233293D-01
# MO Center= -5.9D-01, 2.0D-01, -7.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 9.729440 2 C s 14 5.966485 1 C s
# 131 -4.430882 8 H s 101 -2.405796 5 H s
# 111 -2.358222 6 H s 16 -2.258088 1 C py
# 15 -2.017678 1 C px 17 -1.698886 1 C pz
# 68 -1.445949 3 C s 10 -1.430202 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.289077D-01
# MO Center= 5.5D-01, 8.5D-02, 1.4D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.161735 2 C s 72 -8.850818 3 C s
# 44 5.628320 2 C px 131 5.342691 8 H s
# 14 5.038139 1 C s 75 4.657234 3 C pz
# 45 -4.449221 2 C py 16 4.216424 1 C py
# 91 -2.903718 4 H s 121 -2.890660 7 H s
#
# Vector 27 Occ=0.000000D+00 E= 1.340483D-01
# MO Center= -3.2D-03, -5.3D-01, 1.4D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.857122 1 C s 44 7.300392 2 C px
# 15 6.437285 1 C px 43 -5.999780 2 C s
# 91 -4.867739 4 H s 74 -4.734848 3 C py
# 121 3.594636 7 H s 46 3.418586 2 C pz
# 72 -2.563717 3 C s 131 2.389860 8 H s
#
# Vector 28 Occ=0.000000D+00 E= 1.361713D-01
# MO Center= -8.3D-02, -3.2D-01, 4.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.788691 2 C s 14 -14.455642 1 C s
# 72 -8.532775 3 C s 141 -4.324186 9 H s
# 91 3.905623 4 H s 121 3.644109 7 H s
# 151 -3.183704 10 H s 15 -2.102090 1 C px
# 17 -2.016872 1 C pz 101 2.026447 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.407052D-01
# MO Center= 3.2D-01, 4.2D-01, 1.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 23.592179 1 C s 43 -12.097124 2 C s
# 72 -10.890737 3 C s 44 10.227786 2 C px
# 15 4.777731 1 C px 101 4.739745 5 H s
# 111 -4.370423 6 H s 73 -4.094028 3 C px
# 17 -4.063264 1 C pz 74 -3.725037 3 C py
#
# Vector 30 Occ=0.000000D+00 E= 1.470041D-01
# MO Center= 5.4D-02, 2.1D-02, -5.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 12.355772 1 C s 43 -11.867523 2 C s
# 151 6.048223 10 H s 141 -4.596489 9 H s
# 45 3.617935 2 C py 46 3.198122 2 C pz
# 44 2.637766 2 C px 91 2.370302 4 H s
# 121 -2.280756 7 H s 15 2.166651 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.617734D-01
# MO Center= 8.9D-01, -2.0D-01, 5.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.695792 1 C s 43 -10.249058 2 C s
# 101 -8.149971 5 H s 73 7.419846 3 C px
# 91 6.115759 4 H s 45 -6.042169 2 C py
# 72 -5.696168 3 C s 141 5.484464 9 H s
# 15 4.359610 1 C px 74 3.513559 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.680614D-01
# MO Center= -5.7D-01, 1.2D-01, -2.0D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 34.598141 2 C s 72 -31.595258 3 C s
# 111 7.625395 6 H s 46 5.625059 2 C pz
# 75 5.284039 3 C pz 45 -5.030846 2 C py
# 73 4.645355 3 C px 74 -4.073551 3 C py
# 17 3.894051 1 C pz 14 -3.733977 1 C s
#
# Vector 33 Occ=0.000000D+00 E= 1.775802D-01
# MO Center= 3.8D-01, -5.9D-01, 1.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.354532 2 C s 14 -10.056501 1 C s
# 72 -5.440610 3 C s 91 -5.048082 4 H s
# 101 4.469084 5 H s 73 -3.782374 3 C px
# 74 -3.485952 3 C py 68 -3.074407 3 C s
# 100 2.515860 5 H s 15 -2.208286 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.861026D-01
# MO Center= -5.3D-01, -2.6D-01, 2.7D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.084326 2 C s 14 -5.771828 1 C s
# 151 3.895187 10 H s 141 -3.611945 9 H s
# 45 3.441158 2 C py 72 -3.235697 3 C s
# 121 3.181372 7 H s 131 -3.159369 8 H s
# 46 3.067731 2 C pz 68 -2.295377 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.954667D-01
# MO Center= -4.8D-01, 1.9D-01, 2.3D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 15.212750 3 C s 14 -6.530336 1 C s
# 43 -4.859076 2 C s 46 -4.570315 2 C pz
# 44 -4.369431 2 C px 74 3.818371 3 C py
# 15 -2.894333 1 C px 75 -2.813482 3 C pz
# 45 2.352592 2 C py 68 -2.362943 3 C s
#
# Vector 36 Occ=0.000000D+00 E= 2.091719D-01
# MO Center= -2.9D-01, -5.3D-02, -2.3D-01, r^2= 9.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 16.027925 3 C s 43 -13.934617 2 C s
# 46 -3.761758 2 C pz 73 -3.746140 3 C px
# 75 -2.607688 3 C pz 45 2.439418 2 C py
# 17 -2.397218 1 C pz 121 2.403374 7 H s
# 130 2.196949 8 H s 150 -2.102973 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.425241D-01
# MO Center= -2.5D-01, -3.8D-02, -1.8D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 35.026672 2 C s 14 -23.092810 1 C s
# 72 -12.836928 3 C s 44 -6.588519 2 C px
# 15 -5.787903 1 C px 73 5.526408 3 C px
# 45 -4.283388 2 C py 101 -3.730230 5 H s
# 150 -3.282507 10 H s 75 3.041924 3 C pz
#
# Vector 38 Occ=0.000000D+00 E= 2.617150D-01
# MO Center= 2.5D-01, 1.0D-01, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 27.579244 2 C s 14 -22.428392 1 C s
# 72 -11.886691 3 C s 10 -5.350950 1 C s
# 73 -5.154815 3 C px 74 -5.098457 3 C py
# 46 5.000003 2 C pz 101 4.792409 5 H s
# 39 3.969242 2 C s 140 -3.886957 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.839816D-01
# MO Center= -1.5D-01, 3.7D-02, 1.5D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.000349 1 C s 72 -10.815110 3 C s
# 39 -5.976533 2 C s 10 5.660922 1 C s
# 44 5.073644 2 C px 46 4.260112 2 C pz
# 74 -3.880201 3 C py 130 -3.258485 8 H s
# 68 3.120126 3 C s 75 2.876034 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.033284D-01
# MO Center= -5.2D-02, -1.1D-01, -2.1D-02, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 22.243801 2 C s 72 -15.049670 3 C s
# 14 -9.398000 1 C s 73 6.627102 3 C px
# 10 -6.400578 1 C s 45 -4.972241 2 C py
# 75 4.329067 3 C pz 101 -3.900912 5 H s
# 111 3.610503 6 H s 90 3.149039 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.298036D-01
# MO Center= 2.1D-01, 3.3D-01, -5.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.841715 2 C s 72 -21.977386 3 C s
# 39 7.294702 2 C s 150 -5.859796 10 H s
# 140 -5.559867 9 H s 68 -4.216867 3 C s
# 151 -3.568898 10 H s 141 -3.372772 9 H s
# 75 3.140822 3 C pz 120 -3.058991 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.063381D-01
# MO Center= -3.2D-01, 2.5D-01, -3.8D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.010328 2 C s 14 4.807181 1 C s
# 10 4.396847 1 C s 35 -2.484999 2 C s
# 6 -2.068462 1 C s 44 1.966341 2 C px
# 120 -1.837943 7 H s 130 -1.642865 8 H s
# 43 -1.617714 2 C s 58 -1.375984 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.188592D-01
# MO Center= 1.3D-01, -3.3D-02, -1.6D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.549335 2 C s 72 -7.294352 3 C s
# 68 -6.905434 3 C s 14 -2.868270 1 C s
# 64 2.679484 3 C s 46 2.308071 2 C pz
# 130 -2.065420 8 H s 45 -1.946336 2 C py
# 111 1.934834 6 H s 16 -1.695010 1 C py
#
# Vector 44 Occ=0.000000D+00 E= 4.264148D-01
# MO Center= -5.3D-01, 3.8D-01, -3.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.138143 3 C s 120 2.410956 7 H s
# 141 2.016802 9 H s 140 1.987068 9 H s
# 150 -1.857505 10 H s 46 -1.735532 2 C pz
# 130 -1.631071 8 H s 45 -1.532652 2 C py
# 64 -1.454382 3 C s 43 -1.423493 2 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.334484D-01
# MO Center= -1.6D-01, -4.8D-02, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.621777 1 C s 72 3.973047 3 C s
# 91 3.874716 4 H s 74 3.668052 3 C py
# 43 -3.459550 2 C s 101 -3.064050 5 H s
# 73 3.033350 3 C px 110 -2.687859 6 H s
# 90 2.519452 4 H s 100 -2.273533 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.846258D-01
# MO Center= -4.7D-01, 2.6D-01, -2.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.782807 1 C s 39 -4.084227 2 C s
# 45 -3.917022 2 C py 16 2.995914 1 C py
# 46 -3.003337 2 C pz 6 -2.308432 1 C s
# 68 2.226610 3 C s 141 2.133021 9 H s
# 151 -2.092507 10 H s 140 2.009722 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.977712D-01
# MO Center= 9.0D-01, -6.3D-01, 9.0D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.267801 3 C s 10 6.192829 1 C s
# 39 -5.892502 2 C s 43 -2.757364 2 C s
# 100 -2.701112 5 H s 101 -2.436127 5 H s
# 68 -2.124769 3 C s 44 -1.874572 2 C px
# 14 -1.832717 1 C s 90 -1.824274 4 H s
#
# Vector 48 Occ=0.000000D+00 E= 5.153756D-01
# MO Center= 1.6D-01, -3.6D-01, 8.3D-02, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.471434 1 C s 39 -9.517463 2 C s
# 68 7.409351 3 C s 14 -5.423190 1 C s
# 72 -4.807708 3 C s 43 3.575900 2 C s
# 6 -2.999414 1 C s 64 -2.905542 3 C s
# 35 2.862815 2 C s 150 2.718937 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.346481D-01
# MO Center= -3.4D-01, 1.3D-01, -5.8D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.351949 1 C s 68 6.911872 3 C s
# 43 -5.862163 2 C s 44 4.483452 2 C px
# 39 -4.075706 2 C s 17 -2.791495 1 C pz
# 73 -2.661865 3 C px 111 -2.340567 6 H s
# 101 2.298947 5 H s 141 -2.263093 9 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.508283D-01
# MO Center= -7.9D-02, 4.0D-01, 5.6D-02, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 13.093092 1 C s 39 -6.283645 2 C s
# 72 5.821414 3 C s 43 -3.698840 2 C s
# 68 -3.714581 3 C s 6 -3.673543 1 C s
# 45 2.638517 2 C py 73 -2.429071 3 C px
# 141 -2.287246 9 H s 41 -2.220533 2 C py
#
# Vector 51 Occ=0.000000D+00 E= 5.551723D-01
# MO Center= -1.7D-01, -2.9D-01, 7.2D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.614391 3 C s 72 -3.264340 3 C s
# 39 2.138934 2 C s 111 2.072359 6 H s
# 13 -1.945790 1 C pz 121 -1.791505 7 H s
# 91 1.718483 4 H s 42 -1.681265 2 C pz
# 17 1.629326 1 C pz 64 -1.624899 3 C s
#
# Vector 52 Occ=0.000000D+00 E= 5.618636D-01
# MO Center= 4.8D-01, 5.0D-01, -4.5D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.762480 2 C s 72 -6.689207 3 C s
# 39 6.374451 2 C s 68 3.098985 3 C s
# 131 -2.462846 8 H s 140 -2.292639 9 H s
# 10 2.129668 1 C s 46 2.113425 2 C pz
# 35 -1.962349 2 C s 150 -1.945501 10 H s
#
# Vector 53 Occ=0.000000D+00 E= 5.652642D-01
# MO Center= -1.0D+00, 4.2D-01, -3.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.986655 1 C s 43 -4.927474 2 C s
# 44 3.195423 2 C px 11 -2.986503 1 C px
# 40 -2.909116 2 C px 12 2.750188 1 C py
# 15 2.692174 1 C px 68 2.587201 3 C s
# 111 2.415051 6 H s 110 -2.392928 6 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.767340D-01
# MO Center= -3.0D-01, 2.5D-02, -3.7D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -5.011316 2 C s 10 4.943879 1 C s
# 39 -3.698267 2 C s 91 -3.462521 4 H s
# 14 3.291324 1 C s 73 -3.160087 3 C px
# 72 2.989137 3 C s 110 -2.833672 6 H s
# 44 2.758999 2 C px 101 2.505801 5 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.856991D-01
# MO Center= -8.7D-01, 1.4D-01, -2.0D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.252381 2 C s 43 10.824746 2 C s
# 68 -7.552752 3 C s 72 -5.785634 3 C s
# 35 -4.093193 2 C s 11 -3.685766 1 C px
# 140 -3.575551 9 H s 14 -3.238589 1 C s
# 150 -2.749910 10 H s 130 -2.427050 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.939026D-01
# MO Center= 6.1D-01, -2.2D-01, -1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.127556 2 C s 14 -4.312748 1 C s
# 68 -2.841192 3 C s 42 -2.200107 2 C pz
# 72 -2.099868 3 C s 39 1.758074 2 C s
# 151 1.762492 10 H s 100 1.690142 5 H s
# 46 1.658802 2 C pz 150 -1.631404 10 H s
#
# Vector 57 Occ=0.000000D+00 E= 6.048789D-01
# MO Center= 5.6D-01, -4.5D-01, 4.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 121 2.353114 7 H s 39 2.158023 2 C s
# 14 -2.011650 1 C s 72 1.942816 3 C s
# 90 -1.589824 4 H s 69 -1.581883 3 C px
# 71 1.575005 3 C pz 10 -1.538505 1 C s
# 13 1.501578 1 C pz 17 -1.255049 1 C pz
#
# Vector 58 Occ=0.000000D+00 E= 6.188818D-01
# MO Center= 9.4D-01, -5.0D-01, 7.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.437649 5 H s 73 -4.007777 3 C px
# 90 -3.575110 4 H s 69 -2.703306 3 C px
# 46 2.582336 2 C pz 17 -2.121270 1 C pz
# 45 2.126251 2 C py 74 -2.121558 3 C py
# 101 1.984173 5 H s 41 1.851156 2 C py
#
# Vector 59 Occ=0.000000D+00 E= 6.376882D-01
# MO Center= 5.9D-01, -2.9D-01, 1.4D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 12.767494 2 C s 43 12.255324 2 C s
# 14 -11.193184 1 C s 68 -9.189962 3 C s
# 71 3.322571 3 C pz 150 -3.245517 10 H s
# 44 -2.896222 2 C px 72 2.806268 3 C s
# 15 -2.721692 1 C px 69 2.712272 3 C px
#
# Vector 60 Occ=0.000000D+00 E= 6.528329D-01
# MO Center= 1.0D-01, -1.8D-01, 1.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.514930 1 C s 43 -12.843513 2 C s
# 10 8.150880 1 C s 72 6.750875 3 C s
# 39 6.057822 2 C s 68 -5.917110 3 C s
# 40 3.439266 2 C px 130 -3.352401 8 H s
# 120 -3.202999 7 H s 110 -3.133878 6 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.913181D-01
# MO Center= -4.5D-01, 2.1D-01, -1.3D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.692898 3 C s 43 -12.667075 2 C s
# 14 -11.743937 1 C s 10 6.265415 1 C s
# 68 -4.671434 3 C s 11 3.278251 1 C px
# 120 3.215468 7 H s 40 3.108825 2 C px
# 130 3.031650 8 H s 44 -2.945290 2 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.358907D-01
# MO Center= 6.3D-02, 1.8D-01, -3.6D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 31.721284 2 C s 39 -14.948359 2 C s
# 72 -14.603249 3 C s 14 -13.372742 1 C s
# 10 9.351515 1 C s 35 4.290949 2 C s
# 68 4.065256 3 C s 40 3.638498 2 C px
# 15 -3.183055 1 C px 140 -3.169357 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.822858D-01
# MO Center= -1.2D-01, 7.9D-02, -2.8D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.057901 2 C s 39 -4.137390 2 C s
# 72 -3.290019 3 C s 14 -2.901462 1 C s
# 68 2.290072 3 C s 10 2.237325 1 C s
# 12 -1.899914 1 C py 41 1.723470 2 C py
# 69 1.461004 3 C px 99 -1.390301 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.889117D-01
# MO Center= -5.8D-02, 1.8D-01, 2.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.479867 2 C s 14 -6.224287 1 C s
# 39 -5.737696 2 C s 10 4.122427 1 C s
# 72 -2.928326 3 C s 42 -1.813623 2 C pz
# 13 1.719476 1 C pz 70 1.555195 3 C py
# 6 -1.442727 1 C s 69 1.444295 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.456272D-01
# MO Center= -6.7D-01, 9.4D-02, -3.0D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.483532 3 C s 43 2.429981 2 C s
# 72 -2.324845 3 C s 10 -1.498217 1 C s
# 42 -1.161271 2 C pz 40 -0.953559 2 C px
# 13 0.917700 1 C pz 150 -0.902039 10 H s
# 45 -0.858326 2 C py 69 0.835212 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.111881D-01
# MO Center= 3.3D-01, -3.6D-01, 4.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.349095 3 C s 43 3.068266 2 C s
# 10 -2.748713 1 C s 68 2.468457 3 C s
# 70 -1.996360 3 C py 89 -1.772726 4 H s
# 69 -1.676337 3 C px 41 1.270785 2 C py
# 91 1.250379 4 H s 6 1.065597 1 C s
#
# Vector 67 Occ=0.000000D+00 E= 9.295123D-01
# MO Center= 3.7D-01, -5.0D-01, 4.7D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 69 2.774045 3 C px 39 2.586334 2 C s
# 40 -2.333898 2 C px 72 -1.965428 3 C s
# 99 -1.905906 5 H s 10 -1.802700 1 C s
# 101 1.559333 5 H s 73 -1.406536 3 C px
# 70 1.346950 3 C py 44 1.267527 2 C px
#
# Vector 68 Occ=0.000000D+00 E= 9.421347D-01
# MO Center= 1.7D-01, -5.0D-02, -3.4D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.550184 2 C s 41 -1.726401 2 C py
# 42 1.619289 2 C pz 43 -1.574858 2 C s
# 68 -1.513695 3 C s 71 1.466607 3 C pz
# 73 -1.093827 3 C px 101 1.092996 5 H s
# 10 -1.063722 1 C s 11 -0.912455 1 C px
#
# Vector 69 Occ=0.000000D+00 E= 9.759481D-01
# MO Center= 3.6D-01, -3.6D-01, 4.3D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.039537 2 C s 39 2.819949 2 C s
# 72 -2.282065 3 C s 10 -1.750018 1 C s
# 40 -1.362535 2 C px 11 -1.231371 1 C px
# 44 1.201984 2 C px 74 -1.148299 3 C py
# 35 -1.116198 2 C s 68 -1.104656 3 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.015901D+00
# MO Center= -5.9D-02, -1.3D-01, 1.9D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.642010 2 C s 14 2.713795 1 C s
# 43 -2.261979 2 C s 12 1.912726 1 C py
# 41 -1.767263 2 C py 56 -1.425337 2 C dyy
# 35 -1.402465 2 C s 10 -1.390566 1 C s
# 129 1.384786 8 H s 109 -1.235441 6 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.052156D+00
# MO Center= 3.7D-02, 1.7D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -4.961849 3 C s 39 4.606801 2 C s
# 41 -2.620726 2 C py 69 1.849208 3 C px
# 10 -1.707936 1 C s 71 1.673873 3 C pz
# 13 1.546511 1 C pz 73 -1.551397 3 C px
# 43 -1.401133 2 C s 40 -1.339711 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.079087D+00
# MO Center= 3.8D-01, -7.0D-02, -7.3D-03, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.907527 2 C s 10 -4.185290 1 C s
# 68 -2.258294 3 C s 14 2.076558 1 C s
# 41 1.766663 2 C py 70 -1.638374 3 C py
# 6 1.549004 1 C s 140 -1.493418 9 H s
# 35 -1.476167 2 C s 72 -1.385317 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.121828D+00
# MO Center= -4.8D-01, 1.2D-01, -2.1D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.651661 1 C s 43 -3.412438 2 C s
# 68 3.202830 3 C s 14 3.184051 1 C s
# 39 -2.910187 2 C s 6 -2.817153 1 C s
# 29 -2.359356 1 C dzz 40 -2.201005 2 C px
# 27 -2.164726 1 C dyy 109 1.476868 6 H s
#
# Vector 74 Occ=0.000000D+00 E= 1.134670D+00
# MO Center= -5.5D-01, 2.3D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.181677 2 C s 42 5.119209 2 C pz
# 13 -4.027843 1 C pz 68 -3.860851 3 C s
# 72 2.777786 3 C s 43 -2.039579 2 C s
# 70 -2.025667 3 C py 12 -1.860647 1 C py
# 119 1.831384 7 H s 149 1.797146 10 H s
#
# Vector 75 Occ=0.000000D+00 E= 1.156330D+00
# MO Center= -3.5D-01, 2.4D-01, -3.7D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.712180 2 C s 43 -3.270768 2 C s
# 72 3.221630 3 C s 42 3.159321 2 C pz
# 12 2.939279 1 C py 41 -2.412891 2 C py
# 45 2.080573 2 C py 64 -1.776917 3 C s
# 82 -1.588142 3 C dxx 35 -1.289305 2 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.174920D+00
# MO Center= -1.5D-01, 2.2D-01, -1.5D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.675819 3 C s 64 -2.473630 3 C s
# 82 -1.753157 3 C dxx 87 -1.515650 3 C dzz
# 85 -1.402452 3 C dyy 120 1.373552 7 H s
# 14 -1.255020 1 C s 41 -1.088628 2 C py
# 26 -1.032257 1 C dxz 44 -0.866891 2 C px
#
# Vector 77 Occ=0.000000D+00 E= 1.204030D+00
# MO Center= -1.4D-01, 3.6D-02, -1.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.326691 1 C s 72 2.463008 3 C s
# 43 -2.328773 2 C s 41 -2.274510 2 C py
# 11 2.071548 1 C px 29 -1.994135 1 C dzz
# 68 -1.931730 3 C s 6 -1.705716 1 C s
# 64 1.493862 3 C s 85 1.477742 3 C dyy
#
# Vector 78 Occ=0.000000D+00 E= 1.215833D+00
# MO Center= -2.1D-01, 5.8D-02, -1.7D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.586779 3 C s 43 -3.233478 2 C s
# 10 -3.103600 1 C s 41 -2.555495 2 C py
# 64 -2.406568 3 C s 39 2.015131 2 C s
# 45 1.930718 2 C py 14 1.855216 1 C s
# 87 -1.824329 3 C dzz 139 1.740610 9 H s
#
# Vector 79 Occ=0.000000D+00 E= 1.225031D+00
# MO Center= 1.4D-01, -7.3D-02, 1.2D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.046703 3 C s 43 -3.915778 2 C s
# 14 3.763822 1 C s 71 -2.630862 3 C pz
# 10 -2.447148 1 C s 64 -2.062595 3 C s
# 41 1.993208 2 C py 39 -1.961114 2 C s
# 85 -1.927801 3 C dyy 149 1.903923 10 H s
#
# Vector 80 Occ=0.000000D+00 E= 1.261968D+00
# MO Center= -3.6D-01, -6.0D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.286120 1 C s 39 -4.310700 2 C s
# 11 4.147032 1 C px 43 -4.002649 2 C s
# 6 -2.814584 1 C s 68 2.801585 3 C s
# 27 -2.655146 1 C dyy 72 2.571250 3 C s
# 29 -2.139509 1 C dzz 35 -1.661590 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.286606D+00
# MO Center= 2.7D-01, -2.9D-02, 1.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.717588 2 C px 10 3.229214 1 C s
# 43 -3.002444 2 C s 14 2.110560 1 C s
# 24 1.907216 1 C dxx 90 -1.848325 4 H s
# 11 1.833313 1 C px 39 -1.625374 2 C s
# 73 -1.509750 3 C px 100 1.491607 5 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.312535D+00
# MO Center= -2.6D-01, -3.4D-02, 3.6D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.597599 3 C s 39 -8.935326 2 C s
# 72 -5.418775 3 C s 10 -4.144425 1 C s
# 69 -2.868105 3 C px 71 -2.848113 3 C pz
# 41 2.470426 2 C py 42 -2.436756 2 C pz
# 13 -2.215955 1 C pz 14 2.217418 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.344057D+00
# MO Center= -2.3D-01, 3.4D-01, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.201299 2 C px 39 -3.288885 2 C s
# 10 2.184297 1 C s 44 -1.750211 2 C px
# 58 1.742266 2 C dzz 24 1.435760 1 C dxx
# 85 -1.400594 3 C dyy 54 1.329032 2 C dxy
# 120 -1.300545 7 H s 14 -1.250988 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.363477D+00
# MO Center= 2.7D-01, 1.0D-01, -1.1D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.496231 2 C s 43 -4.262442 2 C s
# 35 -3.226033 2 C s 56 -2.551249 2 C dyy
# 40 -2.235724 2 C px 53 -2.100933 2 C dxx
# 57 -1.812101 2 C dyz 58 -1.706361 2 C dzz
# 109 1.697115 6 H s 6 -1.385375 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.390207D+00
# MO Center= -3.3D-01, 2.1D-01, -5.4D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.405975 2 C s 99 2.426697 5 H s
# 41 -2.217697 2 C py 82 -2.119582 3 C dxx
# 14 -1.777883 1 C s 11 -1.745998 1 C px
# 150 -1.621369 10 H s 64 -1.557583 3 C s
# 110 1.564307 6 H s 12 -1.474724 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 1.412168D+00
# MO Center= 9.6D-03, -1.6D-01, 1.9D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.712033 3 C s 10 3.181814 1 C s
# 64 -3.123400 3 C s 87 -2.634280 3 C dzz
# 109 2.377860 6 H s 39 -2.244415 2 C s
# 82 -2.189790 3 C dxx 29 -2.113543 1 C dzz
# 85 -2.046066 3 C dyy 72 -2.007721 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.423648D+00
# MO Center= 3.0D-01, 2.0D-01, 4.8D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.843961 2 C s 43 3.408241 2 C s
# 72 -2.511880 3 C s 140 -2.330578 9 H s
# 11 -2.299756 1 C px 41 2.285813 2 C py
# 24 -2.052018 1 C dxx 100 2.028179 5 H s
# 58 -1.764346 2 C dzz 69 -1.769505 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.457417D+00
# MO Center= -8.3D-01, 1.1D-01, -1.5D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 4.370725 7 H s 10 3.728056 1 C s
# 29 -3.124358 1 C dzz 13 -2.583088 1 C pz
# 72 2.417379 3 C s 149 -2.301879 10 H s
# 28 -2.257374 1 C dyz 43 -2.159756 2 C s
# 127 -2.022587 7 H pz 6 -1.959527 1 C s
#
# Vector 89 Occ=0.000000D+00 E= 1.460853D+00
# MO Center= 5.1D-01, 2.1D-02, 4.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.283813 2 C s 43 6.712086 2 C s
# 10 -6.324356 1 C s 6 3.078659 1 C s
# 27 2.784594 1 C dyy 14 -2.702685 1 C s
# 100 -2.345101 5 H s 99 -2.305913 5 H s
# 72 -2.084375 3 C s 69 1.961424 3 C px
#
# Vector 90 Occ=0.000000D+00 E= 1.469493D+00
# MO Center= -6.1D-02, 2.5D-01, -3.9D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.026869 1 C s 39 -6.793486 2 C s
# 43 -4.166412 2 C s 68 2.792207 3 C s
# 58 2.375075 2 C dzz 72 2.335560 3 C s
# 35 2.305559 2 C s 110 -2.207475 6 H s
# 57 -2.124681 2 C dyz 83 1.915629 3 C dxy
#
# Vector 91 Occ=0.000000D+00 E= 1.479720D+00
# MO Center= -1.2D-01, -1.1D-01, 1.0D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.123428 2 C s 10 -3.758032 1 C s
# 72 -3.357021 3 C s 129 -2.728474 8 H s
# 89 -2.506383 4 H s 27 2.327434 1 C dyy
# 28 2.157083 1 C dyz 90 -2.065185 4 H s
# 6 1.910645 1 C s 12 -1.837535 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.515160D+00
# MO Center= 2.3D-01, -3.3D-01, 3.4D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.530510 1 C s 39 -6.453635 2 C s
# 68 5.371093 3 C s 6 -4.709440 1 C s
# 27 -3.991974 1 C dyy 56 3.891811 2 C dyy
# 35 3.768246 2 C s 129 3.640911 8 H s
# 24 -2.853548 1 C dxx 14 -2.736900 1 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.526029D+00
# MO Center= 4.1D-01, 7.0D-02, -1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.461681 2 C s 14 -8.555576 1 C s
# 68 -7.484659 3 C s 39 6.871187 2 C s
# 140 -2.631433 9 H s 72 -2.515921 3 C s
# 150 -2.378454 10 H s 40 2.346777 2 C px
# 15 -2.325615 1 C px 6 -2.151684 1 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.558710D+00
# MO Center= 8.8D-02, 6.4D-02, -1.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.383620 2 C s 72 -9.350853 3 C s
# 10 7.534464 1 C s 39 -6.591688 2 C s
# 68 6.090446 3 C s 35 5.310644 2 C s
# 58 4.430399 2 C dzz 149 -4.334012 10 H s
# 53 3.555546 2 C dxx 85 -3.397029 3 C dyy
#
# Vector 95 Occ=0.000000D+00 E= 1.574938D+00
# MO Center= -2.0D-01, 1.2D-01, 1.5D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.793653 3 C s 10 -5.274246 1 C s
# 72 -3.832680 3 C s 43 3.229450 2 C s
# 14 -3.209659 1 C s 25 2.293562 1 C dxy
# 54 2.207281 2 C dxy 85 -2.174011 3 C dyy
# 119 2.094393 7 H s 110 1.819269 6 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.600501D+00
# MO Center= -4.4D-01, -8.4D-03, -2.0D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.704291 1 C s 139 -3.718375 9 H s
# 54 3.294982 2 C dxy 68 -3.160800 3 C s
# 25 3.125176 1 C dxy 56 2.558154 2 C dyy
# 39 -2.493465 2 C s 43 2.439425 2 C s
# 130 -2.134589 8 H s 35 2.119826 2 C s
#
# Vector 97 Occ=0.000000D+00 E= 1.636192D+00
# MO Center= -4.1D-01, 1.5D-01, -2.3D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.218419 2 C s 14 9.194203 1 C s
# 35 -5.626975 2 C s 43 -4.769373 2 C s
# 6 4.345492 1 C s 56 -4.154399 2 C dyy
# 58 -4.136367 2 C dzz 53 -4.009048 2 C dxx
# 68 -3.598927 3 C s 109 -3.208728 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.703808D+00
# MO Center= -1.2D-02, -3.7D-01, 1.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.316425 2 C s 99 5.300926 5 H s
# 72 -5.133826 3 C s 82 -4.778675 3 C dxx
# 68 4.314917 3 C s 39 -4.173730 2 C s
# 64 -3.868559 3 C s 56 3.617297 2 C dyy
# 139 -3.405934 9 H s 35 3.159584 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.755104D+00
# MO Center= 2.3D-01, 1.3D-01, -1.0D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.107512 2 C s 55 -4.261467 2 C dxz
# 89 -4.127688 4 H s 72 -4.058704 3 C s
# 68 3.481478 3 C s 26 -3.429037 1 C dxz
# 83 2.989799 3 C dxy 42 -2.641741 2 C pz
# 6 2.418326 1 C s 85 2.425176 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.590987D+00
# MO Center= -7.6D-01, 2.2D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.705324 8 H s 119 2.494958 7 H s
# 139 -2.177159 9 H s 12 -1.775168 1 C py
# 149 1.754238 10 H s 41 1.686434 2 C py
# 13 -1.231256 1 C pz 16 1.211936 1 C py
# 42 1.078607 2 C pz 45 -0.994175 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.669332D+00
# MO Center= -5.0D-01, 3.1D-01, -1.6D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.031688 2 C s 72 -4.904692 3 C s
# 39 -4.291824 2 C s 109 -3.261977 6 H s
# 99 -2.275776 5 H s 14 -2.130423 1 C s
# 68 1.471484 3 C s 13 -1.448435 1 C pz
# 139 1.378711 9 H s 74 -1.361537 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.744978D+00
# MO Center= 4.8D-01, -4.5D-01, 3.7D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.381627 4 H s 99 3.024425 5 H s
# 72 2.974911 3 C s 39 -2.530283 2 C s
# 64 -2.343252 3 C s 10 2.051264 1 C s
# 82 -1.525015 3 C dxx 14 -1.476626 1 C s
# 85 -1.315634 3 C dyy 109 -1.178732 6 H s
#
# Vector 103 Occ=0.000000D+00 E= 2.798549D+00
# MO Center= 3.8D-01, -8.5D-02, 6.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.387971 2 C s 14 -2.958472 1 C s
# 149 2.714043 10 H s 109 -2.101626 6 H s
# 119 -2.065302 7 H s 39 -1.757160 2 C s
# 10 1.497386 1 C s 72 -1.116978 3 C s
# 41 1.072042 2 C py 6 1.059335 1 C s
#
# Vector 104 Occ=0.000000D+00 E= 2.815753D+00
# MO Center= 4.3D-01, -3.1D-01, 3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.489162 2 C s 89 -3.459096 4 H s
# 14 -3.218958 1 C s 139 3.204430 9 H s
# 72 -1.989291 3 C s 129 -1.827456 8 H s
# 99 1.753054 5 H s 109 -1.695401 6 H s
# 69 -1.628634 3 C px 73 1.523013 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.882980D+00
# MO Center= 1.2D-01, 4.1D-01, -3.5D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.383816 9 H s 99 -2.236747 5 H s
# 149 2.218780 10 H s 43 2.099377 2 C s
# 109 1.877924 6 H s 39 -1.739733 2 C s
# 69 1.734858 3 C px 129 -1.493372 8 H s
# 41 -1.386012 2 C py 13 1.199231 1 C pz
#
# Vector 106 Occ=0.000000D+00 E= 2.895831D+00
# MO Center= 4.4D-01, -2.2D-01, -1.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 2.886218 10 H s 39 -2.372537 2 C s
# 43 1.679065 2 C s 99 1.583549 5 H s
# 119 -1.272477 7 H s 151 -1.250107 10 H s
# 129 1.109925 8 H s 148 -1.049770 10 H s
# 69 -1.042966 3 C px 10 -1.001607 1 C s
#
# Vector 107 Occ=0.000000D+00 E= 2.937398D+00
# MO Center= -6.3D-02, -9.0D-02, 3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.852016 1 C s 43 -4.305567 2 C s
# 99 3.175228 5 H s 119 3.190898 7 H s
# 129 2.697896 8 H s 64 -2.482502 3 C s
# 35 1.942781 2 C s 6 -1.885370 1 C s
# 53 1.760190 2 C dxx 89 1.712324 4 H s
#
# Vector 108 Occ=0.000000D+00 E= 3.010958D+00
# MO Center= -6.2D-02, -6.0D-02, -4.7D-04, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.174910 8 H s 89 2.027414 4 H s
# 119 -1.694820 7 H s 10 1.576390 1 C s
# 64 -1.375772 3 C s 6 1.214495 1 C s
# 149 -1.210228 10 H s 99 1.159417 5 H s
# 86 1.143338 3 C dyz 109 -1.106378 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.102744D+00
# MO Center= 2.4D-02, 8.8D-02, -7.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.350758 2 C s 109 -2.374235 6 H s
# 72 -2.193649 3 C s 14 -1.745740 1 C s
# 99 -1.445112 5 H s 89 -1.421067 4 H s
# 10 0.935134 1 C s 86 -0.901588 3 C dyz
# 13 -0.875669 1 C pz 39 0.836509 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.193302D+00
# MO Center= -7.6D-01, 1.8D-01, -8.5D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.046140 7 H s 13 -1.223742 1 C pz
# 129 -1.222593 8 H s 39 -1.104123 2 C s
# 26 1.054129 1 C dxz 149 1.046220 10 H s
# 28 -0.841628 1 C dyz 109 -0.832663 6 H s
# 41 0.802830 2 C py 72 -0.775060 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.227163D+00
# MO Center= -5.8D-01, 5.5D-02, -1.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.576990 8 H s 43 1.318542 2 C s
# 25 -1.293374 1 C dxy 72 -1.248829 3 C s
# 39 -1.219570 2 C s 109 -1.129409 6 H s
# 89 1.052577 4 H s 19 0.993450 1 C dxy
# 12 0.910461 1 C py 86 0.752263 3 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.255052D+00
# MO Center= 5.0D-01, 4.5D-02, -1.4D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.974475 4 H s 139 1.795325 9 H s
# 149 -1.237719 10 H s 42 -1.046439 2 C pz
# 39 -1.002681 2 C s 10 -0.966601 1 C s
# 129 0.953128 8 H s 70 0.937241 3 C py
# 41 -0.830106 2 C py 83 -0.777024 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.316405D+00
# MO Center= 5.8D-01, -3.7D-01, 4.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.593238 1 C s 14 1.536893 1 C s
# 43 -1.511504 2 C s 39 -1.454021 2 C s
# 84 1.458639 3 C dxz 78 -1.099048 3 C dxz
# 119 -1.096294 7 H s 40 0.861667 2 C px
# 149 -0.820548 10 H s 53 0.805048 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.335870D+00
# MO Center= 4.8D-01, -4.0D-01, 3.3D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.260618 3 C s 10 1.212707 1 C s
# 82 1.152050 3 C dxx 83 -1.121619 3 C dxy
# 72 1.095244 3 C s 39 -1.037404 2 C s
# 77 1.034070 3 C dxy 6 -0.981837 1 C s
# 68 -0.971225 3 C s 119 0.946864 7 H s
#
# Vector 115 Occ=0.000000D+00 E= 3.400648D+00
# MO Center= 4.5D-01, -3.0D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.042649 1 C s 149 -1.508070 10 H s
# 39 -1.483621 2 C s 40 1.409911 2 C px
# 11 1.336935 1 C px 72 1.219591 3 C s
# 42 -1.178755 2 C pz 68 -1.111352 3 C s
# 129 -0.889885 8 H s 41 -0.873065 2 C py
#
# Vector 116 Occ=0.000000D+00 E= 3.445421D+00
# MO Center= 1.1D-01, -2.0D-01, 2.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.845912 3 C s 10 -3.275777 1 C s
# 72 -2.726519 3 C s 42 -2.339637 2 C pz
# 149 -2.032019 10 H s 11 -2.008372 1 C px
# 6 1.804192 1 C s 43 1.711609 2 C s
# 27 1.595177 1 C dyy 40 -1.441406 2 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.459321D+00
# MO Center= -1.2D-01, 1.4D-01, -1.7D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.625871 2 C s 10 -4.373988 1 C s
# 40 -3.100036 2 C px 11 -3.083237 1 C px
# 68 -2.421510 3 C s 24 -1.610792 1 C dxx
# 53 1.555102 2 C dxx 7 -1.440006 1 C px
# 36 -1.378640 2 C px 44 1.096664 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.484619D+00
# MO Center= -3.7D-01, -1.2D-02, -5.8D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.613798 5 H s 25 1.493939 1 C dxy
# 65 -1.268767 3 C px 41 -1.231922 2 C py
# 10 -1.171360 1 C s 139 1.099782 9 H s
# 8 -1.087483 1 C py 64 -1.023132 3 C s
# 82 -0.892554 3 C dxx 105 -0.888842 5 H px
#
# Vector 119 Occ=0.000000D+00 E= 3.504671D+00
# MO Center= 1.9D-01, -1.9D-01, 2.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.698331 3 C s 39 -2.072069 2 C s
# 129 -2.048186 8 H s 41 1.963787 2 C py
# 66 1.454102 3 C py 6 1.424582 1 C s
# 71 -1.376284 3 C pz 27 1.346598 1 C dyy
# 89 1.261913 4 H s 12 -1.212056 1 C py
#
# Vector 120 Occ=0.000000D+00 E= 3.546060D+00
# MO Center= -5.8D-01, 2.0D-01, -1.6D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.068425 3 C s 43 -2.559095 2 C s
# 139 1.730874 9 H s 42 1.689230 2 C pz
# 26 -1.512083 1 C dxz 99 1.492973 5 H s
# 13 -1.422670 1 C pz 41 -1.429460 2 C py
# 37 -1.391680 2 C py 28 -1.174482 1 C dyz
#
# Vector 121 Occ=0.000000D+00 E= 3.563744D+00
# MO Center= -5.6D-01, 2.5D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.545846 7 H s 9 -2.186772 1 C pz
# 129 -1.821549 8 H s 72 1.783859 3 C s
# 8 -1.567089 1 C py 57 -1.560686 2 C dyz
# 13 -1.538255 1 C pz 41 -1.216353 2 C py
# 127 -1.151461 7 H pz 68 -1.114660 3 C s
#
# Vector 122 Occ=0.000000D+00 E= 3.581087D+00
# MO Center= 6.4D-02, 9.5D-02, -1.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.666157 9 H s 41 -2.286098 2 C py
# 37 -1.955400 2 C py 149 -1.953991 10 H s
# 89 1.408220 4 H s 69 1.181695 3 C px
# 72 1.144564 3 C s 38 -1.135858 2 C pz
# 42 -1.131648 2 C pz 129 1.115799 8 H s
#
# Vector 123 Occ=0.000000D+00 E= 3.633917D+00
# MO Center= -1.7D-01, 2.4D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.647299 2 C dxy 109 -2.516954 6 H s
# 28 -1.970676 1 C dyz 9 -1.700150 1 C pz
# 25 1.353421 1 C dxy 149 -1.358691 10 H s
# 58 1.269087 2 C dzz 13 -1.215672 1 C pz
# 48 -1.197487 2 C dxy 35 1.182467 2 C s
#
# Vector 124 Occ=0.000000D+00 E= 3.651213D+00
# MO Center= -7.4D-02, 8.5D-02, -1.9D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.765571 9 H s 119 2.403022 7 H s
# 56 -2.134052 2 C dyy 29 -2.031156 1 C dzz
# 6 -1.716547 1 C s 26 1.519977 1 C dxz
# 37 -1.463273 2 C py 54 -1.388417 2 C dxy
# 12 -1.254284 1 C py 35 -1.246307 2 C s
#
# Vector 125 Occ=0.000000D+00 E= 3.653998D+00
# MO Center= 1.3D-01, 1.2D-01, -1.4D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.273852 2 C s 68 -2.906172 3 C s
# 40 2.500656 2 C px 6 2.380608 1 C s
# 129 -2.148603 8 H s 149 -2.089499 10 H s
# 35 1.846869 2 C s 119 -1.839508 7 H s
# 58 1.811042 2 C dzz 14 -1.777917 1 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.672652D+00
# MO Center= -4.3D-01, 2.1D-01, -2.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.276387 6 H s 129 -2.662448 8 H s
# 8 -2.208746 1 C py 28 2.206006 1 C dyz
# 25 1.733667 1 C dxy 9 1.661421 1 C pz
# 12 -1.589354 1 C py 26 -1.380738 1 C dxz
# 89 -1.336367 4 H s 14 1.322663 1 C s
#
# Vector 127 Occ=0.000000D+00 E= 3.770740D+00
# MO Center= -1.9D-01, -1.6D-02, 1.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.557458 2 C s 99 -3.510224 5 H s
# 82 2.906416 3 C dxx 64 2.481599 3 C s
# 72 -2.259604 3 C s 57 1.868890 2 C dyz
# 89 -1.788305 4 H s 119 1.583465 7 H s
# 149 -1.347089 10 H s 83 1.262929 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.804239D+00
# MO Center= 3.4D-01, 5.0D-02, 7.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.294378 4 H s 55 3.025425 2 C dxz
# 83 -2.322406 3 C dxy 85 -2.307612 3 C dyy
# 149 2.228873 10 H s 64 -1.916211 3 C s
# 84 1.552293 3 C dxz 66 1.378788 3 C py
# 109 1.286830 6 H s 35 -1.227412 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.828006D+00
# MO Center= -9.5D-01, 6.9D-02, -1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.336672 2 C s 99 -2.409166 5 H s
# 72 -2.251445 3 C s 82 1.731435 3 C dxx
# 14 -1.255917 1 C s 64 1.243183 3 C s
# 65 1.164168 3 C px 84 1.142364 3 C dxz
# 39 -1.006760 2 C s 57 0.866325 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.891574D+00
# MO Center= -4.9D-02, 2.0D-01, -3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.410155 2 C s 14 -5.359586 1 C s
# 72 -1.924492 3 C s 11 1.584266 1 C px
# 40 1.380895 2 C px 7 1.323452 1 C px
# 140 -1.314092 9 H s 15 -1.278928 1 C px
# 36 1.193527 2 C px 150 -1.108770 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.946499D+00
# MO Center= 2.3D-01, -9.1D-02, 3.1D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 1.417966 9 H s 99 -1.382497 5 H s
# 43 -1.275228 2 C s 65 1.009327 3 C px
# 39 -0.983117 2 C s 37 -0.958529 2 C py
# 14 0.923393 1 C s 26 -0.905602 1 C dxz
# 82 0.854913 3 C dxx 149 -0.826471 10 H s
#
# Vector 132 Occ=0.000000D+00 E= 3.953050D+00
# MO Center= 5.5D-01, -3.0D-01, 4.0D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.121837 2 C s 72 -1.433260 3 C s
# 14 -0.671128 1 C s 41 0.653175 2 C py
# 10 -0.638950 1 C s 153 0.614645 10 H py
# 156 -0.565861 10 H py 104 -0.546524 5 H pz
# 109 -0.542758 6 H s 69 0.502193 3 C px
#
# Vector 133 Occ=0.000000D+00 E= 3.987680D+00
# MO Center= 6.4D-01, -4.0D-01, 3.6D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.526354 2 C s 14 -0.708740 1 C s
# 139 -0.678903 9 H s 94 -0.653908 4 H pz
# 72 -0.623297 3 C s 97 0.611158 4 H pz
# 119 0.608151 7 H s 103 -0.591203 5 H py
# 26 -0.548922 1 C dxz 70 -0.521661 3 C py
#
# Vector 134 Occ=0.000000D+00 E= 4.000138D+00
# MO Center= 3.3D-01, 2.7D-02, -9.8D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.553087 2 C s 89 1.068492 4 H s
# 99 1.037604 5 H s 83 -0.950977 3 C dxy
# 82 -0.872402 3 C dxx 57 -0.773134 2 C dyz
# 64 -0.760431 3 C s 58 -0.751421 2 C dzz
# 35 -0.680141 2 C s 149 0.642154 10 H s
#
# Vector 135 Occ=0.000000D+00 E= 4.017908D+00
# MO Center= 9.8D-01, -4.7D-01, 6.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.313007 1 C s 43 -1.723845 2 C s
# 39 1.166128 2 C s 83 -0.821254 3 C dxy
# 85 -0.726822 3 C dyy 89 0.722453 4 H s
# 44 0.710625 2 C px 10 -0.618140 1 C s
# 15 0.604302 1 C px 104 -0.592498 5 H pz
#
# Vector 136 Occ=0.000000D+00 E= 4.055447D+00
# MO Center= -4.6D-01, 2.1D-01, -2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.158284 2 C dxz 43 -1.113290 2 C s
# 14 1.086697 1 C s 84 -0.803279 3 C dxz
# 109 -0.780152 6 H s 99 0.762909 5 H s
# 44 0.686008 2 C px 83 0.657362 3 C dxy
# 89 -0.653744 4 H s 68 -0.649727 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.067587D+00
# MO Center= -4.3D-01, 2.5D-01, -2.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.330908 1 C s 41 0.786022 2 C py
# 140 -0.697974 9 H s 145 0.699506 9 H px
# 43 -0.687082 2 C s 150 0.680955 10 H s
# 42 0.659983 2 C pz 54 -0.618223 2 C dxy
# 135 0.618757 8 H px 45 0.610792 2 C py
#
# Vector 138 Occ=0.000000D+00 E= 4.114182D+00
# MO Center= 3.0D-01, -9.3D-02, 4.8D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.338568 2 C s 68 -2.114123 3 C s
# 35 -1.227350 2 C s 43 -1.158288 2 C s
# 71 1.002539 3 C pz 70 -0.989830 3 C py
# 72 0.863869 3 C s 64 0.798543 3 C s
# 42 0.789086 2 C pz 12 -0.754501 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.140202D+00
# MO Center= -1.0D+00, 9.3D-02, -3.5D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.948678 1 C pz 28 -0.922353 1 C dyz
# 137 -0.773463 8 H pz 40 -0.739731 2 C px
# 134 0.737067 8 H pz 14 0.701208 1 C s
# 70 0.637159 3 C py 9 -0.603029 1 C pz
# 117 -0.517290 6 H pz 41 -0.512742 2 C py
#
# Vector 140 Occ=0.000000D+00 E= 4.147792D+00
# MO Center= -7.2D-01, 1.3D-01, -4.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.186564 1 C s 72 -1.004491 3 C s
# 41 0.921373 2 C py 13 -0.840234 1 C pz
# 68 0.835923 3 C s 39 -0.803210 2 C s
# 71 -0.732587 3 C pz 11 -0.713782 1 C px
# 116 0.679373 6 H py 99 0.594122 5 H s
#
# Vector 141 Occ=0.000000D+00 E= 4.181689D+00
# MO Center= 1.4D-01, 2.4D-01, -2.2D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.252128 2 C s 39 1.947493 2 C s
# 72 -1.931463 3 C s 42 -1.282680 2 C pz
# 14 1.196859 1 C s 10 -1.177872 1 C s
# 11 -0.995322 1 C px 89 0.951468 4 H s
# 109 -0.925658 6 H s 83 -0.850387 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.223086D+00
# MO Center= -5.3D-02, 1.5D-01, -6.5D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.489885 2 C s 10 -1.806856 1 C s
# 68 -1.787575 3 C s 41 -1.275271 2 C py
# 69 1.081575 3 C px 42 1.014607 2 C pz
# 35 -0.948788 2 C s 14 -0.905503 1 C s
# 12 0.857650 1 C py 40 -0.834001 2 C px
#
# Vector 143 Occ=0.000000D+00 E= 4.254187D+00
# MO Center= -8.2D-02, 2.6D-01, -3.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.125686 2 C s 68 -2.579845 3 C s
# 43 1.514250 2 C s 14 1.432802 1 C s
# 99 1.185757 5 H s 11 -1.048822 1 C px
# 42 0.930264 2 C pz 83 -0.922165 3 C dxy
# 89 0.905316 4 H s 130 -0.851227 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 4.335309D+00
# MO Center= -7.6D-01, 2.2D-01, -3.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.916820 1 C s 99 1.462552 5 H s
# 43 1.429767 2 C s 82 -1.307746 3 C dxx
# 14 1.285621 1 C s 129 -1.227874 8 H s
# 40 -1.221527 2 C px 119 -1.173549 7 H s
# 109 -1.140263 6 H s 7 -1.083646 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.550871D+00
# MO Center= 2.9D-01, -1.8D-01, 1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.285679 2 C s 68 2.265430 3 C s
# 72 -2.169127 3 C s 14 1.507153 1 C s
# 89 -1.433689 4 H s 99 -1.393239 5 H s
# 39 -1.125172 2 C s 83 1.108549 3 C dxy
# 150 -0.842015 10 H s 82 0.824578 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 4.822739D+00
# MO Center= -7.5D-02, -3.3D-02, -2.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.477487 2 C s 14 -2.026824 1 C s
# 36 -1.563363 2 C px 7 -1.356728 1 C px
# 39 -1.164795 2 C s 68 0.970296 3 C s
# 24 -0.945025 1 C dxx 6 -0.877884 1 C s
# 53 0.831929 2 C dxx 40 -0.729725 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.943476D+00
# MO Center= 5.4D-01, -1.4D-01, -8.7D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.513429 2 C s 72 -2.215566 3 C s
# 14 -2.110828 1 C s 35 1.305110 2 C s
# 38 1.200309 2 C pz 64 -1.200911 3 C s
# 58 1.052864 2 C dzz 10 0.986295 1 C s
# 82 -0.963330 3 C dxx 56 0.934794 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.035139D+00
# MO Center= 1.1D+00, -7.5D-01, 8.0D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.085262 5 H s 65 1.073324 3 C px
# 90 -0.991338 4 H s 102 0.851987 5 H px
# 73 -0.846806 3 C px 66 0.787749 3 C py
# 78 0.754059 3 C dxz 93 0.730909 4 H py
# 89 0.711491 4 H s 79 -0.558023 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.060996D+00
# MO Center= -1.6D-01, 3.2D-01, -3.9D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.204818 2 C py 139 -1.162986 9 H s
# 8 0.966207 1 C py 149 0.951053 10 H s
# 129 0.837618 8 H s 143 0.763444 9 H py
# 54 0.745106 2 C dxy 133 0.631673 8 H py
# 140 0.632961 9 H s 19 -0.612709 1 C dxy
#
# Vector 150 Occ=0.000000D+00 E= 5.105552D+00
# MO Center= -1.3D+00, 6.0D-01, -2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.206646 2 C s 72 -2.317652 3 C s
# 9 -1.461563 1 C pz 39 -1.143816 2 C s
# 22 -1.113569 1 C dyz 55 -1.042095 2 C dxz
# 109 -0.991305 6 H s 20 0.952396 1 C dxz
# 119 0.811806 7 H s 68 0.783052 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.111210D+00
# MO Center= -5.2D-01, 1.7D-01, -3.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.319135 2 C s 8 1.132802 1 C py
# 72 -0.852665 3 C s 19 -0.783319 1 C dxy
# 54 0.706667 2 C dxy 133 0.707071 8 H py
# 140 -0.622794 9 H s 109 -0.615981 6 H s
# 129 0.617574 8 H s 143 -0.570805 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.765294D+00
# MO Center= 6.4D-01, -2.5D-01, 2.7D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.522073 3 C s 39 4.831388 2 C s
# 68 4.057597 3 C s 35 3.824213 2 C s
# 10 -2.670859 1 C s 76 -2.459735 3 C dxx
# 79 -2.471020 3 C dyy 81 -2.465764 3 C dzz
# 50 -1.959375 2 C dyy 52 -1.959416 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.825834D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 8.5D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.822642 1 C s 6 6.427225 1 C s
# 18 -3.091205 1 C dxx 21 -3.096308 1 C dyy
# 23 -3.095346 1 C dzz 29 -2.440319 1 C dzz
# 24 -2.411835 1 C dxx 27 -2.411309 1 C dyy
# 35 1.899572 2 C s 2 -1.756451 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.860220D+00
# MO Center= 5.8D-01, -8.8D-02, 8.4D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.997422 2 C s 68 -5.353142 3 C s
# 35 4.513199 2 C s 64 -3.838952 3 C s
# 50 -2.409075 2 C dyy 47 -2.391174 2 C dxx
# 52 -2.402201 2 C dzz 56 -2.192649 2 C dyy
# 53 -2.156510 2 C dxx 58 -2.115615 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.475310D+01
# MO Center= 8.9D-01, -5.1D-01, 5.8D-01, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.892847 3 C s 64 5.810626 3 C s
# 60 -4.190166 3 C s 81 -2.553999 3 C dzz
# 79 -2.539726 3 C dyy 76 -2.526005 3 C dxx
# 39 2.510644 2 C s 87 -2.426845 3 C dzz
# 59 2.373855 3 C s 72 -2.327930 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509863D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.187972 1 C s 6 5.652751 1 C s
# 2 -4.322339 1 C s 24 -2.673607 1 C dxx
# 18 -2.645636 1 C dxx 21 -2.629789 1 C dyy
# 23 -2.626701 1 C dzz 29 -2.568917 1 C dzz
# 27 -2.531484 1 C dyy 1 2.434462 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543522D+01
# MO Center= 3.1D-01, 2.0D-01, -2.5D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.910241 2 C s 35 4.706653 2 C s
# 31 -4.170184 2 C s 68 -4.089579 3 C s
# 10 -4.049183 1 C s 53 -2.967104 2 C dxx
# 56 -2.934620 2 C dyy 58 -2.843424 2 C dzz
# 50 -2.554527 2 C dyy 52 -2.554488 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.994 0.994 1.000 0.994 0.983 0.987 0.996 0.994 0.997 0.988
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.986 0.988 0.968 0.997 0.956 0.959 0.994 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.858 0.875 0.989 0.989 0.937 0.960 0.958 0.975 0.993
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.956 0.996 0.944 0.965 0.997 0.986 0.996 0.997 0.994 0.997
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.996 0.990 0.988 0.999 0.877 0.876 0.991 0.952 0.692
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 53 53 54 55 56 58 59 60
# overlap 0.903 0.982 0.613 0.742 0.709 0.909 0.858 0.952 0.981 0.977
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.996 0.999 0.996 0.996 0.994 0.995 0.991 0.989 0.994 0.994
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.992 0.994 0.998 0.989 0.986 0.975 0.979 0.978 0.982 0.991
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.995 0.995 0.991 0.991 0.998 0.998 0.996 0.729 0.724 0.980
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.986 0.964 0.966 0.996 0.989 0.994 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 106 105 107 108 109 110
# overlap 0.998 0.950 0.923 0.999 0.765 0.817 0.967 0.999 0.997 0.991
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.953 0.950 0.979 0.958 0.932 0.908 0.942 0.948 0.938 0.996
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 125 124 126 127 128 129 130
# overlap 0.996 0.995 0.999 0.736 0.737 0.996 0.997 0.995 0.996 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 135 136 137 138 139 140
# overlap 0.892 0.889 0.992 0.888 0.887 0.994 0.995 0.999 0.975 0.971
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.997 0.998 1.000 0.999 1.000 1.000 1.000 0.999 0.999
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.998 0.988 0.997 0.987 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.04424923 y = -0.01462608 z = 0.01286485
#
# moments of inertia (a.u.)
# ------------------
# 95.004633340366 43.546918371488 -49.163462089644
# 43.546918371488 199.501343790766 34.970260849488
# -49.163462089644 34.970260849488 193.612448828056
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.017768 -0.957182 0.761481 0.177933
# 1 0 1 0 0.058467 0.611927 -0.408953 -0.144507
# 1 0 0 1 -0.123274 -0.611833 0.568848 -0.080289
#
# 2 2 0 0 -15.932002 -58.346553 -54.188894 96.603444
# 2 1 1 0 0.404448 14.057926 11.744780 -25.398258
# 2 1 0 1 0.106469 -15.696876 -13.916280 29.719624
# 2 0 2 0 -15.688526 -25.548446 -23.025758 32.885678
# 2 0 1 1 -0.172711 11.345867 10.375410 -21.893988
# 2 0 0 2 -16.301406 -28.034575 -23.795485 35.528654
#
#
# Saving state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H7-74746.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 899.9 date: Tue Jul 4 01:44:04 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 898.7
# Time prior to 1st pass: 898.7
# Resetting Diis
#
#
# Total DFT energy = -118.516603623343
# One electron energy = -307.896257396188
# Coulomb energy = 132.319769673493
# Exchange-Corr. energy = -18.891196992738
# Nuclear repulsion energy = 75.951081092089
#
# Numeric. integr. density = 24.999991946814
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.205154 0.566922 -0.571683 0.004460 0.000111 0.000074
# 2 C 0.680945 0.508803 -0.636437 0.000000 0.000000 0.000000
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 956.8 date: Tue Jul 4 01:45:01 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 955.6
# Time prior to 1st pass: 955.6
# Resetting Diis
#
#
# Total DFT energy = -118.516603061913
# One electron energy = -307.697573014706
# Coulomb energy = 132.220379901601
# Exchange-Corr. energy = -18.890876371184
# Nuclear repulsion energy = 75.851466422376
#
# Numeric. integr. density = 24.999993064982
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.225154 0.566922 -0.571683 -0.004627 0.000127 0.000011
# 2 C 0.680945 0.508803 -0.636437 0.000000 0.000000 0.000000
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 1013.6 date: Tue Jul 4 01:45:58 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1012.4
# Time prior to 1st pass: 1012.4
# Resetting Diis
#
#
# Total DFT energy = -118.516597398968
# One electron energy = -307.782560460403
# Coulomb energy = 132.262863403437
# Exchange-Corr. energy = -18.890990360150
# Nuclear repulsion energy = 75.894090018148
#
# Numeric. integr. density = 24.999992403683
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.576922 -0.571683 -0.000164 0.005715 -0.000009
# 2 C 0.680945 0.508803 -0.636437 0.000000 0.000000 0.000000
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 1070.6 date: Tue Jul 4 01:46:55 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1069.4
# Time prior to 1st pass: 1069.4
# Resetting Diis
#
#
# Total DFT energy = -118.516599510846
# One electron energy = -307.810546752112
# Coulomb energy = 132.276920302413
# Exchange-Corr. energy = -18.891079401503
# Nuclear repulsion energy = 75.908106340355
#
# Numeric. integr. density = 24.999992676437
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.556922 -0.571683 -0.000148 -0.005555 0.000058
# 2 C 0.680945 0.508803 -0.636437 0.000000 0.000000 0.000000
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 1127.3 date: Tue Jul 4 01:47:51 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1126.1
# Time prior to 1st pass: 1126.1
# Resetting Diis
#
#
# Total DFT energy = -118.516597824422
# One electron energy = -307.807534886857
# Coulomb energy = 132.275374318124
# Exchange-Corr. energy = -18.891080909465
# Nuclear repulsion energy = 75.906643653776
#
# Numeric. integr. density = 24.999992571782
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.561683 -0.000122 0.000131 0.005737
# 2 C 0.680945 0.508803 -0.636437 0.000000 0.000000 0.000000
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 1184.4 date: Tue Jul 4 01:48:48 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1183.1
# Time prior to 1st pass: 1183.1
# Resetting Diis
#
#
# Total DFT energy = -118.516598753987
# One electron energy = -307.785577464516
# Coulomb energy = 132.264412629377
# Exchange-Corr. energy = -18.890988992885
# Nuclear repulsion energy = 75.895555074037
#
# Numeric. integr. density = 24.999992484396
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.581683 -0.000185 0.000197 -0.005599
# 2 C 0.680945 0.508803 -0.636437 0.000000 0.000000 0.000000
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 1241.4 date: Tue Jul 4 01:49:45 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1240.1
# Time prior to 1st pass: 1240.1
# Resetting Diis
#
#
# Total DFT energy = -118.516602422360
# One electron energy = -307.752062057587
# Coulomb energy = 132.247326263365
# Exchange-Corr. energy = -18.891033151571
# Nuclear repulsion energy = 75.879166523433
#
# Numeric. integr. density = 24.999992916856
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.001849 0.000120 0.000097
# 2 C 0.690945 0.508803 -0.636437 0.004583 0.000341 0.000046
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 1302.6 date: Tue Jul 4 01:50:47 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1301.3
# Time prior to 1st pass: 1301.3
# Resetting Diis
#
#
# Total DFT energy = -118.516604342465
# One electron energy = -307.841536498956
# Coulomb energy = 132.292668512010
# Exchange-Corr. energy = -18.891037782589
# Nuclear repulsion energy = 75.923301427071
#
# Numeric. integr. density = 24.999992056902
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.001661 0.000119 -0.000008
# 2 C 0.670945 0.508803 -0.636437 -0.004533 -0.000287 0.000065
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 1363.8 date: Tue Jul 4 01:51:48 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1362.5
# Time prior to 1st pass: 1362.5
# Resetting Diis
#
#
# Total DFT energy = -118.516599011450
# One electron energy = -307.755465959942
# Coulomb energy = 132.249686910977
# Exchange-Corr. energy = -18.891043465568
# Nuclear repulsion energy = 75.880223503083
#
# Numeric. integr. density = 24.999992500686
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000131 -0.000700 0.000058
# 2 C 0.680945 0.518803 -0.636437 0.000417 0.005486 0.000146
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 1425.2 date: Tue Jul 4 01:52:49 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1423.8
# Time prior to 1st pass: 1423.8
# Resetting Diis
#
#
# Total DFT energy = -118.516599853197
# One electron energy = -307.837663680591
# Coulomb energy = 132.290097044593
# Exchange-Corr. energy = -18.891028344576
# Nuclear repulsion energy = 75.921995127377
#
# Numeric. integr. density = 24.999992566806
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000119 0.000939 0.000031
# 2 C 0.680945 0.498803 -0.636437 -0.000212 -0.005348 -0.000015
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 1486.6 date: Tue Jul 4 01:53:51 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1485.3
# Time prior to 1st pass: 1485.3
# Resetting Diis
#
#
# Total DFT energy = -118.516602256369
# One electron energy = -307.847631264402
# Coulomb energy = 132.295193005599
# Exchange-Corr. energy = -18.890953504875
# Nuclear repulsion energy = 75.926789507309
#
# Numeric. integr. density = 24.999992688378
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000053 0.000124 -0.000676
# 2 C 0.680945 0.508803 -0.626437 0.000087 0.000072 0.004779
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 1547.8 date: Tue Jul 4 01:54:52 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1546.5
# Time prior to 1st pass: 1546.5
# Resetting Diis
#
#
# Total DFT energy = -118.516602905663
# One electron energy = -307.745566558119
# Coulomb energy = 132.244613777804
# Exchange-Corr. energy = -18.891116638139
# Nuclear repulsion energy = 75.875466512791
#
# Numeric. integr. density = 24.999992384821
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000197 0.000120 0.000768
# 2 C 0.680945 0.508803 -0.646437 0.000108 -0.000086 -0.004752
# 3 C 1.824113 -1.157042 1.314756 0.000000 0.000000 0.000000
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 1609.1 date: Tue Jul 4 01:55:53 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1607.7
# Time prior to 1st pass: 1607.7
# Resetting Diis
#
#
# Total DFT energy = -118.516597882840
# One electron energy = -307.736228001894
# Coulomb energy = 132.240411943667
# Exchange-Corr. energy = -18.891013272937
# Nuclear repulsion energy = 75.870231448325
#
# Numeric. integr. density = 24.999992440679
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000323 0.000333 -0.000230
# 2 C 0.680945 0.508803 -0.636437 -0.000944 0.000242 -0.000416
# 3 C 1.834113 -1.157042 1.314756 0.005511 0.001462 0.001359
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(-) wall time: 1671.9 date: Tue Jul 4 01:56:56 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1670.6
# Time prior to 1st pass: 1670.6
# Resetting Diis
#
#
# Total DFT energy = -118.516603084607
# One electron energy = -307.857180894131
# Coulomb energy = 132.299524516410
# Exchange-Corr. energy = -18.891065257824
# Nuclear repulsion energy = 75.932118550938
#
# Numeric. integr. density = 24.999992647536
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000076 -0.000092 0.000320
# 2 C 0.680945 0.508803 -0.636437 0.001092 -0.000196 0.000524
# 3 C 1.814113 -1.157042 1.314756 -0.004903 -0.001399 -0.001624
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(+) wall time: 1734.9 date: Tue Jul 4 01:57:59 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1733.5
# Time prior to 1st pass: 1733.5
# Resetting Diis
#
#
# Total DFT energy = -118.516604405649
# One electron energy = -307.852628836207
# Coulomb energy = 132.296972704593
# Exchange-Corr. energy = -18.890972534991
# Nuclear repulsion energy = 75.930024260956
#
# Numeric. integr. density = 24.999992539451
#
# Total iterative time = 32.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000066 0.000132 0.000048
# 2 C 0.680945 0.508803 -0.636437 0.000319 -0.001246 0.000759
# 3 C 1.824113 -1.147042 1.314756 0.001657 0.004329 -0.001977
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 2(-) wall time: 1797.7 date: Tue Jul 4 01:59:02 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1796.3
# Time prior to 1st pass: 1796.3
# Resetting Diis
#
#
# Total DFT energy = -118.516605236724
# One electron energy = -307.740724773915
# Coulomb energy = 132.242929020567
# Exchange-Corr. energy = -18.891100990919
# Nuclear repulsion energy = 75.872291507543
#
# Numeric. integr. density = 24.999992544635
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000182 0.000108 0.000042
# 2 C 0.680945 0.508803 -0.636437 -0.000160 0.001289 -0.000638
# 3 C 1.824113 -1.167042 1.314756 -0.001205 -0.004332 0.001676
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(+) wall time: 1860.4 date: Tue Jul 4 02:00:04 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1859.0
# Time prior to 1st pass: 1859.0
# Resetting Diis
#
#
# Total DFT energy = -118.516614559391
# One electron energy = -307.727748338255
# Coulomb energy = 132.236489498267
# Exchange-Corr. energy = -18.890845005975
# Nuclear repulsion energy = 75.865489286573
#
# Numeric. integr. density = 24.999992553577
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000205 0.000127 0.000018
# 2 C 0.680945 0.508803 -0.636437 -0.000444 0.000764 -0.001231
# 3 C 1.824113 -1.157042 1.324756 0.001741 -0.001785 0.002587
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 3(-) wall time: 1923.4 date: Tue Jul 4 02:01:07 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1922.0
# Time prior to 1st pass: 1922.0
# Resetting Diis
#
#
# Total DFT energy = -118.516610933309
# One electron energy = -307.865609255490
# Coulomb energy = 132.303433760704
# Exchange-Corr. energy = -18.891222977127
# Nuclear repulsion energy = 75.936787538603
#
# Numeric. integr. density = 24.999992523396
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000043 0.000114 0.000073
# 2 C 0.680945 0.508803 -0.636437 0.000607 -0.000741 0.001349
# 3 C 1.824113 -1.157042 1.304756 -0.001238 0.001866 -0.002934
# 4 H 0.881196 -2.873810 1.899159 0.000000 0.000000 0.000000
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(+) wall time: 1986.3 date: Tue Jul 4 02:02:10 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1984.9
# Time prior to 1st pass: 1984.9
# Resetting Diis
#
#
# Total DFT energy = -118.516621152183
# One electron energy = -307.804417168853
# Coulomb energy = 132.273130465391
# Exchange-Corr. energy = -18.891751317388
# Nuclear repulsion energy = 75.906416868666
#
# Numeric. integr. density = 24.999992977499
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000105 0.000128 0.000055
# 2 C 0.680945 0.508803 -0.636437 0.000136 0.000120 0.000015
# 3 C 1.824113 -1.157042 1.314756 -0.000851 -0.001182 0.000086
# 4 H 0.891196 -2.873810 1.899159 0.001096 0.001213 -0.000254
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 1(-) wall time: 2049.4 date: Tue Jul 4 02:03:13 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2047.9
# Time prior to 1st pass: 2047.9
# Resetting Diis
#
#
# Total DFT energy = -118.516621093438
# One electron energy = -307.789012060333
# Coulomb energy = 132.266845423969
# Exchange-Corr. energy = -18.890320578391
# Nuclear repulsion energy = 75.895866121316
#
# Numeric. integr. density = 24.999992072387
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000144 0.000113 0.000037
# 2 C 0.680945 0.508803 -0.636437 0.000001 -0.000069 0.000087
# 3 C 1.824113 -1.157042 1.314756 0.001372 0.001217 -0.000390
# 4 H 0.871196 -2.873810 1.899159 -0.001091 -0.001354 0.000274
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(+) wall time: 2112.4 date: Tue Jul 4 02:04:16 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2110.9
# Time prior to 1st pass: 2110.9
# Resetting Diis
#
#
# Total DFT energy = -118.516614463871
# One electron energy = -307.827068718248
# Coulomb energy = 132.284040675972
# Exchange-Corr. energy = -18.892374986325
# Nuclear repulsion energy = 75.918788564730
#
# Numeric. integr. density = 24.999992251515
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000140 0.000127 0.000042
# 2 C 0.680945 0.508803 -0.636437 -0.000002 -0.000074 0.000072
# 3 C 1.824113 -1.157042 1.314756 -0.000980 -0.002424 0.000700
# 4 H 0.881196 -2.863810 1.899159 0.001309 0.002483 -0.000905
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 2(-) wall time: 2175.4 date: Tue Jul 4 02:05:19 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2173.8
# Time prior to 1st pass: 2173.9
# Resetting Diis
#
#
# Total DFT energy = -118.516612699743
# One electron energy = -307.766514102294
# Coulomb energy = 132.255994491964
# Exchange-Corr. energy = -18.889706166131
# Nuclear repulsion energy = 75.883613076718
#
# Numeric. integr. density = 24.999992827351
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000108 0.000114 0.000048
# 2 C 0.680945 0.508803 -0.636437 0.000142 0.000126 0.000030
# 3 C 1.824113 -1.157042 1.314756 0.001454 0.002421 -0.000980
# 4 H 0.881196 -2.883810 1.899159 -0.001258 -0.002590 0.000902
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(+) wall time: 2238.5 date: Tue Jul 4 02:06:23 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2236.9
# Time prior to 1st pass: 2236.9
# Resetting Diis
#
#
# Total DFT energy = -118.516623968637
# One electron energy = -307.782498791217
# Coulomb energy = 132.263204626986
# Exchange-Corr. energy = -18.890558227374
# Nuclear repulsion energy = 75.893228422968
#
# Numeric. integr. density = 24.999992683992
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000118 0.000115 0.000054
# 2 C 0.680945 0.508803 -0.636437 0.000182 0.000206 0.000046
# 3 C 1.824113 -1.157042 1.314756 0.000475 0.000836 -0.000693
# 4 H 0.881196 -2.873810 1.909159 -0.000260 -0.000983 0.000521
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 4 xyz: 3(-) wall time: 2301.5 date: Tue Jul 4 02:07:25 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2299.9
# Time prior to 1st pass: 2299.9
# Resetting Diis
#
#
# Total DFT energy = -118.516624371086
# One electron energy = -307.810902068035
# Coulomb energy = 132.276759677282
# Exchange-Corr. energy = -18.891511520452
# Nuclear repulsion energy = 75.909029540119
#
# Numeric. integr. density = 24.999992369861
#
# Total iterative time = 32.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000131 0.000125 0.000037
# 2 C 0.680945 0.508803 -0.636437 -0.000046 -0.000158 0.000055
# 3 C 1.824113 -1.157042 1.314756 0.000043 -0.000783 0.000377
# 4 H 0.881196 -2.873810 1.889159 0.000268 0.000823 -0.000489
# 5 H 3.709667 -0.822711 2.020453 0.000000 0.000000 0.000000
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(+) wall time: 2364.5 date: Tue Jul 4 02:08:29 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2362.9
# Time prior to 1st pass: 2362.9
# Resetting Diis
#
#
# Total DFT energy = -118.516613452180
# One electron energy = -307.764781073857
# Coulomb energy = 132.254967470436
# Exchange-Corr. energy = -18.889557773194
# Nuclear repulsion energy = 75.882757924435
#
# Numeric. integr. density = 24.999992340561
#
# Total iterative time = 32.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000124 0.000137 0.000019
# 2 C 0.680945 0.508803 -0.636437 0.000025 -0.000002 0.000047
# 3 C 1.824113 -1.157042 1.314756 -0.002647 -0.000531 -0.001183
# 4 H 0.881196 -2.873810 1.899159 -0.000070 -0.000078 -0.000036
# 5 H 3.719667 -0.822711 2.020453 0.002768 0.000620 0.001193
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 1(-) wall time: 2427.5 date: Tue Jul 4 02:09:32 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2425.9
# Time prior to 1st pass: 2425.9
# Resetting Diis
#
#
# Total DFT energy = -118.516608116270
# One electron energy = -307.828853287623
# Coulomb energy = 132.285095879333
# Exchange-Corr. energy = -18.892527008610
# Nuclear repulsion energy = 75.919676300630
#
# Numeric. integr. density = 24.999992722641
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000124 0.000104 0.000072
# 2 C 0.680945 0.508803 -0.636437 0.000114 0.000053 0.000054
# 3 C 1.824113 -1.157042 1.314756 0.003245 0.000601 0.000916
# 4 H 0.881196 -2.873810 1.899159 0.000078 -0.000082 0.000061
# 5 H 3.699667 -0.822711 2.020453 -0.003376 -0.000531 -0.001045
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(+) wall time: 2490.6 date: Tue Jul 4 02:10:35 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2489.0
# Time prior to 1st pass: 2489.0
# Resetting Diis
#
#
# Total DFT energy = -118.516623750555
# One electron energy = -307.795933140363
# Coulomb energy = 132.270041123316
# Exchange-Corr. energy = -18.890809937139
# Nuclear repulsion energy = 75.900078203631
#
# Numeric. integr. density = 24.999992442398
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000112 0.000106 0.000073
# 2 C 0.680945 0.508803 -0.636437 0.000221 0.000073 0.000100
# 3 C 1.824113 -1.157042 1.314756 -0.000298 -0.000503 -0.000152
# 4 H 0.881196 -2.873810 1.899159 -0.000206 -0.000080 -0.000070
# 5 H 3.709667 -0.812711 2.020453 0.000316 0.000534 0.000100
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 2(-) wall time: 2553.6 date: Tue Jul 4 02:11:38 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2551.9
# Time prior to 1st pass: 2551.9
# Resetting Diis
#
#
# Total DFT energy = -118.516624915756
# One electron energy = -307.797445011734
# Coulomb energy = 132.269915704343
# Exchange-Corr. energy = -18.891258624368
# Nuclear repulsion energy = 75.902163016004
#
# Numeric. integr. density = 24.999992601193
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000137 0.000135 0.000018
# 2 C 0.680945 0.508803 -0.636437 -0.000085 -0.000024 0.000005
# 3 C 1.824113 -1.157042 1.314756 0.000803 0.000546 -0.000160
# 4 H 0.881196 -2.873810 1.899159 0.000218 -0.000078 0.000093
# 5 H 3.709667 -0.832711 2.020453 -0.000836 -0.000419 0.000092
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(+) wall time: 2616.8 date: Tue Jul 4 02:12:41 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2615.1
# Time prior to 1st pass: 2615.1
# Resetting Diis
#
#
# Total DFT energy = -118.516622581385
# One electron energy = -307.781642143861
# Coulomb energy = 132.262708960850
# Exchange-Corr. energy = -18.890456142290
# Nuclear repulsion energy = 75.892766743915
#
# Numeric. integr. density = 24.999992438526
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000113 0.000147 0.000014
# 2 C 0.680945 0.508803 -0.636437 -0.000125 -0.000036 0.000047
# 3 C 1.824113 -1.157042 1.314756 -0.000755 0.000038 -0.000801
# 4 H 0.881196 -2.873810 1.899159 0.000080 -0.000062 0.000067
# 5 H 3.709667 -0.822711 2.030453 0.000851 0.000059 0.000715
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 5 xyz: 3(-) wall time: 2680.0 date: Tue Jul 4 02:13:44 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2678.3
# Time prior to 1st pass: 2678.3
# Resetting Diis
#
#
# Total DFT energy = -118.516624580369
# One electron energy = -307.811775605497
# Coulomb energy = 132.277265370614
# Exchange-Corr. energy = -18.891614754249
# Nuclear repulsion energy = 75.909500408762
#
# Numeric. integr. density = 24.999992607114
#
# Total iterative time = 32.1s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000135 0.000093 0.000077
# 2 C 0.680945 0.508803 -0.636437 0.000264 0.000084 0.000056
# 3 C 1.824113 -1.157042 1.314756 0.001273 0.000011 0.000484
# 4 H 0.881196 -2.873810 1.899159 -0.000072 -0.000096 -0.000043
# 5 H 3.709667 -0.822711 2.010453 -0.001382 0.000051 -0.000517
# 6 H -2.968049 1.781652 -2.055882 0.000000 0.000000 0.000000
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(+) wall time: 2742.8 date: Tue Jul 4 02:14:47 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2741.1
# Time prior to 1st pass: 2741.1
# Resetting Diis
#
#
# Total DFT energy = -118.516622066780
# One electron energy = -307.815356747154
# Coulomb energy = 132.278835313654
# Exchange-Corr. energy = -18.891629147972
# Nuclear repulsion energy = 75.911528514692
#
# Numeric. integr. density = 24.999992743162
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000912 0.000657 -0.000607
# 2 C 0.680945 0.508803 -0.636437 -0.000051 0.000238 -0.000193
# 3 C 1.824113 -1.157042 1.314756 0.000192 0.000006 -0.000147
# 4 H 0.881196 -2.873810 1.899159 0.000005 -0.000079 0.000014
# 5 H 3.709667 -0.822711 2.020453 -0.000268 0.000066 0.000083
# 6 H -2.958049 1.781652 -2.055882 0.000920 -0.000593 0.000844
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 1(-) wall time: 2806.0 date: Tue Jul 4 02:15:50 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2804.3
# Time prior to 1st pass: 2804.3
# Resetting Diis
#
#
# Total DFT energy = -118.516622364953
# One electron energy = -307.778090355077
# Coulomb energy = 132.261154951721
# Exchange-Corr. energy = -18.890442168554
# Nuclear repulsion energy = 75.890755206957
#
# Numeric. integr. density = 24.999992308803
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000669 -0.000412 0.000692
# 2 C 0.680945 0.508803 -0.636437 0.000184 -0.000186 0.000293
# 3 C 1.824113 -1.157042 1.314756 0.000324 0.000044 -0.000161
# 4 H 0.881196 -2.873810 1.899159 0.000004 -0.000080 0.000010
# 5 H 3.709667 -0.822711 2.020453 -0.000259 0.000042 0.000106
# 6 H -2.978049 1.781652 -2.055882 -0.000829 0.000608 -0.000614
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(+) wall time: 2869.3 date: Tue Jul 4 02:16:53 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2867.5
# Time prior to 1st pass: 2867.5
# Resetting Diis
#
#
# Total DFT energy = -118.516618465701
# One electron energy = -307.777755989731
# Coulomb energy = 132.261478597087
# Exchange-Corr. energy = -18.890171604491
# Nuclear repulsion energy = 75.889830531434
#
# Numeric. integr. density = 24.999992533374
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000413 -0.001264 0.001141
# 2 C 0.680945 0.508803 -0.636437 0.000058 0.000022 0.000045
# 3 C 1.824113 -1.157042 1.314756 0.000266 0.000034 -0.000152
# 4 H 0.881196 -2.873810 1.899159 0.000003 -0.000076 0.000009
# 5 H 3.709667 -0.822711 2.020453 -0.000265 0.000054 0.000093
# 6 H -2.968049 1.791652 -2.055882 -0.000547 0.001480 -0.001110
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 2(-) wall time: 2932.4 date: Tue Jul 4 02:17:56 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2930.6
# Time prior to 1st pass: 2930.6
# Resetting Diis
#
#
# Total DFT energy = -118.516619638867
# One electron energy = -307.815709126753
# Coulomb energy = 132.278512024059
# Exchange-Corr. energy = -18.891902542693
# Nuclear repulsion energy = 75.912480006519
#
# Numeric. integr. density = 24.999992524984
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000679 0.001516 -0.001082
# 2 C 0.680945 0.508803 -0.636437 0.000077 0.000032 0.000053
# 3 C 1.824113 -1.157042 1.314756 0.000253 0.000016 -0.000155
# 4 H 0.881196 -2.873810 1.899159 0.000004 -0.000087 0.000016
# 5 H 3.709667 -0.822711 2.020453 -0.000260 0.000055 0.000098
# 6 H -2.968049 1.771652 -2.055882 0.000657 -0.001473 0.001364
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(+) wall time: 2995.3 date: Tue Jul 4 02:18:59 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 2993.5
# Time prior to 1st pass: 2993.5
# Resetting Diis
#
#
# Total DFT energy = -118.516615883452
# One electron energy = -307.819547262091
# Coulomb energy = 132.280240874374
# Exchange-Corr. energy = -18.892102137798
# Nuclear repulsion energy = 75.914792642063
#
# Numeric. integr. density = 24.999992676130
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000802 0.001259 -0.001818
# 2 C 0.680945 0.508803 -0.636437 0.000076 0.000008 0.000060
# 3 C 1.824113 -1.157042 1.314756 0.000257 0.000026 -0.000147
# 4 H 0.881196 -2.873810 1.899159 0.000003 -0.000087 0.000013
# 5 H 3.709667 -0.822711 2.020453 -0.000256 0.000057 0.000102
# 6 H -2.968049 1.781652 -2.045882 0.000792 -0.001249 0.002109
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 6 xyz: 3(-) wall time: 3058.5 date: Tue Jul 4 02:20:03 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3056.7
# Time prior to 1st pass: 3056.7
# Resetting Diis
#
#
# Total DFT energy = -118.516616952617
# One electron energy = -307.773967072932
# Coulomb energy = 132.259769775531
# Exchange-Corr. energy = -18.889975346294
# Nuclear repulsion energy = 75.887555691077
#
# Numeric. integr. density = 24.999992381540
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000525 -0.000975 0.001875
# 2 C 0.680945 0.508803 -0.636437 0.000056 0.000047 0.000037
# 3 C 1.824113 -1.157042 1.314756 0.000263 0.000025 -0.000160
# 4 H 0.881196 -2.873810 1.899159 0.000003 -0.000077 0.000013
# 5 H 3.709667 -0.822711 2.020453 -0.000266 0.000052 0.000090
# 6 H -2.968049 1.781652 -2.065882 -0.000671 0.001227 -0.001851
# 7 H -2.900252 1.271063 1.239500 0.000000 0.000000 0.000000
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(+) wall time: 3121.7 date: Tue Jul 4 02:21:06 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3119.9
# Time prior to 1st pass: 3119.9
# Resetting Diis
#
#
# Total DFT energy = -118.516622879756
# One electron energy = -307.815536026493
# Coulomb energy = 132.278664543023
# Exchange-Corr. energy = -18.891537046858
# Nuclear repulsion energy = 75.911785650572
#
# Numeric. integr. density = 24.999992492273
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000845 0.000402 0.000761
# 2 C 0.680945 0.508803 -0.636437 -0.000062 0.000151 0.000344
# 3 C 1.824113 -1.157042 1.314756 0.000279 0.000012 -0.000144
# 4 H 0.881196 -2.873810 1.899159 0.000003 -0.000075 0.000011
# 5 H 3.709667 -0.822711 2.020453 -0.000261 0.000054 0.000095
# 6 H -2.968049 1.781652 -2.055882 0.000082 -0.000043 0.000013
# 7 H -2.890252 1.271063 1.239500 0.000814 -0.000365 -0.000837
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 1(-) wall time: 3184.9 date: Tue Jul 4 02:22:09 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3183.1
# Time prior to 1st pass: 3183.1
# Resetting Diis
#
#
# Total DFT energy = -118.516622160762
# One electron energy = -307.777904560163
# Coulomb energy = 132.261319661347
# Exchange-Corr. energy = -18.890533340614
# Nuclear repulsion energy = 75.890496078668
#
# Numeric. integr. density = 24.999992576427
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000603 -0.000160 -0.000665
# 2 C 0.680945 0.508803 -0.636437 0.000195 -0.000100 -0.000240
# 3 C 1.824113 -1.157042 1.314756 0.000237 0.000037 -0.000164
# 4 H 0.881196 -2.873810 1.899159 0.000006 -0.000082 0.000013
# 5 H 3.709667 -0.822711 2.020453 -0.000266 0.000055 0.000094
# 6 H -2.968049 1.781652 -2.055882 0.000013 0.000063 0.000210
# 7 H -2.910252 1.271063 1.239500 -0.000815 0.000260 0.000773
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(+) wall time: 3248.1 date: Tue Jul 4 02:23:12 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3246.3
# Time prior to 1st pass: 3246.3
# Resetting Diis
#
#
# Total DFT energy = -118.516622752438
# One electron energy = -307.784547773646
# Coulomb energy = 132.264615485474
# Exchange-Corr. energy = -18.890539465583
# Nuclear repulsion energy = 75.893849001317
#
# Numeric. integr. density = 24.999992675861
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000158 -0.000678 -0.000738
# 2 C 0.680945 0.508803 -0.636437 0.000069 0.000020 0.000056
# 3 C 1.824113 -1.157042 1.314756 0.000258 0.000028 -0.000157
# 4 H 0.881196 -2.873810 1.899159 0.000006 -0.000081 0.000011
# 5 H 3.709667 -0.822711 2.020453 -0.000265 0.000054 0.000095
# 6 H -2.968049 1.781652 -2.055882 -0.000026 0.000085 0.000286
# 7 H -2.900252 1.281063 1.239500 -0.000311 0.000762 0.000842
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 2(-) wall time: 3311.3 date: Tue Jul 4 02:24:15 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3309.5
# Time prior to 1st pass: 3309.5
# Resetting Diis
#
#
# Total DFT energy = -118.516622366856
# One electron energy = -307.808846113363
# Coulomb energy = 132.275343727271
# Exchange-Corr. energy = -18.891530061214
# Nuclear repulsion energy = 75.908410080450
#
# Numeric. integr. density = 24.999992398522
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000410 0.000912 0.000835
# 2 C 0.680945 0.508803 -0.636437 0.000067 0.000030 0.000046
# 3 C 1.824113 -1.157042 1.314756 0.000258 0.000021 -0.000151
# 4 H 0.881196 -2.873810 1.899159 0.000003 -0.000077 0.000013
# 5 H 3.709667 -0.822711 2.020453 -0.000262 0.000055 0.000095
# 6 H -2.968049 1.781652 -2.055882 0.000122 -0.000065 -0.000063
# 7 H -2.900252 1.261063 1.239500 0.000315 -0.000859 -0.000906
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(+) wall time: 3374.4 date: Tue Jul 4 02:25:18 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3372.6
# Time prior to 1st pass: 3372.6
# Resetting Diis
#
#
# Total DFT energy = -118.516612083278
# One electron energy = -307.771157983552
# Coulomb energy = 132.258853778902
# Exchange-Corr. energy = -18.889758972213
# Nuclear repulsion energy = 75.885451093585
#
# Numeric. integr. density = 24.999992258321
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000583 -0.000653 -0.002423
# 2 C 0.680945 0.508803 -0.636437 0.000077 0.000028 0.000057
# 3 C 1.824113 -1.157042 1.314756 0.000255 0.000030 -0.000144
# 4 H 0.881196 -2.873810 1.899159 0.000006 -0.000081 0.000012
# 5 H 3.709667 -0.822711 2.020453 -0.000265 0.000052 0.000095
# 6 H -2.968049 1.781652 -2.055882 0.000116 -0.000074 -0.000090
# 7 H -2.900252 1.271063 1.249500 -0.000789 0.000807 0.002647
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 7 xyz: 3(-) wall time: 3437.8 date: Tue Jul 4 02:26:22 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3435.9
# Time prior to 1st pass: 3435.9
# Resetting Diis
#
#
# Total DFT energy = -118.516613007412
# One electron energy = -307.822418561190
# Coulomb energy = 132.281177947782
# Exchange-Corr. energy = -18.892323085139
# Nuclear repulsion energy = 75.916950691136
#
# Numeric. integr. density = 24.999992801040
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000872 0.000933 0.002587
# 2 C 0.680945 0.508803 -0.636437 0.000051 0.000028 0.000040
# 3 C 1.824113 -1.157042 1.314756 0.000263 0.000020 -0.000165
# 4 H 0.881196 -2.873810 1.899159 0.000001 -0.000082 0.000014
# 5 H 3.709667 -0.822711 2.020453 -0.000257 0.000057 0.000097
# 6 H -2.968049 1.781652 -2.055882 -0.000018 0.000091 0.000319
# 7 H -2.900252 1.271063 1.229500 0.000827 -0.000946 -0.002780
# 8 H -2.995103 -1.322202 -0.846708 0.000000 0.000000 0.000000
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 1(+) wall time: 3500.9 date: Tue Jul 4 02:27:25 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3499.0
# Time prior to 1st pass: 3499.1
# Resetting Diis
#
#
# Total DFT energy = -118.516622037362
# One electron energy = -307.817287707332
# Coulomb energy = 132.279539911405
# Exchange-Corr. energy = -18.891626233987
# Nuclear repulsion energy = 75.912751992553
#
# Numeric. integr. density = 24.999992650796
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000924 -0.000731 -0.000084
# 2 C 0.680945 0.508803 -0.636437 -0.000081 -0.000298 0.000001
# 3 C 1.824113 -1.157042 1.314756 0.000275 0.000013 -0.000142
# 4 H 0.881196 -2.873810 1.899159 0.000006 -0.000072 0.000006
# 5 H 3.709667 -0.822711 2.020453 -0.000259 0.000058 0.000096
# 6 H -2.968049 1.781652 -2.055882 0.000088 0.000118 0.000141
# 7 H -2.900252 1.271063 1.239500 0.000036 0.000049 -0.000026
# 8 H -2.985103 -1.322202 -0.846708 0.000946 0.000948 0.000069
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 1(-) wall time: 3564.1 date: Tue Jul 4 02:28:28 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3562.2
# Time prior to 1st pass: 3562.2
# Resetting Diis
#
#
# Total DFT energy = -118.516622060139
# One electron energy = -307.776163521214
# Coulomb energy = 132.260447497894
# Exchange-Corr. energy = -18.890444661719
# Nuclear repulsion energy = 75.889538624900
#
# Numeric. integr. density = 24.999992375020
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000681 0.000964 0.000174
# 2 C 0.680945 0.508803 -0.636437 0.000214 0.000346 0.000100
# 3 C 1.824113 -1.157042 1.314756 0.000242 0.000036 -0.000165
# 4 H 0.881196 -2.873810 1.899159 0.000003 -0.000086 0.000018
# 5 H 3.709667 -0.822711 2.020453 -0.000268 0.000051 0.000094
# 6 H -2.968049 1.781652 -2.055882 0.000007 -0.000097 0.000083
# 7 H -2.900252 1.271063 1.239500 -0.000034 -0.000150 -0.000032
# 8 H -3.005103 -1.322202 -0.846708 -0.000861 -0.000960 -0.000205
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 2(+) wall time: 3627.3 date: Tue Jul 4 02:29:31 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3625.4
# Time prior to 1st pass: 3625.4
# Resetting Diis
#
#
# Total DFT energy = -118.516612447302
# One electron energy = -307.823411371746
# Coulomb energy = 132.281668162913
# Exchange-Corr. energy = -18.892382478046
# Nuclear repulsion energy = 75.917513239577
#
# Numeric. integr. density = 24.999992805297
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.001010 -0.002584 -0.000288
# 2 C 0.680945 0.508803 -0.636437 0.000054 0.000043 0.000047
# 3 C 1.824113 -1.157042 1.314756 0.000261 0.000031 -0.000152
# 4 H 0.881196 -2.873810 1.899159 -0.000001 -0.000081 0.000009
# 5 H 3.709667 -0.822711 2.020453 -0.000255 0.000058 0.000097
# 6 H -2.968049 1.781652 -2.055882 -0.000012 -0.000170 0.000087
# 7 H -2.900252 1.271063 1.239500 -0.000029 -0.000153 -0.000045
# 8 H -2.995103 -1.312202 -0.846708 0.001025 0.002928 0.000296
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 2(-) wall time: 3690.7 date: Tue Jul 4 02:30:35 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3688.8
# Time prior to 1st pass: 3688.8
# Resetting Diis
#
#
# Total DFT energy = -118.516610782628
# One electron energy = -307.770181686372
# Coulomb energy = 132.258369277975
# Exchange-Corr. energy = -18.889700716144
# Nuclear repulsion energy = 75.884902341913
#
# Numeric. integr. density = 24.999992230295
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000714 0.002741 0.000361
# 2 C 0.680945 0.508803 -0.636437 0.000073 0.000010 0.000048
# 3 C 1.824113 -1.157042 1.314756 0.000257 0.000018 -0.000155
# 4 H 0.881196 -2.873810 1.899159 0.000008 -0.000081 0.000016
# 5 H 3.709667 -0.822711 2.020453 -0.000266 0.000052 0.000095
# 6 H -2.968049 1.781652 -2.055882 0.000110 0.000185 0.000140
# 7 H -2.900252 1.271063 1.239500 0.000032 0.000051 -0.000014
# 8 H -2.995103 -1.332202 -0.846708 -0.000893 -0.002862 -0.000418
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 3(+) wall time: 3753.8 date: Tue Jul 4 02:31:38 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3751.8
# Time prior to 1st pass: 3751.8
# Resetting Diis
#
#
# Total DFT energy = -118.516624922659
# One electron energy = -307.802348971718
# Coulomb energy = 132.272496481840
# Exchange-Corr. energy = -18.891227361990
# Nuclear repulsion energy = 75.904454929209
#
# Numeric. integr. density = 24.999992454487
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000251 -0.000199 -0.000482
# 2 C 0.680945 0.508803 -0.636437 0.000074 0.000041 0.000046
# 3 C 1.824113 -1.157042 1.314756 0.000255 0.000015 -0.000151
# 4 H 0.881196 -2.873810 1.899159 0.000004 -0.000076 0.000011
# 5 H 3.709667 -0.822711 2.020453 -0.000262 0.000056 0.000094
# 6 H -2.968049 1.781652 -2.055882 0.000145 0.000231 0.000150
# 7 H -2.900252 1.271063 1.239500 -0.000110 -0.000324 -0.000063
# 8 H -2.995103 -1.322202 -0.836708 0.000180 0.000343 0.000449
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 8 xyz: 3(-) wall time: 3817.1 date: Tue Jul 4 02:32:41 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3815.1
# Time prior to 1st pass: 3815.1
# Resetting Diis
#
#
# Total DFT energy = -118.516623260659
# One electron energy = -307.791015718512
# Coulomb energy = 132.267451239004
# Exchange-Corr. energy = -18.890840250156
# Nuclear repulsion energy = 75.897781469005
#
# Numeric. integr. density = 24.999992585802
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000005 0.000449 0.000579
# 2 C 0.680945 0.508803 -0.636437 0.000060 0.000008 0.000057
# 3 C 1.824113 -1.157042 1.314756 0.000261 0.000034 -0.000157
# 4 H 0.881196 -2.873810 1.899159 0.000006 -0.000080 0.000012
# 5 H 3.709667 -0.822711 2.020453 -0.000265 0.000053 0.000096
# 6 H -2.968049 1.781652 -2.055882 -0.000049 -0.000212 0.000074
# 7 H -2.900252 1.271063 1.239500 0.000114 0.000220 0.000003
# 8 H -2.995103 -1.322202 -0.856708 -0.000094 -0.000370 -0.000590
# 9 H 1.430081 2.425744 -0.447449 0.000000 0.000000 0.000000
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 1(+) wall time: 3880.1 date: Tue Jul 4 02:33:44 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3878.1
# Time prior to 1st pass: 3878.1
# Resetting Diis
#
#
# Total DFT energy = -118.516621798389
# One electron energy = -307.781686908943
# Coulomb energy = 132.263171761771
# Exchange-Corr. energy = -18.890448914323
# Nuclear repulsion energy = 75.892342263106
#
# Numeric. integr. density = 24.999992311155
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000258 -0.000191 0.000002
# 2 C 0.680945 0.508803 -0.636437 -0.000747 -0.000768 -0.000047
# 3 C 1.824113 -1.157042 1.314756 0.000318 0.000139 -0.000140
# 4 H 0.881196 -2.873810 1.899159 0.000004 -0.000070 -0.000007
# 5 H 3.709667 -0.822711 2.020453 -0.000259 0.000056 0.000104
# 6 H -2.968049 1.781652 -2.055882 0.000060 0.000012 0.000109
# 7 H -2.900252 1.271063 1.239500 0.000017 -0.000050 -0.000025
# 8 H -2.995103 -1.322202 -0.846708 -0.000023 -0.000003 -0.000065
# 9 H 1.440081 2.425744 -0.447449 0.000926 0.000932 0.000042
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 1(-) wall time: 3943.5 date: Tue Jul 4 02:34:48 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 3941.5
# Time prior to 1st pass: 3941.5
# Resetting Diis
#
#
# Total DFT energy = -118.516622483598
# One electron energy = -307.811744633238
# Coulomb energy = 132.276810979414
# Exchange-Corr. energy = -18.891622270542
# Nuclear repulsion energy = 75.909933440768
#
# Numeric. integr. density = 24.999992684662
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000013 0.000434 0.000090
# 2 C 0.680945 0.508803 -0.636437 0.000875 0.000824 0.000150
# 3 C 1.824113 -1.157042 1.314756 0.000198 -0.000089 -0.000169
# 4 H 0.881196 -2.873810 1.899159 0.000006 -0.000087 0.000031
# 5 H 3.709667 -0.822711 2.020453 -0.000269 0.000053 0.000085
# 6 H -2.968049 1.781652 -2.055882 0.000035 0.000007 0.000116
# 7 H -2.900252 1.271063 1.239500 -0.000014 -0.000053 -0.000035
# 8 H -2.995103 -1.322202 -0.846708 0.000113 -0.000016 -0.000072
# 9 H 1.420081 2.425744 -0.447449 -0.000853 -0.000859 -0.000203
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 2(+) wall time: 4006.8 date: Tue Jul 4 02:35:51 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4004.7
# Time prior to 1st pass: 4004.8
# Resetting Diis
#
#
# Total DFT energy = -118.516611464764
# One electron energy = -307.764012816183
# Coulomb energy = 132.255451435076
# Exchange-Corr. energy = -18.889625960666
# Nuclear repulsion energy = 75.881575877010
#
# Numeric. integr. density = 24.999992547907
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000128 0.000146 0.000047
# 2 C 0.680945 0.508803 -0.636437 -0.000730 -0.002551 -0.000186
# 3 C 1.824113 -1.157042 1.314756 0.000194 -0.000166 -0.000128
# 4 H 0.881196 -2.873810 1.899159 0.000031 -0.000091 0.000024
# 5 H 3.709667 -0.822711 2.020453 -0.000263 0.000067 0.000097
# 6 H -2.968049 1.781652 -2.055882 0.000043 0.000014 0.000110
# 7 H -2.900252 1.271063 1.239500 -0.000003 -0.000048 -0.000026
# 8 H -2.995103 -1.322202 -0.846708 0.000051 0.000006 -0.000068
# 9 H 1.430081 2.435744 -0.447449 0.000912 0.002874 0.000153
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 2(-) wall time: 4070.1 date: Tue Jul 4 02:36:54 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4068.0
# Time prior to 1st pass: 4068.1
# Resetting Diis
#
#
# Total DFT energy = -118.516611881738
# One electron energy = -307.829612782480
# Coulomb energy = 132.284602188055
# Exchange-Corr. energy = -18.892458541563
# Nuclear repulsion energy = 75.920857254250
#
# Numeric. integr. density = 24.999992509369
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000118 0.000093 0.000045
# 2 C 0.680945 0.508803 -0.636437 0.000905 0.002681 0.000298
# 3 C 1.824113 -1.157042 1.314756 0.000321 0.000219 -0.000182
# 4 H 0.881196 -2.873810 1.899159 -0.000021 -0.000066 -0.000001
# 5 H 3.709667 -0.822711 2.020453 -0.000264 0.000041 0.000093
# 6 H -2.968049 1.781652 -2.055882 0.000053 0.000005 0.000113
# 7 H -2.900252 1.271063 1.239500 0.000005 -0.000055 -0.000033
# 8 H -2.995103 -1.322202 -0.846708 0.000037 -0.000026 -0.000070
# 9 H 1.430081 2.415744 -0.447449 -0.000882 -0.002875 -0.000323
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 3(+) wall time: 4133.5 date: Tue Jul 4 02:37:57 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4131.4
# Time prior to 1st pass: 4131.4
# Resetting Diis
#
#
# Total DFT energy = -118.516624834388
# One electron energy = -307.797077403115
# Coulomb energy = 132.270265504225
# Exchange-Corr. energy = -18.890930647208
# Nuclear repulsion energy = 75.901117711709
#
# Numeric. integr. density = 24.999992261239
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000123 0.000134 0.000040
# 2 C 0.680945 0.508803 -0.636437 -0.000032 -0.000229 -0.000415
# 3 C 1.824113 -1.157042 1.314756 0.000350 0.000279 -0.000169
# 4 H 0.881196 -2.873810 1.899159 -0.000014 -0.000048 -0.000012
# 5 H 3.709667 -0.822711 2.020453 -0.000261 0.000043 0.000102
# 6 H -2.968049 1.781652 -2.055882 0.000045 0.000006 0.000112
# 7 H -2.900252 1.271063 1.239500 0.000001 -0.000045 -0.000029
# 8 H -2.995103 -1.322202 -0.846708 0.000047 -0.000004 -0.000061
# 9 H 1.430081 2.425744 -0.437449 0.000159 0.000282 0.000460
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 9 xyz: 3(-) wall time: 4196.5 date: Tue Jul 4 02:39:01 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4194.5
# Time prior to 1st pass: 4194.5
# Resetting Diis
#
#
# Total DFT energy = -118.516623197440
# One electron energy = -307.796291931788
# Coulomb energy = 132.269690051178
# Exchange-Corr. energy = -18.891137367557
# Nuclear repulsion energy = 75.901116050728
#
# Numeric. integr. density = 24.999992786310
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000126 0.000106 0.000051
# 2 C 0.680945 0.508803 -0.636437 0.000163 0.000268 0.000514
# 3 C 1.824113 -1.157042 1.314756 0.000165 -0.000229 -0.000138
# 4 H 0.881196 -2.873810 1.899159 0.000024 -0.000108 0.000035
# 5 H 3.709667 -0.822711 2.020453 -0.000266 0.000066 0.000088
# 6 H -2.968049 1.781652 -2.055882 0.000050 0.000013 0.000112
# 7 H -2.900252 1.271063 1.239500 0.000002 -0.000058 -0.000031
# 8 H -2.995103 -1.322202 -0.846708 0.000043 -0.000014 -0.000077
# 9 H 1.430081 2.425744 -0.457449 -0.000086 -0.000193 -0.000617
# 10 H 1.280968 -0.116339 -2.529178 0.000000 0.000000 0.000000
#
# atom: 10 xyz: 1(+) wall time: 4259.7 date: Tue Jul 4 02:40:04 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4257.7
# Time prior to 1st pass: 4257.7
# Resetting Diis
#
#
# Total DFT energy = -118.516623762270
# One electron energy = -307.783930985813
# Coulomb energy = 132.264202037030
# Exchange-Corr. energy = -18.890572641733
# Nuclear repulsion energy = 75.893677828246
#
# Numeric. integr. density = 24.999992363847
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000274 0.000235 0.000362
# 2 C 0.680945 0.508803 -0.636437 -0.000530 0.000217 0.000591
# 3 C 1.824113 -1.157042 1.314756 0.000294 -0.000007 -0.000269
# 4 H 0.881196 -2.873810 1.899159 0.000007 -0.000079 0.000011
# 5 H 3.709667 -0.822711 2.020453 -0.000271 0.000061 0.000104
# 6 H -2.968049 1.781652 -2.055882 0.000065 0.000012 0.000109
# 7 H -2.900252 1.271063 1.239500 -0.000068 -0.000053 -0.000031
# 8 H -2.995103 -1.322202 -0.846708 0.000061 -0.000014 -0.000070
# 9 H 1.430081 2.425744 -0.447449 0.000067 0.000004 -0.000180
# 10 H 1.290968 -0.116339 -2.529178 0.000649 -0.000376 -0.000627
#
# atom: 10 xyz: 1(-) wall time: 4323.1 date: Tue Jul 4 02:41:07 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4321.1
# Time prior to 1st pass: 4321.1
# Resetting Diis
#
#
# Total DFT energy = -118.516622333599
# One electron energy = -307.809485344008
# Coulomb energy = 132.275772135577
# Exchange-Corr. energy = -18.891497057663
# Nuclear repulsion energy = 75.908587932494
#
# Numeric. integr. density = 24.999992675379
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 0.000028 0.000005 -0.000272
# 2 C 0.680945 0.508803 -0.636437 0.000657 -0.000168 -0.000490
# 3 C 1.824113 -1.157042 1.314756 0.000222 0.000057 -0.000038
# 4 H 0.881196 -2.873810 1.899159 0.000003 -0.000077 0.000012
# 5 H 3.709667 -0.822711 2.020453 -0.000256 0.000047 0.000086
# 6 H -2.968049 1.781652 -2.055882 0.000030 0.000007 0.000115
# 7 H -2.900252 1.271063 1.239500 0.000071 -0.000050 -0.000029
# 8 H -2.995103 -1.322202 -0.846708 0.000028 -0.000004 -0.000068
# 9 H 1.430081 2.425744 -0.447449 0.000002 0.000077 0.000020
# 10 H 1.270968 -0.116339 -2.529178 -0.000785 0.000107 0.000663
#
# atom: 10 xyz: 2(+) wall time: 4386.4 date: Tue Jul 4 02:42:10 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4384.3
# Time prior to 1st pass: 4384.3
# Resetting Diis
#
#
# Total DFT energy = -118.516624421024
# One electron energy = -307.803623291758
# Coulomb energy = 132.272913052075
# Exchange-Corr. energy = -18.891461900788
# Nuclear repulsion energy = 75.905547719445
#
# Numeric. integr. density = 24.999992619888
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000124 0.000121 0.000037
# 2 C 0.680945 0.508803 -0.636437 0.000259 -0.000634 -0.000560
# 3 C 1.824113 -1.157042 1.314756 0.000216 0.000076 0.000036
# 4 H 0.881196 -2.873810 1.899159 0.000010 -0.000088 0.000005
# 5 H 3.709667 -0.822711 2.020453 -0.000261 0.000054 0.000094
# 6 H -2.968049 1.781652 -2.055882 0.000048 0.000008 0.000109
# 7 H -2.900252 1.271063 1.239500 0.000005 -0.000041 -0.000024
# 8 H -2.995103 -1.322202 -0.846708 0.000045 -0.000005 -0.000062
# 9 H 1.430081 2.425744 -0.447449 0.000113 -0.000076 -0.000366
# 10 H 1.280968 -0.106339 -2.529178 -0.000312 0.000584 0.000732
#
# atom: 10 xyz: 2(-) wall time: 4449.4 date: Tue Jul 4 02:43:13 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4447.3
# Time prior to 1st pass: 4447.3
# Resetting Diis
#
#
# Total DFT energy = -118.516621679217
# One electron energy = -307.789764125777
# Coulomb energy = 132.267047549056
# Exchange-Corr. energy = -18.890607270701
# Nuclear repulsion energy = 75.896702168205
#
# Numeric. integr. density = 24.999992428047
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000125 0.000119 0.000054
# 2 C 0.680945 0.508803 -0.636437 -0.000122 0.000691 0.000661
# 3 C 1.824113 -1.157042 1.314756 0.000299 -0.000027 -0.000344
# 4 H 0.881196 -2.873810 1.899159 0.000000 -0.000069 0.000019
# 5 H 3.709667 -0.822711 2.020453 -0.000267 0.000055 0.000096
# 6 H -2.968049 1.781652 -2.055882 0.000047 0.000011 0.000115
# 7 H -2.900252 1.271063 1.239500 -0.000002 -0.000062 -0.000035
# 8 H -2.995103 -1.322202 -0.846708 0.000043 -0.000014 -0.000075
# 9 H 1.430081 2.425744 -0.447449 -0.000044 0.000156 0.000203
# 10 H 1.280968 -0.126339 -2.529178 0.000171 -0.000859 -0.000695
#
# atom: 10 xyz: 3(+) wall time: 4512.5 date: Tue Jul 4 02:44:17 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4510.4
# Time prior to 1st pass: 4510.4
# Resetting Diis
#
#
# Total DFT energy = -118.516612577894
# One electron energy = -307.829775939875
# Coulomb energy = 132.284896122489
# Exchange-Corr. energy = -18.892450727268
# Nuclear repulsion energy = 75.920717966761
#
# Numeric. integr. density = 24.999992708173
#
# Total iterative time = 32.2s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000107 0.000109 0.000039
# 2 C 0.680945 0.508803 -0.636437 0.000725 -0.000711 -0.002272
# 3 C 1.824113 -1.157042 1.314756 0.000233 0.000071 -0.000419
# 4 H 0.881196 -2.873810 1.899159 0.000001 -0.000076 0.000006
# 5 H 3.709667 -0.822711 2.020453 -0.000264 0.000061 0.000088
# 6 H -2.968049 1.781652 -2.055882 0.000051 0.000008 0.000117
# 7 H -2.900252 1.271063 1.239500 0.000002 -0.000049 -0.000017
# 8 H -2.995103 -1.322202 -0.846708 0.000045 -0.000006 -0.000067
# 9 H 1.430081 2.425744 -0.447449 0.000044 -0.000001 -0.000127
# 10 H 1.280968 -0.116339 -2.519178 -0.000730 0.000593 0.002652
#
# atom: 10 xyz: 3(-) wall time: 4575.6 date: Tue Jul 4 02:45:20 2017
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 4573.5
# Time prior to 1st pass: 4573.5
# Resetting Diis
#
#
# Total DFT energy = -118.516613477132
# One electron energy = -307.763839203493
# Coulomb energy = 132.255149475658
# Exchange-Corr. energy = -18.889632730906
# Nuclear repulsion energy = 75.881708981609
#
# Numeric. integr. density = 24.999992363976
#
# Total iterative time = 32.3s
#
#
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7539 (Exact = 0.7500)
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C -2.215154 0.566922 -0.571683 -0.000140 0.000131 0.000054
# 2 C 0.680945 0.508803 -0.636437 -0.000560 0.000732 0.002302
# 3 C 1.824113 -1.157042 1.314756 0.000282 -0.000019 0.000107
# 4 H 0.881196 -2.873810 1.899159 0.000009 -0.000082 0.000018
# 5 H 3.709667 -0.822711 2.020453 -0.000263 0.000047 0.000102
# 6 H -2.968049 1.781652 -2.055882 0.000043 0.000011 0.000107
# 7 H -2.900252 1.271063 1.239500 -0.000001 -0.000054 -0.000041
# 8 H -2.995103 -1.322202 -0.846708 0.000042 -0.000014 -0.000070
# 9 H 1.430081 2.425744 -0.447449 0.000024 0.000082 -0.000033
# 10 H 1.280968 -0.116339 -2.539178 0.000563 -0.000835 -0.002545
#
#
# finite difference hessian delta = 1.0000000000000000E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.4543 -0.0008 0.0032 -0.1755 -0.0006 0.0072 -0.0199 0.0058
# 2 -0.0008 0.5635 -0.0033 0.0001 -0.0819 0.0002 0.0213 0.0012
# 3 0.0032 -0.0033 0.5668 0.0053 0.0013 -0.0722 -0.0275 0.0003
# 4 -0.1755 0.0001 0.0053 0.4558 0.0314 -0.0010 -0.1018 0.0240
# 5 -0.0006 -0.0819 0.0013 0.0314 0.5417 0.0080 0.0219 -0.1267
# 6 0.0072 0.0002 -0.0722 -0.0010 0.0080 0.4766 -0.0470 0.0699
# 7 -0.0199 0.0213 -0.0275 -0.1018 0.0219 -0.0470 0.5207 0.1431
# 8 0.0058 0.0012 0.0003 0.0240 -0.1267 0.0699 0.1431 0.4331
# 9 -0.0081 0.0006 -0.0028 -0.0525 0.0752 -0.1290 0.1490 -0.1826
# 10 0.0020 0.0007 0.0009 0.0067 0.0095 -0.0036 -0.1112 -0.1199
# 11 -0.0016 0.0007 -0.0003 -0.0072 -0.0100 0.0021 -0.1217 -0.2422
# 12 0.0007 -0.0005 0.0008 0.0114 0.0182 -0.0005 0.0216 0.0810
# 13 0.0000 0.0017 -0.0026 -0.0045 -0.0028 -0.0004 -0.2946 -0.0566
# 14 0.0012 -0.0014 0.0028 0.0153 0.0049 0.0047 -0.0551 -0.0524
# 15 0.0011 0.0027 -0.0031 -0.0194 -0.0060 -0.0005 -0.1014 0.0013
# 16 -0.0791 0.0534 -0.0650 -0.0118 0.0212 -0.0243 -0.0066 -0.0019
# 17 0.0546 -0.1390 0.1112 -0.0010 -0.0005 -0.0004 0.0006 0.0009
# 18 -0.0664 0.1117 -0.1847 0.0010 -0.0019 0.0011 -0.0003 0.0000
# 19 -0.0724 0.0281 0.0713 -0.0128 0.0125 0.0292 0.0021 -0.0012
# 20 0.0284 -0.0795 -0.0786 0.0001 -0.0005 0.0005 -0.0000 0.0003
# 21 0.0728 -0.0793 -0.2505 0.0013 0.0000 0.0009 -0.0004 0.0005
# 22 -0.0802 -0.0847 -0.0129 -0.0148 -0.0322 -0.0050 0.0017 -0.0012
# 23 -0.0862 -0.2662 -0.0324 -0.0010 0.0016 -0.0000 0.0002 0.0006
# 24 -0.0128 -0.0324 -0.0531 0.0007 0.0017 -0.0006 -0.0003 -0.0009
# 25 -0.0135 -0.0312 -0.0044 -0.0811 -0.0796 -0.0099 0.0060 0.0114
# 26 -0.0005 0.0027 0.0001 -0.0818 -0.2616 -0.0242 -0.0064 -0.0193
# 27 0.0002 0.0014 -0.0006 -0.0098 -0.0248 -0.0464 0.0092 0.0254
# 28 -0.0151 0.0115 0.0317 -0.0594 0.0192 0.0541 0.0036 -0.0032
# 29 0.0001 0.0001 -0.0009 0.0191 -0.0663 -0.0611 -0.0041 0.0052
# 30 0.0017 -0.0011 -0.0008 0.0643 -0.0722 -0.2287 -0.0024 0.0045
#
# 9 10 11 12 13 14 15 16
# 1 -0.0081 0.0020 -0.0016 0.0007 0.0000 0.0012 0.0011 -0.0791
# 2 0.0006 0.0007 0.0007 -0.0005 0.0017 -0.0014 0.0027 0.0534
# 3 -0.0028 0.0009 -0.0003 0.0008 -0.0026 0.0028 -0.0031 -0.0650
# 4 -0.0525 0.0067 -0.0072 0.0114 -0.0045 0.0153 -0.0194 -0.0118
# 5 0.0752 0.0095 -0.0100 0.0182 -0.0028 0.0049 -0.0060 0.0212
# 6 -0.1290 -0.0036 0.0021 -0.0005 -0.0004 0.0047 -0.0005 -0.0243
# 7 0.1490 -0.1112 -0.1217 0.0216 -0.2946 -0.0551 -0.1014 -0.0066
# 8 -0.1826 -0.1199 -0.2422 0.0810 -0.0566 -0.0524 0.0013 -0.0019
# 9 0.2761 0.0238 0.0840 -0.0535 -0.1049 0.0004 -0.0643 0.0007
# 10 0.0238 0.1093 0.1284 -0.0264 -0.0074 -0.0212 0.0076 0.0000
# 11 0.0840 0.1284 0.2536 -0.0903 0.0002 -0.0001 0.0017 0.0001
# 12 -0.0535 -0.0264 -0.0903 0.0505 -0.0048 -0.0082 0.0055 0.0002
# 13 -0.1049 -0.0074 0.0002 -0.0048 0.3072 0.0576 0.1118 -0.0004
# 14 0.0004 -0.0212 -0.0001 -0.0082 0.0576 0.0477 0.0004 0.0012
# 15 -0.0643 0.0076 0.0017 0.0055 0.1118 0.0004 0.0616 -0.0012
# 16 0.0007 0.0000 0.0001 0.0002 -0.0004 0.0012 -0.0012 0.0874
# 17 0.0002 -0.0001 0.0006 -0.0004 -0.0002 -0.0000 -0.0002 -0.0601
# 18 0.0007 -0.0000 -0.0005 0.0000 0.0005 0.0002 0.0006 0.0730
# 19 0.0010 -0.0002 0.0004 -0.0001 0.0002 -0.0000 0.0001 0.0034
# 20 -0.0003 0.0001 -0.0002 -0.0001 -0.0002 -0.0001 0.0000 -0.0074
# 21 0.0010 0.0003 0.0001 -0.0001 -0.0004 -0.0002 -0.0001 0.0067
# 22 0.0012 0.0002 0.0007 -0.0006 0.0004 0.0003 0.0001 0.0041
# 23 0.0001 -0.0005 -0.0000 -0.0003 0.0006 0.0003 0.0001 -0.0061
# 24 0.0003 -0.0001 0.0002 -0.0000 0.0002 0.0002 -0.0001 0.0097
# 25 0.0015 -0.0001 0.0009 -0.0019 0.0005 0.0001 0.0009 0.0013
# 26 0.0027 0.0026 -0.0012 0.0012 0.0001 0.0013 0.0002 -0.0005
# 27 -0.0016 -0.0019 0.0030 -0.0024 0.0002 -0.0012 0.0007 -0.0003
# 28 -0.0115 0.0002 -0.0001 -0.0000 -0.0007 0.0007 0.0009 0.0018
# 29 0.0190 0.0005 -0.0009 -0.0007 0.0003 -0.0000 -0.0001 0.0001
# 30 -0.0263 -0.0004 0.0003 -0.0006 -0.0001 0.0007 -0.0007 0.0004
#
# 17 18 19 20 21 22 23 24
# 1 0.0546 -0.0664 -0.0724 0.0284 0.0728 -0.0802 -0.0862 -0.0128
# 2 -0.1390 0.1117 0.0281 -0.0795 -0.0793 -0.0847 -0.2662 -0.0324
# 3 0.1112 -0.1847 0.0713 -0.0786 -0.2505 -0.0129 -0.0324 -0.0531
# 4 -0.0010 0.0010 -0.0128 0.0001 0.0013 -0.0148 -0.0010 0.0007
# 5 -0.0005 -0.0019 0.0125 -0.0005 0.0000 -0.0322 0.0016 0.0017
# 6 -0.0004 0.0011 0.0292 0.0005 0.0009 -0.0050 -0.0000 -0.0006
# 7 0.0006 -0.0003 0.0021 -0.0000 -0.0004 0.0017 0.0002 -0.0003
# 8 0.0009 0.0000 -0.0012 0.0003 0.0005 -0.0012 0.0006 -0.0009
# 9 0.0002 0.0007 0.0010 -0.0003 0.0010 0.0012 0.0001 0.0003
# 10 -0.0001 -0.0000 -0.0002 0.0001 0.0003 0.0002 -0.0005 -0.0001
# 11 0.0006 -0.0005 0.0004 -0.0002 0.0001 0.0007 -0.0000 0.0002
# 12 -0.0004 0.0000 -0.0001 -0.0001 -0.0001 -0.0006 -0.0003 -0.0000
# 13 -0.0002 0.0005 0.0002 -0.0002 -0.0004 0.0004 0.0006 0.0002
# 14 -0.0000 0.0002 -0.0000 -0.0001 -0.0002 0.0003 0.0003 0.0002
# 15 -0.0002 0.0006 0.0001 0.0000 -0.0001 0.0001 0.0001 -0.0001
# 16 -0.0601 0.0730 0.0034 -0.0074 0.0067 0.0041 -0.0061 0.0097
# 17 0.1477 -0.1238 -0.0053 0.0075 -0.0082 0.0107 -0.0177 0.0221
# 18 -0.1238 0.1980 -0.0099 0.0174 -0.0204 0.0029 -0.0027 0.0038
# 19 -0.0053 -0.0099 0.0815 -0.0313 -0.0807 0.0035 -0.0031 -0.0112
# 20 0.0075 0.0174 -0.0313 0.0811 0.0875 0.0100 -0.0102 -0.0272
# 21 -0.0082 -0.0204 -0.0807 0.0875 0.2713 0.0003 -0.0015 -0.0033
# 22 0.0107 0.0029 0.0035 0.0100 0.0003 0.0903 0.0957 0.0137
# 23 -0.0177 -0.0027 -0.0031 -0.0102 -0.0015 0.0957 0.2895 0.0357
# 24 0.0221 0.0038 -0.0112 -0.0272 -0.0033 0.0137 0.0357 0.0520
# 25 0.0002 -0.0004 0.0015 0.0002 0.0005 -0.0068 0.0006 0.0004
# 26 0.0005 -0.0001 -0.0004 0.0003 0.0004 0.0007 0.0016 0.0001
# 27 -0.0003 -0.0000 -0.0000 0.0006 0.0001 0.0002 0.0005 0.0008
# 28 0.0003 -0.0003 -0.0069 -0.0002 -0.0001 0.0016 -0.0005 -0.0001
# 29 -0.0001 -0.0003 0.0003 0.0010 0.0005 0.0001 0.0005 0.0006
# 30 -0.0001 0.0005 0.0001 0.0003 0.0012 0.0002 0.0004 0.0001
#
# 25 26 27 28 29 30
# 1 -0.0135 -0.0005 0.0002 -0.0151 0.0001 0.0017
# 2 -0.0312 0.0027 0.0014 0.0115 0.0001 -0.0011
# 3 -0.0044 0.0001 -0.0006 0.0317 -0.0009 -0.0008
# 4 -0.0811 -0.0818 -0.0098 -0.0594 0.0191 0.0643
# 5 -0.0796 -0.2616 -0.0248 0.0192 -0.0663 -0.0722
# 6 -0.0099 -0.0242 -0.0464 0.0541 -0.0611 -0.2287
# 7 0.0060 -0.0064 0.0092 0.0036 -0.0041 -0.0024
# 8 0.0114 -0.0193 0.0254 -0.0032 0.0052 0.0045
# 9 0.0015 0.0027 -0.0016 -0.0115 0.0190 -0.0263
# 10 -0.0001 0.0026 -0.0019 0.0002 0.0005 -0.0004
# 11 0.0009 -0.0012 0.0030 -0.0001 -0.0009 0.0003
# 12 -0.0019 0.0012 -0.0024 -0.0000 -0.0007 -0.0006
# 13 0.0005 0.0001 0.0002 -0.0007 0.0003 -0.0001
# 14 0.0001 0.0013 -0.0012 0.0007 -0.0000 0.0007
# 15 0.0009 0.0002 0.0007 0.0009 -0.0001 -0.0007
# 16 0.0013 -0.0005 -0.0003 0.0018 0.0001 0.0004
# 17 0.0002 0.0005 -0.0003 0.0003 -0.0001 -0.0001
# 18 -0.0004 -0.0001 -0.0000 -0.0003 -0.0003 0.0005
# 19 0.0015 -0.0004 -0.0000 -0.0069 0.0003 0.0001
# 20 0.0002 0.0003 0.0006 -0.0002 0.0010 0.0003
# 21 0.0005 0.0004 0.0001 -0.0001 0.0005 0.0012
# 22 -0.0068 0.0007 0.0002 0.0016 0.0001 0.0002
# 23 0.0006 0.0016 0.0005 -0.0005 0.0005 0.0004
# 24 0.0004 0.0001 0.0008 -0.0001 0.0006 0.0001
# 25 0.0890 0.0896 0.0123 0.0033 0.0078 0.0010
# 26 0.0896 0.2875 0.0238 -0.0036 -0.0116 -0.0042
# 27 0.0123 0.0238 0.0538 -0.0100 -0.0285 -0.0047
# 28 0.0033 -0.0036 -0.0100 0.0717 -0.0241 -0.0646
# 29 0.0078 -0.0116 -0.0285 -0.0241 0.0722 0.0714
# 30 0.0010 -0.0042 -0.0047 -0.0646 0.0714 0.2599
#
#
# finite difference derivative dipole; delta = 1.0000000000000000E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = 0.0358 [ 0.1720]
# d_dipole_x/ = 0.0219 [ 0.1051]
# d_dipole_x/ = -0.0154 [ -0.0741]
# d_dipole_x/ = 0.0950 [ 0.4564]
# d_dipole_x/ = -0.0251 [ -0.1205]
# d_dipole_x/ = -0.0413 [ -0.1984]
# d_dipole_x/ = 0.0005 [ 0.0022]
# d_dipole_x/ = 0.1296 [ 0.6227]
# d_dipole_x/ = 0.1620 [ 0.7780]
# d_dipole_x/ = 0.0119 [ 0.0572]
# d_dipole_x/ = -0.0567 [ -0.2721]
# d_dipole_x/ = -0.0418 [ -0.2006]
# d_dipole_x/ = -0.0902 [ -0.4333]
# d_dipole_x/ = -0.0380 [ -0.1824]
# d_dipole_x/ = -0.0962 [ -0.4620]
# d_dipole_x/ = -0.0192 [ -0.0923]
# d_dipole_x/ = 0.0672 [ 0.3230]
# d_dipole_x/ = -0.0823 [ -0.3953]
# d_dipole_x/ = -0.0036 [ -0.0171]
# d_dipole_x/ = 0.0279 [ 0.1341]
# d_dipole_x/ = 0.0880 [ 0.4227]
# d_dipole_x/ = -0.0052 [ -0.0251]
# d_dipole_x/ = -0.0938 [ -0.4505]
# d_dipole_x/ = -0.0046 [ -0.0222]
# d_dipole_x/ = -0.0293 [ -0.1406]
# d_dipole_x/ = -0.0745 [ -0.3579]
# d_dipole_x/ = -0.0211 [ -0.1014]
# d_dipole_x/ = -0.0033 [ -0.0158]
# d_dipole_x/ = 0.0438 [ 0.2104]
# d_dipole_x/ = 0.0487 [ 0.2338]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = -0.0044 [ -0.0213]
# d_dipole_y/ = 0.1126 [ 0.5407]
# d_dipole_y/ = 0.0080 [ 0.0386]
# d_dipole_y/ = -0.0308 [ -0.1479]
# d_dipole_y/ = 0.1210 [ 0.5810]
# d_dipole_y/ = 0.0780 [ 0.3744]
# d_dipole_y/ = 0.1461 [ 0.7018]
# d_dipole_y/ = -0.0280 [ -0.1344]
# d_dipole_y/ = -0.1925 [ -0.9244]
# d_dipole_y/ = -0.0932 [ -0.4475]
# d_dipole_y/ = -0.0458 [ -0.2201]
# d_dipole_y/ = 0.0738 [ 0.3544]
# d_dipole_y/ = -0.0218 [ -0.1045]
# d_dipole_y/ = 0.0491 [ 0.2359]
# d_dipole_y/ = 0.0575 [ 0.2763]
# d_dipole_y/ = 0.0467 [ 0.2242]
# d_dipole_y/ = -0.0127 [ -0.0610]
# d_dipole_y/ = 0.1064 [ 0.5109]
# d_dipole_y/ = 0.0181 [ 0.0868]
# d_dipole_y/ = 0.0410 [ 0.1968]
# d_dipole_y/ = -0.0727 [ -0.3493]
# d_dipole_y/ = -0.0470 [ -0.2257]
# d_dipole_y/ = -0.1354 [ -0.6502]
# d_dipole_y/ = -0.0259 [ -0.1243]
# d_dipole_y/ = -0.0575 [ -0.2760]
# d_dipole_y/ = -0.1481 [ -0.7114]
# d_dipole_y/ = -0.0129 [ -0.0622]
# d_dipole_y/ = 0.0405 [ 0.1948]
# d_dipole_y/ = 0.0381 [ 0.1831]
# d_dipole_y/ = -0.0180 [ -0.0864]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = 0.0125 [ 0.0600]
# d_dipole_z/ = 0.0155 [ 0.0746]
# d_dipole_z/ = 0.1206 [ 0.5791]
# d_dipole_z/ = -0.0125 [ -0.0599]
# d_dipole_z/ = 0.0476 [ 0.2287]
# d_dipole_z/ = 0.0974 [ 0.4680]
# d_dipole_z/ = 0.1274 [ 0.6121]
# d_dipole_z/ = -0.1723 [ -0.8274]
# d_dipole_z/ = -0.1638 [ -0.7869]
# d_dipole_z/ = -0.0183 [ -0.0881]
# d_dipole_z/ = 0.0819 [ 0.3936]
# d_dipole_z/ = 0.0748 [ 0.3594]
# d_dipole_z/ = -0.0900 [ -0.4323]
# d_dipole_z/ = 0.0470 [ 0.2258]
# d_dipole_z/ = 0.0769 [ 0.3695]
# d_dipole_z/ = -0.0532 [ -0.2557]
# d_dipole_z/ = 0.1020 [ 0.4899]
# d_dipole_z/ = -0.0530 [ -0.2543]
# d_dipole_z/ = 0.0330 [ 0.1586]
# d_dipole_z/ = -0.0658 [ -0.3162]
# d_dipole_z/ = -0.1068 [ -0.5130]
# d_dipole_z/ = -0.0042 [ -0.0199]
# d_dipole_z/ = -0.0260 [ -0.1248]
# d_dipole_z/ = 0.0622 [ 0.2988]
# d_dipole_z/ = -0.0294 [ -0.1411]
# d_dipole_z/ = 0.0159 [ 0.0763]
# d_dipole_z/ = 0.0571 [ 0.2745]
# d_dipole_z/ = 0.0356 [ 0.1711]
# d_dipole_z/ = -0.0442 [ -0.2125]
# d_dipole_z/ = -0.1729 [ -0.8303]
#
#
# triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H7-74746.hess
# derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H7-74746.fd_ddipole
#
# Deleting state for dft with suffix hess
# /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H7-74746.movecs
#
#
#
# Vibrational analysis via the FX method
#
# See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
#
# Vib: Default input used
#
# Nuclear Hessian passed symmetry test
#
#
#
# ---------------------------- Atom information ----------------------------
# atom # X Y Z mass
# --------------------------------------------------------------------------
# C 1 -2.2151537D+00 5.6692189D-01 -5.7168257D-01 1.2000000D+01
# C 2 6.8094499D-01 5.0880332D-01 -6.3643739D-01 1.2000000D+01
# C 3 1.8241131D+00 -1.1570423D+00 1.3147561D+00 1.2000000D+01
# H 4 8.8119563D-01 -2.8738102D+00 1.8991588D+00 1.0078250D+00
# H 5 3.7096666D+00 -8.2271119D-01 2.0204530D+00 1.0078250D+00
# H 6 -2.9680491D+00 1.7816518D+00 -2.0558818D+00 1.0078250D+00
# H 7 -2.9002515D+00 1.2710628D+00 1.2394998D+00 1.0078250D+00
# H 8 -2.9951035D+00 -1.3222025D+00 -8.4670751D-01 1.0078250D+00
# H 9 1.4300805D+00 2.4257436D+00 -4.4744933D-01 1.0078250D+00
# H 10 1.2809679D+00 -1.1633868D-01 -2.5291784D+00 1.0078250D+00
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 3.78602D+01
# 2 -6.43740D-02 4.69617D+01
# 3 2.63002D-01 -2.74672D-01 4.72333D+01
# 4 -1.46246D+01 6.48598D-03 4.39550D-01 3.79811D+01
# 5 -5.14172D-02 -6.82770D+00 1.11524D-01 2.61683D+00 4.51430D+01
# 6 5.98566D-01 1.37605D-02 -6.01848D+00 -8.42907D-02 6.64188D-01 3.97126D+01
# 7 -1.66151D+00 1.77148D+00 -2.29218D+00 -8.48110D+00 1.82770D+00 -3.91530D+00 4.33904D+01
# 8 4.83178D-01 1.00702D-01 2.27804D-02 1.99806D+00 -1.05611D+01 5.82155D+00 1.19229D+01 3.60882D+01
# 9 -6.78302D-01 5.20985D-02 -2.30011D-01 -4.37852D+00 6.27004D+00 -1.07521D+01 1.24200D+01 -1.52164D+01 2.30053D+01
# 10 5.64463D-01 2.11906D-01 2.65046D-01 1.93962D+00 2.71772D+00 -1.04141D+00 -3.19676D+01 -3.44792D+01 6.83514D+00 1.08494D+02
# 11 -4.63442D-01 1.99214D-01 -7.95744D-02 -2.07346D+00 -2.87065D+00 6.00116D-01 -3.49974D+01 -6.96566D+01 2.41554D+01 1.27367D+02
# 12 1.91955D-01 -1.46433D-01 2.40752D-01 3.27519D+00 5.23045D+00 -1.34074D-01 6.21179D+00 2.32847D+01 -1.53885D+01 -2.62060D+01
# 13 3.01686D-03 4.77247D-01 -7.61055D-01 -1.28513D+00 -7.95530D-01 -1.02352D-01 -8.47126D+01 -1.62837D+01 -3.01725D+01 -7.37135D+00
# 14 3.50670D-01 -4.15792D-01 7.94535D-01 4.39517D+00 1.40094D+00 1.36137D+00 -1.58335D+01 -1.50812D+01 1.20689D-01 -2.10335D+01
# 15 3.20965D-01 7.80014D-01 -9.01722D-01 -5.58879D+00 -1.72313D+00 -1.37560D-01 -2.91570D+01 3.83619D-01 -1.84805D+01 7.53071D+00
# 16 -2.27409D+01 1.53676D+01 -1.86800D+01 -3.38506D+00 6.09058D+00 -6.99018D+00 -1.90476D+00 -5.48737D-01 1.99383D-01 5.56668D-03
# 17 1.56985D+01 -3.99779D+01 3.19672D+01 -2.76874D-01 -1.41939D-01 -1.17197D-01 1.79906D-01 2.58807D-01 5.06103D-02 -5.44919D-02
# 18 -1.90829D+01 3.21272D+01 -5.30969D+01 2.75116D-01 -5.60622D-01 3.28738D-01 -9.55385D-02 1.43453D-02 2.00781D-01 -3.65529D-02
# 19 -2.08165D+01 8.07546D+00 2.05079D+01 -3.69314D+00 3.60758D+00 8.40490D+00 6.13289D-01 -3.58979D-01 2.83704D-01 -1.61739D-01
# 20 8.16617D+00 -2.28647D+01 -2.26140D+01 3.89982D-02 -1.49395D-01 1.54360D-01 -4.38360D-03 9.97416D-02 -8.91378D-02 1.21423D-01
# 21 2.09226D+01 -2.27929D+01 -7.20409D+01 3.86224D-01 6.19261D-03 2.45448D-01 -1.17383D-01 1.37640D-01 3.00757D-01 2.63540D-01
# 22 -2.30713D+01 -2.43661D+01 -3.70449D+00 -4.24273D+00 -9.25355D+00 -1.43332D+00 4.79521D-01 -3.38170D-01 3.36468D-01 1.64254D-01
# 23 -2.47895D+01 -7.65588D+01 -9.32723D+00 -2.80034D-01 4.71888D-01 -7.49448D-03 5.89466D-02 1.86028D-01 4.03225D-02 -4.65622D-01
# 24 -3.68158D+00 -9.30698D+00 -1.52579D+01 1.89177D-01 4.80892D-01 -1.68356D-01 -8.16807D-02 -2.68286D-01 8.52821D-02 -1.31725D-01
# 25 -3.89527D+00 -8.98550D+00 -1.26938D+00 -2.33179D+01 -2.28859D+01 -2.83546D+00 1.72768D+00 3.27763D+00 4.25108D-01 -1.02387D-01
# 26 -1.39614D-01 7.67635D-01 3.27126D-02 -2.35129D+01 -7.52152D+01 -6.95912D+00 -1.83085D+00 -5.54463D+00 7.66359D-01 2.59213D+00
# 27 4.85933D-02 4.06955D-01 -1.61002D-01 -2.80883D+00 -7.14003D+00 -1.33462D+01 2.65258D+00 7.31473D+00 -4.47173D-01 -1.91770D+00
# 28 -4.33519D+00 3.30556D+00 9.10641D+00 -1.70741D+01 5.52989D+00 1.55429D+01 1.03716D+00 -9.13792D-01 -3.31442D+00 1.55262D-01
# 29 1.72316D-02 3.32598D-02 -2.45297D-01 5.48467D+00 -1.90527D+01 -1.75602D+01 -1.18017D+00 1.48477D+00 5.46208D+00 4.70609D-01
# 30 4.82653D-01 -3.15875D-01 -2.15967D-01 1.84773D+01 -2.07497D+01 -6.57551D+01 -7.01550D-01 1.28368D+00 -7.56510D+00 -3.90961D-01
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 2.51679D+02
# 12 -8.96392D+01 5.01210D+01
# 13 1.94402D-01 -4.79196D+00 3.04833D+02
# 14 -1.03795D-01 -8.10754D+00 5.71570D+01 4.72806D+01
# 15 1.72581D+00 5.50059D+00 1.10902D+02 3.88758D-01 6.11168D+01
# 16 6.34100D-02 1.96094D-01 -4.26003D-01 1.18939D+00 -1.14183D+00 8.67690D+01
# 17 5.53183D-01 -3.59413D-01 -2.40789D-01 -1.18018D-02 -2.16933D-01 -5.96592D+01 1.46535D+02
# 18 -5.15285D-01 1.22413D-02 4.88930D-01 2.16847D-01 5.81321D-01 7.24677D+01 -1.22812D+02 1.96473D+02
# 19 3.58111D-01 -6.63611D-02 2.08305D-01 -4.66466D-02 5.49909D-02 3.42067D+00 -5.26334D+00 -9.79125D+00 8.08236D+01
# 20 -2.12992D-01 -1.24362D-01 -1.55141D-01 -8.13075D-02 3.08493D-02 -7.31891D+00 7.46821D+00 1.73054D+01 -3.10403D+01 8.04352D+01
# 21 6.57771D-02 -1.16267D-01 -4.03933D-01 -2.08170D-01 -1.02970D-01 6.65867D+00 -8.17220D+00 -2.02602D+01 -8.00384D+01 8.68481D+01
# 22 7.09481D-01 -5.82586D-01 4.31637D-01 3.15333D-01 1.02039D-01 4.03730D+00 1.06422D+01 2.85346D+00 3.46229D+00 9.88718D+00
# 23 -1.27317D-03 -3.41502D-01 5.57574D-01 3.01967D-01 7.78389D-02 -6.05806D+00 -1.75959D+01 -2.63832D+00 -3.03975D+00 -1.01427D+01
# 24 2.03413D-01 -2.48866D-02 1.61294D-01 1.54188D-01 -8.66885D-02 9.62146D+00 2.19544D+01 3.77936D+00 -1.11087D+01 -2.70182D+01
# 25 8.70287D-01 -1.87235D+00 4.65589D-01 1.38389D-01 9.37626D-01 1.27244D+00 2.45565D-01 -3.52578D-01 1.51467D+00 1.92548D-01
# 26 -1.21823D+00 1.19810D+00 7.80314D-02 1.27544D+00 2.13852D-01 -4.96196D-01 4.48332D-01 -1.47925D-01 -3.73073D-01 3.11155D-01
# 27 3.00309D+00 -2.35024D+00 2.31522D-01 -1.14861D+00 7.14159D-01 -2.79643D-01 -3.22049D-01 -1.58601D-02 -2.78350D-02 6.33439D-01
# 28 -9.65692D-02 -4.93187D-02 -7.37957D-01 6.60281D-01 8.67515D-01 1.76400D+00 2.55190D-01 -2.95583D-01 -6.88106D+00 -1.56219D-01
# 29 -9.14349D-01 -6.93693D-01 2.75999D-01 -2.22659D-02 -9.05630D-02 7.62289D-02 -1.31353D-01 -2.96558D-01 3.21057D-01 1.01164D+00
# 30 3.10058D-01 -6.07970D-01 -7.70121D-02 7.01376D-01 -6.59571D-01 3.95977D-01 -1.40875D-01 5.08758D-01 1.18943D-01 2.51126D-01
#
#
# 21 22 23 24 25 26 27 28 29 30
# ----- ----- ----- ----- -----
# 21 2.69230D+02
# 22 2.90128D-01 8.96186D+01
# 23 -1.52479D+00 9.49153D+01 2.87244D+02
# 24 -3.25245D+00 1.35924D+01 3.54032D+01 5.15610D+01
# 25 4.74634D-01 -6.73323D+00 6.41514D-01 3.76856D-01 8.82697D+01
# 26 3.70715D-01 7.16757D-01 1.55671D+00 9.53668D-02 8.89366D+01 2.85243D+02
# 27 1.24805D-01 2.06471D-01 4.75135D-01 7.98115D-01 1.21662D+01 2.36076D+01 5.34286D+01
# 28 -1.01606D-01 1.63080D+00 -4.75078D-01 -9.74931D-02 3.25445D+00 -3.59148D+00 -9.94293D+00 7.11112D+01
# 29 5.19029D-01 1.12878D-01 4.57979D-01 6.27116D-01 7.78833D+00 -1.15055D+01 -2.82564D+01 -2.39443D+01 7.16095D+01
# 30 1.18428D+00 1.59253D-01 4.29210D-01 1.28254D-01 9.64029D-01 -4.14352D+00 -4.66281D+00 -6.40863D+01 7.08181D+01 2.57855D+02
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -31.13 -14.15 23.93 40.73 46.59 79.64
#
# 1 0.04984 0.03648 -0.09682 -0.10874 -0.02926 0.00450
# 2 0.20658 -0.04622 -0.04132 0.05544 0.03171 0.02667
# 3 -0.05549 -0.16515 -0.11719 0.07879 -0.01157 0.00942
# 4 0.04903 0.03731 -0.09323 -0.11227 -0.02903 0.00131
# 5 0.06652 -0.05985 0.03017 -0.03322 0.10562 -0.12279
# 6 -0.00082 -0.12293 0.01720 -0.05214 -0.09209 -0.07738
# 7 -0.06753 0.00249 -0.14165 -0.08177 0.06970 -0.01422
# 8 -0.00088 -0.07037 0.06249 -0.08186 0.17249 0.05822
# 9 0.00978 -0.11174 0.07314 -0.11135 -0.09284 0.08670
# 10 -0.14807 -0.01690 -0.15308 -0.08870 0.13524 -0.00525
# 11 0.02676 -0.06397 0.06933 -0.08163 0.15454 0.09414
# 12 -0.03970 -0.12515 0.07458 -0.12134 -0.03903 0.20830
# 13 -0.07434 -0.00093 -0.15638 -0.06813 0.07678 -0.02267
# 14 -0.08195 -0.08840 0.07234 -0.10812 0.24181 0.12446
# 15 0.06495 -0.09479 0.10855 -0.13525 -0.14487 0.07748
# 16 0.13769 0.06399 -0.05892 -0.13842 -0.10195 0.01696
# 17 0.25047 -0.04510 -0.06551 0.08845 -0.01445 -0.12812
# 18 -0.06438 -0.17826 -0.15597 0.12080 -0.01256 -0.12381
# 19 0.04994 0.01257 -0.19882 -0.00479 0.00368 0.09797
# 20 0.23261 -0.04065 -0.05260 0.06371 0.04675 0.29418
# 21 -0.06541 -0.17633 -0.15109 0.11478 -0.00495 -0.05961
# 22 -0.03763 0.03225 -0.03684 -0.17873 0.01215 -0.09697
# 23 0.24605 -0.04321 -0.06178 0.08086 0.00652 0.02939
# 24 -0.07885 -0.17434 -0.14695 0.10163 0.04434 0.27845
# 25 0.13683 0.04397 -0.14817 -0.04513 -0.07394 0.09969
# 26 0.02939 -0.06379 0.04927 -0.05814 0.12871 -0.13671
# 27 0.02502 -0.10850 0.04651 -0.07197 -0.14949 -0.33885
# 28 0.05379 0.06128 0.01175 -0.21826 -0.06694 -0.09616
# 29 0.04867 -0.05821 0.04106 -0.04093 0.08571 -0.39046
# 30 0.00658 -0.11597 0.04680 -0.08294 -0.09748 -0.01995
#
# 7 8 9 10 11 12
#
# Frequency 251.44 277.12 379.06 545.24 760.69 883.33
#
# 1 0.00106 -0.00426 -0.07815 -0.01903 -0.02792 -0.14329
# 2 0.00607 0.00757 0.06230 0.01034 0.01592 0.00229
# 3 -0.00073 0.00429 -0.06803 -0.00491 0.01571 -0.02891
# 4 -0.00258 0.00488 -0.06525 -0.00866 0.01313 0.08455
# 5 -0.05115 -0.02149 -0.06008 -0.01257 0.06710 0.03281
# 6 -0.04089 -0.02111 0.08545 0.00284 0.06288 -0.06485
# 7 0.00264 -0.00163 0.12174 0.07047 0.04466 0.09209
# 8 0.03969 0.00915 -0.02130 -0.07109 -0.02365 -0.02646
# 9 0.03473 0.01069 0.02089 -0.08158 -0.03258 0.07489
# 10 -0.08369 0.29590 0.34824 -0.18635 -0.16594 -0.14232
# 11 0.17003 -0.30792 -0.14083 0.28109 0.08154 0.02915
# 12 0.27736 -0.43641 0.03450 0.52117 -0.06293 -0.12310
# 13 0.07505 -0.26567 0.19280 -0.19718 -0.01064 0.08354
# 14 -0.02514 0.40889 0.08274 0.33494 -0.13548 -0.33785
# 15 -0.12725 0.52389 -0.21313 0.43094 0.15935 0.25559
# 16 0.02230 0.00848 0.14202 0.02594 0.02181 -0.27961
# 17 0.40891 0.14325 0.11187 0.00912 -0.10504 0.03940
# 18 0.31822 0.10771 -0.14032 -0.02985 -0.10883 0.06868
# 19 0.04257 0.02235 -0.18742 -0.02711 -0.38206 0.04402
# 20 -0.43174 -0.13311 0.13130 0.05468 -0.11111 0.01709
# 21 0.18568 0.06832 -0.13584 -0.02448 -0.07143 0.03852
# 22 -0.06062 -0.03388 -0.19663 -0.05852 0.26655 -0.22424
# 23 0.10074 0.04203 0.12140 0.02534 -0.08440 0.02213
# 24 -0.47467 -0.14671 -0.13594 0.00618 -0.14572 0.07045
# 25 0.03114 0.01667 -0.06390 -0.04061 0.26108 -0.05072
# 26 -0.05366 -0.02844 -0.05848 -0.01102 0.00584 0.08331
# 27 -0.13243 -0.06083 0.07144 0.14146 -0.38807 -0.05406
# 28 -0.03252 -0.04073 -0.05297 -0.01292 -0.33973 0.17955
# 29 -0.13573 -0.07996 -0.04291 0.16718 -0.34984 0.04071
# 30 -0.02175 -0.01510 0.08050 -0.05316 0.08014 -0.02698
#
# 13 14 15 16 17 18
#
# Frequency 926.62 1059.63 1079.38 1180.73 1276.00 1366.65
#
# 1 -0.03581 -0.05518 0.08179 -0.02034 0.00272 0.00005
# 2 0.06961 0.00369 0.02133 -0.08415 0.05605 -0.04317
# 3 -0.03427 0.08847 0.00764 0.03023 0.07814 0.02507
# 4 0.01848 0.09516 -0.11401 0.05977 -0.01950 -0.12508
# 5 0.03120 -0.05789 0.04290 0.13058 -0.01454 0.05691
# 6 -0.03904 -0.07149 -0.09921 -0.03449 -0.05666 -0.06362
# 7 -0.02497 -0.02917 0.05030 -0.05062 -0.00038 0.03267
# 8 -0.06575 0.04194 -0.06135 -0.08117 -0.02466 0.01709
# 9 0.04443 0.02235 0.10669 0.02218 -0.01306 0.00434
# 10 0.28557 0.03194 0.06101 0.22981 0.00970 0.02300
# 11 -0.15812 -0.00691 -0.09381 -0.15228 -0.01756 0.01200
# 12 0.27143 -0.02045 0.06203 0.25986 0.02622 -0.00587
# 13 0.01253 0.00940 0.06615 -0.02276 -0.01256 0.01991
# 14 0.22820 -0.00312 -0.19075 0.17928 0.04018 -0.16117
# 15 -0.17959 -0.05083 0.14570 -0.15750 -0.01057 0.13917
# 16 -0.47220 0.23405 0.09547 0.25677 0.06057 0.17161
# 17 -0.12322 -0.07954 -0.03423 0.09512 -0.11569 0.03168
# 18 0.03355 -0.13251 -0.04824 0.02621 -0.09543 -0.00235
# 19 -0.01164 -0.45716 -0.01590 -0.01927 -0.30872 0.04925
# 20 -0.16999 0.02471 -0.00778 0.16432 -0.03928 0.11458
# 21 0.06778 -0.07925 -0.02082 -0.06438 -0.00610 -0.02246
# 22 0.35120 0.02546 0.17595 -0.32574 0.19592 -0.03678
# 23 -0.11089 0.00382 -0.00986 0.06305 0.00338 -0.00668
# 24 0.07457 -0.16442 -0.05524 -0.05946 -0.13156 -0.08351
# 25 0.30033 0.16713 -0.27447 0.02275 -0.37024 0.57664
# 26 -0.09357 -0.11208 0.10125 0.16194 0.12749 -0.24636
# 27 0.09709 0.24689 -0.06336 -0.24100 -0.09827 0.25000
# 28 0.03587 -0.13784 -0.32188 -0.01059 0.63016 0.29648
# 29 0.01170 0.31770 0.20426 -0.10179 -0.19884 -0.10774
# 30 -0.02178 -0.26308 -0.20342 0.02233 0.21482 0.12864
#
# 19 20 21 22 23 24
#
# Frequency 1413.77 1471.56 1475.16 1503.33 1509.75 2923.58
#
# 1 0.12448 0.02026 -0.00225 0.00186 0.00015 -0.00033
# 2 -0.00893 0.00801 0.00381 0.03635 -0.03234 -0.00140
# 3 -0.00003 -0.01228 -0.00398 0.03359 0.03559 -0.00371
# 4 -0.02089 0.01817 -0.04011 0.00153 0.00467 -0.02361
# 5 0.00534 -0.01033 -0.03392 0.01205 -0.02602 0.02297
# 6 -0.00525 0.01398 0.04784 0.01389 0.02961 0.06734
# 7 0.01123 -0.04634 -0.00711 -0.00442 -0.00922 0.00088
# 8 -0.00692 0.06366 -0.00229 0.00346 0.01298 -0.00101
# 9 0.01203 -0.07352 0.00215 -0.00532 -0.01421 0.00195
# 10 -0.09011 0.51301 0.04610 0.04222 0.08052 -0.00313
# 11 0.02565 -0.11141 -0.02581 -0.00926 -0.01616 -0.00572
# 12 -0.07118 0.34765 0.01883 0.03139 0.04512 0.00452
# 13 0.01085 -0.07334 -0.01221 -0.00505 -0.01598 0.00608
# 14 0.07471 -0.52674 -0.02704 -0.03762 -0.08208 0.00017
# 15 -0.03546 0.30929 0.02319 0.02004 0.04905 0.00616
# 16 -0.45652 -0.04978 0.07168 -0.04255 -0.34159 0.00494
# 17 -0.12297 0.02243 0.02407 -0.54564 -0.05286 -0.01323
# 18 0.17753 0.03689 -0.01491 -0.42220 0.16413 0.01337
# 19 -0.45750 -0.12428 -0.03665 0.31890 0.15716 -0.01390
# 20 -0.04012 -0.09685 -0.10329 -0.23958 0.58662 0.01462
# 21 -0.18937 -0.02058 0.02730 0.23882 -0.15781 0.03795
# 22 -0.46881 -0.07005 -0.01810 -0.30575 0.18835 0.00711
# 23 0.21518 0.02390 -0.00897 0.19912 -0.00742 0.01985
# 24 0.01650 0.12859 0.11692 -0.35008 -0.56472 0.00064
# 25 0.07899 -0.07850 0.24305 0.04324 -0.02389 0.00386
# 26 -0.03611 0.02163 -0.05099 0.00154 0.00192 0.03848
# 27 0.01394 0.03323 -0.63591 -0.02043 -0.12152 0.02716
# 28 0.01616 -0.02472 0.29389 -0.03804 0.00453 0.26929
# 29 0.01059 -0.06225 0.57832 0.01478 0.10930 -0.29883
# 30 0.00539 0.01783 -0.08235 0.00103 -0.02112 -0.87075
#
# 25 26 27 28 29 30
#
# Frequency 3022.65 3034.30 3086.92 3092.12 3135.99 3231.66
#
# 1 0.00662 0.04728 0.00232 0.00256 -0.00098 -0.00021
# 2 0.01393 0.00428 -0.08651 -0.00707 0.00250 -0.00056
# 3 0.00203 -0.00176 -0.00694 0.08781 -0.00329 -0.00008
# 4 -0.02693 0.00380 -0.00383 -0.00085 0.00180 -0.00153
# 5 -0.07127 0.01022 -0.01236 0.00211 -0.00017 -0.00341
# 6 -0.00884 0.00162 -0.00286 0.00425 0.00172 -0.00005
# 7 0.00250 -0.00225 0.00048 -0.00077 -0.01969 -0.07886
# 8 0.00220 0.00066 0.00226 0.00165 0.04358 -0.05172
# 9 -0.00063 -0.00144 -0.00105 -0.00164 -0.03751 -0.00682
# 10 -0.01310 -0.00320 -0.01524 -0.01406 -0.35477 0.27232
# 11 -0.03008 -0.00739 -0.02500 -0.02236 -0.62048 0.50444
# 12 0.00708 0.00351 0.00665 0.00815 0.20950 -0.17582
# 13 -0.01486 0.02728 0.00832 0.02222 0.57614 0.66837
# 14 -0.00242 0.00346 0.00220 0.00454 0.11595 0.11771
# 15 -0.00161 0.01039 0.00265 0.00754 0.21139 0.25289
# 16 -0.00600 -0.17848 -0.17138 -0.23200 0.01636 0.00114
# 17 0.01118 0.31402 0.26684 0.38970 -0.03151 -0.00146
# 18 -0.00672 -0.38255 -0.35313 -0.45829 0.03871 0.00250
# 19 -0.00246 -0.16779 -0.12266 0.22574 -0.00105 0.00148
# 20 0.00727 0.19179 0.11120 -0.24516 0.00082 -0.00181
# 21 0.00681 0.48709 0.33765 -0.60397 -0.00147 -0.00363
# 22 -0.07193 -0.21434 0.26866 -0.02281 -0.00203 0.00677
# 23 -0.18458 -0.55914 0.65554 -0.05987 0.00135 0.01199
# 24 -0.02734 -0.08268 0.09751 0.01222 -0.00097 0.00239
# 25 0.33418 -0.04707 0.05354 -0.00575 -0.00580 0.01193
# 26 0.86970 -0.12663 0.13210 -0.01348 -0.01515 0.03404
# 27 0.09367 -0.01441 0.01448 -0.00190 -0.00366 0.00193
# 28 -0.01390 0.00261 -0.00945 0.01475 -0.00214 -0.00132
# 29 -0.01430 0.00261 0.00689 -0.01373 0.00302 -0.00037
# 30 0.01669 -0.00190 0.02354 -0.04037 0.00985 0.00177
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -31.127 || 0.032 0.009 -0.002
# 2 -14.150 || -0.013 -0.001 0.003
# 3 23.926 || 0.024 -0.008 -0.019
# 4 40.729 || 0.014 -0.016 -0.025
# 5 46.586 || -0.025 -0.020 0.006
# 6 79.642 || -0.007 0.069 0.038
# 7 251.444 || 0.024 0.015 -0.005
# 8 277.117 || 0.003 0.017 0.071
# 9 379.063 || 0.042 -0.041 -0.193
# 10 545.243 || -0.461 0.606 0.843
# 11 760.691 || -0.168 -0.069 -0.068
# 12 883.334 || -0.011 -0.026 0.049
# 13 926.616 || 0.065 -0.173 0.062
# 14 1059.630 || 0.103 -0.083 -0.103
# 15 1079.379 || -0.021 -0.060 0.003
# 16 1180.735 || -0.057 0.018 -0.078
# 17 1275.997 || -0.014 0.033 -0.055
# 18 1366.653 || -0.097 0.126 -0.121
# 19 1413.771 || -0.211 -0.004 0.023
# 20 1471.564 || -0.074 -0.132 0.126
# 21 1475.164 || 0.136 0.141 -0.159
# 22 1503.325 || -0.022 -0.303 -0.256
# 23 1509.754 || -0.007 0.226 -0.236
# 24 2923.578 || 0.320 -0.071 -0.838
# 25 3022.652 || -0.255 -0.606 0.032
# 26 3034.296 || 0.808 0.138 -0.001
# 27 3086.919 || 0.040 -0.992 -0.061
# 28 3092.119 || -0.038 0.052 -0.882
# 29 3135.986 || -0.282 0.449 -0.342
# 30 3231.658 || -0.575 -0.347 -0.059
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -31.127 || 0.000048 0.001 0.046 0.051
# 2 -14.150 || 0.000008 0.000 0.008 0.008
# 3 23.926 || 0.000042 0.001 0.041 0.045
# 4 40.729 || 0.000047 0.001 0.046 0.050
# 5 46.586 || 0.000045 0.001 0.044 0.048
# 6 79.642 || 0.000272 0.006 0.266 0.292
# 7 251.444 || 0.000037 0.001 0.036 0.039
# 8 277.117 || 0.000235 0.005 0.229 0.252
# 9 379.063 || 0.001756 0.041 1.711 1.880
# 10 545.243 || 0.055915 1.290 54.509 59.888
# 11 760.691 || 0.001626 0.038 1.585 1.741
# 12 883.334 || 0.000139 0.003 0.135 0.149
# 13 926.616 || 0.001645 0.038 1.604 1.762
# 14 1059.630 || 0.001221 0.028 1.191 1.308
# 15 1079.379 || 0.000176 0.004 0.171 0.188
# 16 1180.735 || 0.000421 0.010 0.411 0.451
# 17 1275.997 || 0.000186 0.004 0.181 0.199
# 18 1366.653 || 0.001734 0.040 1.690 1.857
# 19 1413.771 || 0.001948 0.045 1.899 2.087
# 20 1471.564 || 0.001677 0.039 1.635 1.796
# 21 1475.164 || 0.002760 0.064 2.691 2.956
# 22 1503.325 || 0.006825 0.157 6.653 7.310
# 23 1509.754 || 0.004642 0.107 4.525 4.972
# 24 2923.578 || 0.035058 0.809 34.176 37.548
# 25 3022.652 || 0.018801 0.434 18.328 20.137
# 26 3034.296 || 0.029137 0.672 28.405 31.207
# 27 3086.919 || 0.042870 0.989 41.792 45.916
# 28 3092.119 || 0.033879 0.782 33.027 36.285
# 29 3135.986 || 0.017261 0.398 16.827 18.487
# 30 3231.658 || 0.019691 0.454 19.196 21.090
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:3.0531D-33
# (should be close to zero!)
#
# --------------------------------------------------------
# MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
# --------------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9 10
# ----- ----- ----- ----- -----
# 1 3.78534D+01
# 2 -6.62201D-02 4.69627D+01
# 3 2.67688D-01 -2.77967D-01 4.72407D+01
# 4 -1.46356D+01 1.84228D-02 4.35577D-01 3.79657D+01
# 5 -5.78753D-02 -6.83324D+00 1.09959D-01 2.62217D+00 4.51226D+01
# 6 6.10860D-01 1.36231D-02 -6.02987D+00 -8.67410D-02 6.64170D-01 3.96977D+01
# 7 -1.66424D+00 1.77471D+00 -2.29486D+00 -8.48527D+00 1.82025D+00 -3.91615D+00 4.33876D+01
# 8 4.77287D-01 9.64575D-02 2.51028D-02 1.99891D+00 -1.05672D+01 5.83621D+00 1.19202D+01 3.60761D+01
# 9 -6.72921D-01 5.77755D-02 -2.39207D-01 -4.39397D+00 6.28613D+00 -1.07531D+01 1.24162D+01 -1.52083D+01 2.29953D+01
# 10 5.67067D-01 2.13651D-01 2.74331D-01 1.93681D+00 2.66325D+00 -1.04540D+00 -3.19710D+01 -3.44901D+01 6.83864D+00 1.08476D+02
# 11 -4.76336D-01 1.93901D-01 -1.09426D-01 -2.06439D+00 -2.85110D+00 6.50018D-01 -3.49983D+01 -6.96947D+01 2.41555D+01 1.27408D+02
# 12 1.99175D-01 -1.60507D-01 2.31787D-01 3.20546D+00 5.32387D+00 -6.94081D-02 6.20871D+00 2.33008D+01 -1.54108D+01 -2.60079D+01
# 13 -3.30134D-02 4.38704D-01 -7.38476D-01 -1.31922D+00 -8.28629D-01 -7.19492D-02 -8.47277D+01 -1.62912D+01 -3.01539D+01 -7.30971D+00
# 14 3.26433D-01 -4.09900D-01 8.03122D-01 4.38338D+00 1.39430D+00 1.39584D+00 -1.58383D+01 -1.51068D+01 1.17767D-01 -2.10528D+01
# 15 3.25834D-01 7.88030D-01 -8.87664D-01 -5.66824D+00 -1.70407D+00 -1.27129D-01 -2.91702D+01 3.84136D-01 -1.85036D+01 7.49331D+00
# 16 -2.27518D+01 1.53705D+01 -1.86869D+01 -3.41783D+00 6.09188D+00 -6.95695D+00 -1.89057D+00 -5.48661D-01 2.04479D-01 1.09043D-01
# 17 1.57011D+01 -3.99669D+01 3.19701D+01 -2.13634D-01 -1.71773D-01 -1.43845D-01 2.04656D-01 2.56592D-01 6.75128D-02 -3.47603D-02
# 18 -1.90675D+01 3.21141D+01 -5.30667D+01 2.75551D-01 -5.89944D-01 2.71593D-01 -1.18619D-01 3.04971D-02 1.89180D-01 -9.72521D-02
# 19 -2.08264D+01 8.07716D+00 2.05245D+01 -3.70253D+00 3.59503D+00 8.42408D+00 6.26507D-01 -3.63197D-01 2.84860D-01 -3.55352D-02
# 20 8.16075D+00 -2.28466D+01 -2.26296D+01 6.90197D-02 -1.20337D-01 1.92994D-01 1.68410D-02 8.89103D-02 -7.29999D-02 2.36398D-01
# 21 2.09333D+01 -2.27948D+01 -7.20287D+01 3.77811D-01 -1.44543D-03 1.90648D-01 -1.47662D-01 1.59275D-01 2.78348D-01 1.93369D-01
# 22 -2.30834D+01 -2.43765D+01 -3.70766D+00 -4.27551D+00 -9.27794D+00 -1.41521D+00 4.82257D-01 -3.41413D-01 3.36385D-01 2.11956D-01
# 23 -2.47907D+01 -7.65582D+01 -9.32694D+00 -2.29469D-01 4.60485D-01 -2.67249D-03 8.54170D-02 1.82821D-01 6.71767D-02 -3.82364D-01
# 24 -3.67249D+00 -9.31150D+00 -1.52444D+01 1.59897D-01 5.10542D-01 -1.69396D-01 -1.01972D-01 -2.61612D-01 6.09277D-02 -7.40889D-02
# 25 -3.90415D+00 -8.98913D+00 -1.26842D+00 -2.33354D+01 -2.28900D+01 -2.80615D+00 1.74548D+00 3.27219D+00 4.30454D-01 4.06980D-02
# 26 -1.48268D-01 7.60765D-01 2.61427D-02 -2.34839D+01 -7.52533D+01 -6.96354D+00 -1.83057D+00 -5.55667D+00 7.85863D-01 2.53461D+00
# 27 7.16400D-02 3.97245D-01 -1.55530D-01 -2.82745D+00 -7.16707D+00 -1.34019D+01 2.63732D+00 7.33579D+00 -4.58834D-01 -2.02135D+00
# 28 -4.34162D+00 3.30662D+00 9.09465D+00 -1.71104D+01 5.51693D+00 1.55762D+01 1.04265D+00 -9.14361D-01 -3.30048D+00 1.87511D-01
# 29 8.24620D-03 2.21517D-02 -2.40233D-01 5.52974D+00 -1.91172D+01 -1.76062D+01 -1.17693D+00 1.47526D+00 5.46706D+00 3.76337D-01
# 30 5.00548D-01 -3.19723D-01 -2.26788D-01 1.84352D+01 -2.07342D+01 -6.57646D+01 -7.19246D-01 1.30426D+00 -7.57301D+00 -4.22956D-01
#
#
# 11 12 13 14 15 16 17 18 19 20
# ----- ----- ----- ----- -----
# 11 2.51473D+02
# 12 -8.98586D+01 4.98670D+01
# 13 1.19408D-01 -4.74927D+00 3.04717D+02
# 14 -1.52640D-01 -8.03694D+00 5.72579D+01 4.72330D+01
# 15 1.73192D+00 5.59839D+00 1.11028D+02 1.84399D-01 6.08786D+01
# 16 9.93040D-02 1.49662D-01 -5.17215D-01 1.15956D+00 -1.22077D+00 8.67449D+01
# 17 6.19268D-01 -3.83464D-01 -3.41776D-01 3.19521D-02 -2.27429D-01 -5.96501D+01 1.46624D+02
# 18 -5.50151D-01 1.05588D-01 5.16507D-01 2.82210D-01 7.33495D-01 7.24606D+01 -1.22802D+02 1.96548D+02
# 19 3.16337D-01 -1.33714D-01 1.20894D-01 4.82509D-03 8.98218D-02 3.41069D+00 -5.23290D+00 -9.77054D+00 8.08798D+01
# 20 -3.11900D-01 -3.21543D-01 -3.06864D-01 -8.95827D-03 1.03574D-01 -7.30382D+00 7.54005D+00 1.72667D+01 -3.10051D+01 8.05392D+01
# 21 2.14492D-02 -1.13279D-01 -4.13807D-01 -1.20322D-01 4.15804D-02 6.64964D+00 -8.11545D+00 -2.02371D+01 -8.00464D+01 8.68270D+01
# 22 7.60111D-01 -5.04365D-01 4.42218D-01 2.89970D-01 -1.35449D-02 4.03547D+00 1.06199D+01 2.83389D+00 3.46179D+00 9.86073D+00
# 23 1.82239D-03 -3.94378D-01 4.39330D-01 3.88238D-01 1.40447D-01 -6.05863D+00 -1.75719D+01 -2.63844D+00 -3.02550D+00 -1.01060D+01
# 24 1.20701D-04 -1.48275D-01 1.63366D-01 2.39694D-01 9.47966D-02 9.61196D+00 2.19674D+01 3.82610D+00 -1.10667D+01 -2.70367D+01
# 25 8.34835D-01 -1.97460D+00 3.41636D-01 1.52150D-01 9.53671D-01 1.25539D+00 2.41252D-01 -3.59259D-01 1.53012D+00 1.91274D-01
# 26 -1.16923D+00 1.33331D+00 8.44102D-02 1.28197D+00 1.49445D-01 -4.73425D-01 4.53803D-01 -1.80172D-01 -3.72666D-01 3.36064D-01
# 27 3.11409D+00 -2.17207D+00 3.24837D-01 -1.22410D+00 6.49480D-01 -2.77642D-01 -3.19549D-01 4.54441D-02 -5.37243D-02 5.76819D-01
# 28 -4.76894D-03 4.81762D-02 -7.65362D-01 5.88706D-01 7.59462D-01 1.78694D+00 2.50622D-01 -3.30571D-01 -6.88946D+00 -1.28547D-01
# 29 -8.01369D-01 -5.57510D-01 3.08001D-01 -4.22874D-02 -2.46947D-01 6.15866D-02 -7.90347D-02 -2.61632D-01 2.91891D-01 9.55105D-01
# 30 3.24286D-01 -5.20708D-01 -2.33156D-02 6.80879D-01 -6.45667D-01 4.08243D-01 -1.73181D-01 5.02248D-01 1.07630D-01 2.56445D-01
#
#
# 21 22 23 24 25 26 27 28 29 30
# ----- ----- ----- ----- -----
# 21 2.69193D+02
# 22 2.64730D-01 8.96619D+01
# 23 -1.48707D+00 9.49105D+01 2.87217D+02
# 24 -3.28965D+00 1.35733D+01 3.54224D+01 5.15694D+01
# 25 4.50656D-01 -6.73181D+00 6.13005D-01 3.75553D-01 8.82585D+01
# 26 3.83927D-01 7.32772D-01 1.56637D+00 9.15249D-02 8.89351D+01 2.85237D+02
# 27 1.77181D-01 2.08312D-01 4.77718D-01 7.96108D-01 1.21589D+01 2.35972D+01 5.35278D+01
# 28 -1.25301D-01 1.65984D+00 -4.55867D-01 -1.10878D-01 3.27603D+00 -3.57851D+00 -9.93044D+00 7.11697D+01
# 29 6.02274D-01 1.32950D-01 4.58242D-01 5.87025D-01 7.74414D+00 -1.14860D+01 -2.81751D+01 -2.39633D+01 7.17946D+01
# 30 1.15415D+00 1.54040D-01 4.40501D-01 1.28495D-01 9.69584D-01 -4.14856D+00 -4.65914D+00 -6.40517D+01 7.07684D+01 2.57884D+02
#
# center of mass
# --------------
# x = 0.04424923 y = -0.01462608 z = 0.01286485
#
# moments of inertia (a.u.)
# ------------------
# 95.004633340366 43.546918371488 -49.163462089644
# 43.546918371488 199.501343790766 34.970260849488
# -49.163462089644 34.970260849488 193.612448828056
#
# Rotational Constants
# --------------------
# A= 1.101887 cm-1 ( 1.585334 K)
# B= 0.298295 cm-1 ( 0.429170 K)
# C= 0.259853 cm-1 ( 0.373861 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 55.546 kcal/mol ( 0.088518 au)
# Thermal correction to Energy = 58.452 kcal/mol ( 0.093149 au)
# Thermal correction to Enthalpy = 59.044 kcal/mol ( 0.094092 au)
#
# Total Entropy = 65.436 cal/mol-K
# - Translational = 37.189 cal/mol-K (mol. weight = 43.0548)
# - Rotational = 22.452 cal/mol-K (symmetry # = 1)
# - Vibrational = 5.795 cal/mol-K
#
# Cv (constant volume heat capacity) = 15.356 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 9.397 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 0.01603 -0.02268 -0.03134 0.04052 -0.14606 0.03792
# 2 0.02265 -0.01329 -0.00922 -0.04803 0.01003 0.21776
# 3 -0.13203 -0.02856 -0.02457 -0.17474 -0.01614 -0.00472
# 4 0.01323 -0.02190 -0.02907 0.04733 -0.14567 0.03576
# 5 -0.08602 0.05676 0.11985 0.04577 0.00551 0.09309
# 6 -0.15958 -0.05628 -0.03910 0.04602 0.00552 0.01055
# 7 -0.02510 0.03090 0.05632 -0.05102 -0.16301 -0.04741
# 8 0.01615 -0.07507 0.20607 -0.00976 -0.00016 0.01361
# 9 -0.04990 -0.19977 -0.01552 0.05624 0.01084 -0.00859
# 10 -0.08027 0.07398 0.13666 -0.04231 -0.17016 -0.12516
# 11 0.09286 -0.14333 0.17410 -0.06667 0.00020 0.04557
# 12 0.08643 -0.33078 0.02019 -0.09690 0.00037 -0.04014
# 13 -0.00535 0.02903 0.04508 -0.11595 -0.16778 -0.03684
# 14 0.00028 -0.08981 0.30344 0.01630 -0.00457 -0.07902
# 15 -0.09516 -0.18778 -0.03162 0.21739 0.02567 0.00705
# 16 0.04330 -0.06167 -0.09394 0.11697 -0.13296 0.09890
# 17 -0.05925 0.08961 -0.06956 -0.00214 0.01416 0.27316
# 18 -0.21289 0.07543 -0.04220 -0.17596 -0.01941 0.00968
# 19 0.06119 -0.02404 -0.05326 -0.12131 -0.15855 0.05837
# 20 0.18013 -0.17475 -0.00771 -0.15430 0.00756 0.21975
# 21 -0.17617 0.03369 -0.03345 -0.19463 -0.01990 0.00224
# 22 -0.05477 0.01742 0.05213 0.12095 -0.14703 -0.04252
# 23 0.03045 -0.00855 -0.04920 -0.05960 0.01182 0.25581
# 24 0.01517 -0.17478 0.01334 -0.32337 -0.02572 -0.03800
# 25 0.08409 -0.06330 -0.11425 -0.02733 -0.14402 0.11788
# 26 -0.09903 0.05828 0.15690 0.06040 0.00394 0.05769
# 27 -0.30848 0.09243 -0.07734 0.19357 0.01493 0.04408
# 28 -0.02999 -0.02295 -0.01114 0.21298 -0.13244 0.01919
# 29 -0.24643 0.22290 0.11305 0.15319 0.00828 0.09604
# 30 -0.12030 -0.11148 -0.03117 0.06305 0.00880 0.00432
#
# 7 8 9 10 11 12
#
# P.Frequency 251.62 260.83 379.80 539.81 762.79 883.80
#
# 1 -0.00094 -0.00380 -0.07556 -0.02092 -0.02817 -0.14405
# 2 0.01437 0.02524 0.06269 0.01083 0.01580 0.00365
# 3 0.01487 0.01859 -0.07069 -0.00368 0.01533 -0.02940
# 4 0.00523 0.00163 -0.06281 -0.00999 0.01316 0.08474
# 5 0.01485 -0.05804 -0.06093 -0.01022 0.06668 0.03345
# 6 0.00809 -0.04934 0.08424 0.00584 0.06255 -0.06566
# 7 -0.00439 0.00219 0.12172 0.07277 0.04392 0.09133
# 8 -0.02925 0.02729 -0.01840 -0.07292 -0.02315 -0.02766
# 9 -0.02400 0.02548 0.02448 -0.08473 -0.03177 0.07524
# 10 0.19665 0.22474 0.35028 -0.18381 -0.16251 -0.13833
# 11 -0.27180 -0.18636 -0.14132 0.27898 0.07752 0.02702
# 12 -0.40944 -0.23949 0.03223 0.51713 -0.06843 -0.11803
# 13 -0.18547 -0.19421 0.19539 -0.19319 -0.00952 0.08284
# 14 0.21051 0.35283 0.08114 0.33068 -0.13665 -0.33386
# 15 0.34400 0.39369 -0.21419 0.42420 0.15623 0.25364
# 16 -0.01628 0.01667 0.14402 0.02749 0.02181 -0.28721
# 17 -0.30413 0.31380 0.10383 0.01534 -0.10703 0.03770
# 18 -0.23861 0.24324 -0.14945 -0.02587 -0.11084 0.06932
# 19 0.00168 0.06086 -0.18505 -0.03381 -0.38345 0.04452
# 20 0.38311 -0.26632 0.14189 0.04678 -0.10957 0.01431
# 21 -0.12853 0.15553 -0.14241 -0.02212 -0.07279 0.04004
# 22 0.01585 -0.07909 -0.19512 -0.05785 0.26812 -0.21809
# 23 -0.05100 0.10246 0.12047 0.02635 -0.08543 0.02036
# 24 0.41358 -0.29827 -0.12695 -0.00393 -0.14406 0.07165
# 25 0.00380 0.04746 -0.06129 -0.04115 0.26231 -0.04565
# 26 0.00882 -0.06982 -0.05914 -0.00922 0.00507 0.08196
# 27 0.03259 -0.15997 0.06675 0.14563 -0.38875 -0.05365
# 28 -0.01487 -0.07662 -0.04998 -0.01621 -0.34097 0.18072
# 29 0.02481 -0.18094 -0.04871 0.17213 -0.35038 0.04009
# 30 -0.00122 -0.03206 0.08117 -0.05188 0.07954 -0.02700
#
# 13 14 15 16 17 18
#
# P.Frequency 927.41 1060.69 1079.51 1181.36 1276.58 1367.34
#
# 1 -0.03348 -0.05668 0.08070 -0.02012 0.00282 -0.00000
# 2 0.06917 0.00279 0.02103 -0.08405 0.05615 -0.04305
# 3 -0.03400 0.08847 0.00924 0.02969 0.07780 0.02536
# 4 0.01727 0.09686 -0.11252 0.05955 -0.01898 -0.12566
# 5 0.03057 -0.05751 0.04249 0.13082 -0.01465 0.05672
# 6 -0.03773 -0.07053 -0.10057 -0.03380 -0.05606 -0.06343
# 7 -0.02635 -0.03020 0.04972 -0.05051 -0.00058 0.03307
# 8 -0.06516 0.04250 -0.06116 -0.08103 -0.02483 0.01641
# 9 0.04300 0.02069 0.10715 0.02182 -0.01303 0.00491
# 10 0.28771 0.03245 0.06202 0.23077 0.00835 0.01885
# 11 -0.15764 -0.00604 -0.09382 -0.15314 -0.01643 0.01235
# 12 0.27450 -0.01860 0.06437 0.25811 0.02816 -0.00917
# 13 0.01107 0.00993 0.06646 -0.02345 -0.01162 0.02068
# 14 0.23483 -0.00232 -0.19053 0.18090 0.04049 -0.15607
# 15 -0.18476 -0.05638 0.14387 -0.15626 -0.01398 0.13655
# 16 -0.46839 0.23355 0.09843 0.25559 0.05973 0.17110
# 17 -0.12352 -0.07752 -0.03535 0.09522 -0.11573 0.03083
# 18 0.03311 -0.13057 -0.04959 0.02652 -0.09545 -0.00277
# 19 -0.01173 -0.45602 -0.02232 -0.01741 -0.30983 0.04937
# 20 -0.17050 0.02451 -0.00721 0.16445 -0.03939 0.11518
# 21 0.06739 -0.07864 -0.02180 -0.06423 -0.00675 -0.02229
# 22 0.35375 0.02099 0.17624 -0.32734 0.19629 -0.03516
# 23 -0.11134 0.00435 -0.01003 0.06347 0.00314 -0.00698
# 24 0.07354 -0.16502 -0.05813 -0.05758 -0.13093 -0.08440
# 25 0.30053 0.17119 -0.27129 0.02355 -0.37252 0.57645
# 26 -0.09491 -0.11279 0.09984 0.16182 0.12859 -0.24619
# 27 0.09924 0.24912 -0.05989 -0.24186 -0.09965 0.24673
# 28 0.03381 -0.13081 -0.32268 -0.00975 0.62882 0.30112
# 29 0.01129 0.31540 0.20905 -0.10483 -0.19914 -0.10731
# 30 -0.02098 -0.25978 -0.20718 0.02444 0.21483 0.13017
#
# 19 20 21 22 23 24
#
# P.Frequency 1413.98 1472.16 1475.46 1503.51 1509.96 2923.63
#
# 1 0.12444 0.02005 -0.00403 0.00193 -0.00052 -0.00035
# 2 -0.00907 0.00766 0.00378 0.03610 -0.03257 -0.00140
# 3 0.00009 -0.01207 -0.00363 0.03387 0.03534 -0.00375
# 4 -0.02085 0.01481 -0.04044 0.00147 0.00465 -0.02360
# 5 0.00488 -0.01190 -0.03337 0.01185 -0.02628 0.02297
# 6 -0.00485 0.01628 0.04703 0.01417 0.02982 0.06736
# 7 0.01114 -0.04639 -0.00470 -0.00450 -0.00902 0.00085
# 8 -0.00679 0.06362 -0.00592 0.00364 0.01255 -0.00098
# 9 0.01196 -0.07332 0.00619 -0.00552 -0.01377 0.00190
# 10 -0.08981 0.51550 0.01827 0.04311 0.07783 -0.00338
# 11 0.02611 -0.11248 -0.02027 -0.00938 -0.01593 -0.00647
# 12 -0.07053 0.34868 -0.00021 0.03216 0.04340 0.00460
# 13 0.01012 -0.07415 -0.00788 -0.00502 -0.01530 0.00681
# 14 0.07275 -0.52930 0.00334 -0.03912 -0.07850 0.00040
# 15 -0.03358 0.31169 0.00502 0.02034 0.04675 0.00655
# 16 -0.45792 -0.04582 0.07840 -0.04566 -0.33828 0.00511
# 17 -0.12276 0.02432 0.02357 -0.54652 -0.04795 -0.01346
# 18 0.17847 0.03699 -0.01892 -0.42108 0.16637 0.01355
# 19 -0.45743 -0.12390 -0.02895 0.31916 0.15708 -0.01395
# 20 -0.03856 -0.09770 -0.10194 -0.23507 0.58905 0.01483
# 21 -0.19003 -0.01980 0.03042 0.23731 -0.15888 0.03821
# 22 -0.46789 -0.06842 -0.01294 -0.30394 0.19264 0.00718
# 23 0.21501 0.02248 -0.01131 0.19902 -0.00997 0.01990
# 24 0.01532 0.13137 0.11346 -0.35460 -0.56179 0.00067
# 25 0.07986 -0.06063 0.24473 0.04297 -0.02265 0.00394
# 26 -0.03621 0.01683 -0.05114 0.00158 0.00178 0.03851
# 27 0.01026 -0.00080 -0.63668 -0.02166 -0.12613 0.02705
# 28 0.01700 -0.00530 0.29374 -0.03754 0.00687 0.26927
# 29 0.01437 -0.03120 0.58064 0.01525 0.11279 -0.29890
# 30 0.00433 0.01471 -0.08357 0.00122 -0.02158 -0.87068
#
# 25 26 27 28 29 30
#
# P.Frequency 3022.66 3034.31 3087.02 3091.96 3136.09 3231.27
#
# 1 0.00656 0.04728 0.00242 0.00262 -0.00095 -0.00024
# 2 0.01401 0.00453 -0.08645 -0.00720 0.00314 -0.00052
# 3 0.00206 -0.00190 -0.00715 0.08776 -0.00407 -0.00007
# 4 -0.02692 0.00378 -0.00379 -0.00082 0.00183 -0.00153
# 5 -0.07130 0.01020 -0.01242 0.00213 -0.00007 -0.00342
# 6 -0.00884 0.00160 -0.00287 0.00432 0.00164 -0.00002
# 7 0.00246 -0.00223 0.00029 -0.00095 -0.01962 -0.07891
# 8 0.00220 0.00058 0.00253 0.00209 0.04361 -0.05171
# 9 -0.00064 -0.00138 -0.00131 -0.00202 -0.03748 -0.00685
# 10 -0.01322 -0.00279 -0.01741 -0.01760 -0.35463 0.27213
# 11 -0.03010 -0.00624 -0.02903 -0.02866 -0.62051 0.50375
# 12 0.00738 0.00296 0.00787 0.01029 0.20975 -0.17553
# 13 -0.01437 0.02636 0.01269 0.02817 0.57514 0.66892
# 14 -0.00235 0.00325 0.00336 0.00557 0.11591 0.11777
# 15 -0.00160 0.01008 0.00442 0.00931 0.21112 0.25310
# 16 -0.00567 -0.17765 -0.17119 -0.23247 0.01907 0.00118
# 17 0.01074 0.31282 0.26668 0.39039 -0.03694 -0.00175
# 18 -0.00618 -0.38093 -0.35282 -0.45930 0.04532 0.00281
# 19 -0.00210 -0.16796 -0.12348 0.22526 -0.00287 0.00153
# 20 0.00694 0.19203 0.11227 -0.24454 0.00240 -0.00208
# 21 0.00590 0.48728 0.34003 -0.60237 0.00302 -0.00392
# 22 -0.07195 -0.21512 0.26811 -0.02260 -0.00409 0.00664
# 23 -0.18476 -0.56070 0.65413 -0.05954 -0.00347 0.01160
# 24 -0.02738 -0.08310 0.09719 0.01236 -0.00143 0.00234
# 25 0.33416 -0.04688 0.05362 -0.00581 -0.00670 0.01169
# 26 0.86967 -0.12612 0.13264 -0.01382 -0.01652 0.03368
# 27 0.09366 -0.01436 0.01450 -0.00211 -0.00368 0.00199
# 28 -0.01384 0.00254 -0.00946 0.01484 -0.00279 -0.00140
# 29 -0.01424 0.00270 0.00707 -0.01390 0.00331 -0.00036
# 30 0.01668 -0.00197 0.02372 -0.04056 0.01112 0.00194
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 0.000 || -0.006 0.035 0.014
# 2 0.000 || -0.008 0.039 0.026
# 3 0.000 || -0.018 -0.022 -0.001
# 4 0.000 || 0.036 0.024 0.001
# 5 0.000 || 0.011 0.004 -0.001
# 6 0.000 || 0.021 0.012 0.003
# 7 251.617 || 0.019 0.017 0.033
# 8 260.834 || -0.010 0.001 0.062
# 9 379.798 || 0.047 -0.049 -0.203
# 10 539.806 || -0.462 0.607 0.840
# 11 762.791 || -0.163 -0.074 -0.075
# 12 883.803 || -0.011 -0.028 0.051
# 13 927.411 || 0.065 -0.172 0.062
# 14 1060.689 || 0.104 -0.083 -0.104
# 15 1079.511 || -0.020 -0.061 0.002
# 16 1181.355 || -0.058 0.018 -0.078
# 17 1276.580 || -0.014 0.033 -0.054
# 18 1367.338 || -0.096 0.128 -0.124
# 19 1413.975 || -0.210 -0.002 0.023
# 20 1472.157 || -0.066 -0.121 0.115
# 21 1475.459 || 0.141 0.146 -0.165
# 22 1503.511 || -0.023 -0.301 -0.258
# 23 1509.956 || -0.005 0.230 -0.237
# 24 2923.626 || 0.320 -0.071 -0.837
# 25 3022.657 || -0.256 -0.605 0.032
# 26 3034.311 || 0.808 0.139 -0.002
# 27 3087.024 || 0.039 -0.989 -0.065
# 28 3091.958 || -0.037 0.049 -0.878
# 29 3136.087 || -0.280 0.457 -0.351
# 30 3231.268 || -0.575 -0.345 -0.059
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 0.000 || 0.000063 0.001 0.061 0.067
# 2 0.000 || 0.000100 0.002 0.098 0.107
# 3 0.000 || 0.000036 0.001 0.035 0.039
# 4 0.000 || 0.000080 0.002 0.078 0.086
# 5 0.000 || 0.000006 0.000 0.006 0.006
# 6 0.000 || 0.000025 0.001 0.024 0.027
# 7 251.617 || 0.000076 0.002 0.074 0.081
# 8 260.834 || 0.000171 0.004 0.166 0.183
# 9 379.798 || 0.001982 0.046 1.932 2.123
# 10 539.806 || 0.055837 1.288 54.432 59.803
# 11 762.791 || 0.001641 0.038 1.600 1.758
# 12 883.803 || 0.000152 0.004 0.149 0.163
# 13 927.411 || 0.001628 0.038 1.587 1.743
# 14 1060.689 || 0.001232 0.028 1.201 1.320
# 15 1079.511 || 0.000177 0.004 0.173 0.190
# 16 1181.355 || 0.000424 0.010 0.413 0.454
# 17 1276.580 || 0.000183 0.004 0.179 0.196
# 18 1367.338 || 0.001770 0.041 1.725 1.895
# 19 1413.975 || 0.001943 0.045 1.895 2.082
# 20 1472.157 || 0.001402 0.032 1.367 1.502
# 21 1475.459 || 0.002963 0.068 2.889 3.174
# 22 1503.511 || 0.006837 0.158 6.665 7.323
# 23 1509.956 || 0.004729 0.109 4.610 5.065
# 24 2923.626 || 0.035007 0.808 34.126 37.494
# 25 3022.657 || 0.018771 0.433 18.299 20.105
# 26 3034.311 || 0.029151 0.673 28.418 31.222
# 27 3087.024 || 0.042644 0.984 41.571 45.674
# 28 3091.958 || 0.033595 0.775 32.750 35.982
# 29 3136.087 || 0.017805 0.411 17.358 19.070
# 30 3231.268 || 0.019670 0.454 19.175 21.067
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 3761.4s wall: 3762.5s
#
#
# NWChem Input Module
# -------------------
#
#
# unset: warning: scf:converged is not in the database
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C3H7 charge=0 mult=2 machinejob:Shirky
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# H 6-311++G(2d,2p) 6 10 4s2p
#
#
#
# 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 6.000 2.096
# 2 6.000 2.096
# 3 6.000 2.096
# 4 1.000 1.172
# 5 1.000 1.172
# 6 1.000 1.172
# 7 1.000 1.172
# 8 1.000 1.172
# 9 1.000 1.172
# 10 1.000 1.172
#
# solvent accessible surface
# --------------------------
#
# ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
# 1 -2.21515372 0.56692189 -0.57168257 2.096
# 2 0.68094499 0.50880332 -0.63643739 2.096
# 3 1.82411312 -1.15704233 1.31475608 2.096
# 4 0.88119563 -2.87381024 1.89915881 1.172
# 5 3.70966658 -0.82271119 2.02045298 1.172
# 6 -2.96804911 1.78165184 -2.05588176 1.172
# 7 -2.90025151 1.27106277 1.23949980 1.172
# 8 -2.99510345 -1.32220245 -0.84670751 1.172
# 9 1.43008051 2.42574362 -0.44744933 1.172
# 10 1.28096790 -0.11633868 -2.52917842 1.172
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 80, 0 ) 0
# 2 ( 49, 0 ) 0
# 3 ( 80, 0 ) 0
# 4 ( 30, 0 ) 0
# 5 ( 29, 0 ) 0
# 6 ( 32, 0 ) 0
# 7 ( 30, 0 ) 0
# 8 ( 31, 0 ) 0
# 9 ( 29, 0 ) 0
# 10 ( 33, 0 ) 0
# number of -cosmo- surface points = 423
# molecular surface = 98.442 angstrom**2
# molecular volume = 63.522 angstrom**3
# G(cav/disp) = 1.352 kcal/mol
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: spin polarized.
# No. of atoms : 10
# No. of electrons : 25
# Alpha electrons : 13
# Beta electrons : 12
# Charge : 0
# Spin multiplicity: 2
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 157
# number of shells: 75
# Convergence on energy requested: 1.00D-06
# Convergence on density requested: 1.00D-05
# Convergence on gradient requested: 5.00D-04
#
# XC Information
# --------------
# B3LYP Method XC Potential
# Hartree-Fock (Exact) Exchange 0.200
# Slater Exchange Functional 0.800 local
# Becke 1988 Exchange Functional 0.720 non-local
# Lee-Yang-Parr Correlation Functional 0.810
# VWN I RPA Correlation Functional 0.190 local
#
# Grid Information
# ----------------
# Grid used for XC integration: medium
# Radial quadrature: Mura-Knowles
# Angular quadrature: Lebedev.
# Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
# --- ---------- --------- --------- ---------
# C 0.70 49 14.0 434
# H 0.35 45 15.0 434
# Grid pruning is: on
# Number of quadrature shells: 462
# 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=C3H7 charge=0 mult=2 machinejob:Shirky
#
# Time after variat. SCF: 4636.9
# Time prior to 1st pass: 4636.9
# Resetting Diis
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62229906
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -118.5166269272 -1.94D+02 4.48D-06 3.48D-07 4647.7
# 3.62D-06 3.37D-07
# d= 0,ls=0.0,diis 2 -118.5166268403 8.69D-08 5.51D-06 5.29D-07 4658.4
# 4.49D-06 5.15D-07
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.23 62228098
# Stack Space remaining (MW): 62.26 62257540
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -118.5186714254 -2.04D-03 3.31D-04 1.18D-04 4671.2
# 2.55D-04 1.03D-04
# d= 0,ls=0.0,diis 2 -118.5187927222 -1.21D-04 6.16D-05 3.58D-05 4684.0
# 3.15D-05 2.26D-05
# d= 0,ls=0.0,diis 3 -118.5188050325 -1.23D-05 2.76D-05 1.18D-05 4696.7
# 1.73D-05 1.17D-05
# d= 0,ls=0.0,diis 4 -118.5188115848 -6.55D-06 8.96D-06 9.52D-08 4709.5
# 2.62D-06 1.03D-07
# d= 0,ls=0.0,diis 5 -118.5188116830 -9.82D-08 2.01D-06 3.58D-08 4722.3
# 6.87D-07 2.51D-08
#
#
# Total DFT energy = -118.518811683033
# One electron energy = -307.833393847195
# Coulomb energy = 132.296557933147
# Exchange-Corr. energy = -18.890134717625
# Nuclear repulsion energy = 75.901157099221
#
# COSMO energy = 0.007001849419
#
# Numeric. integr. density = 24.999992408175
#
# Total iterative time = 85.3s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -118.516626840321
# sol phase energy = -118.518811683033
# (electrostatic) solvation energy = 0.002184842711 ( 1.37 kcal/mol)
# COSMO solvation results
# -----------------------
#
# gas phase energy = -118.516626840321
# sol phase energy = -118.518811683033
# (electrostatic) solvation energy = 0.002184842711 ( 1.37 kcal/mol)
#
# DFT Final Alpha Molecular Orbital Analysis
# ------------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017785D+01
# MO Center= 9.6D-01, -6.1D-01, 6.9D-01, r^2= 3.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.564410 3 C s 60 0.452693 3 C s
# 68 0.061560 3 C s 64 0.034350 3 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.017430D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 3.2D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.564738 2 C s 31 0.452652 2 C s
# 39 0.071935 2 C s 35 0.028831 2 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016041D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565152 1 C s 2 0.453118 1 C s
# 10 0.063647 1 C s 6 0.032291 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.879675D-01
# MO Center= 1.1D-01, 6.2D-02, -8.9D-02, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.339430 2 C s 64 0.251897 3 C s
# 6 0.243303 1 C s 31 -0.125852 2 C s
# 39 0.110287 2 C s 68 0.098751 3 C s
# 60 -0.090124 3 C s 2 -0.089657 1 C s
# 10 0.086036 1 C s 30 -0.084503 2 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.796343D-01
# MO Center= -1.8D-01, -9.4D-02, 1.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.331567 1 C s 64 -0.331213 3 C s
# 68 -0.149267 3 C s 10 0.144752 1 C s
# 2 -0.121629 1 C s 60 0.117272 3 C s
# 36 -0.091002 2 C px 109 0.083598 6 H s
# 1 -0.081159 1 C s 59 0.077951 3 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.864621D-01
# MO Center= 2.6D-01, -5.6D-02, 1.5D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.284681 2 C s 64 -0.233590 3 C s
# 6 -0.170060 1 C s 68 -0.132546 3 C s
# 39 0.126489 2 C s 149 0.105867 10 H s
# 139 0.104607 9 H s 31 -0.101170 2 C s
# 89 -0.097735 4 H s 10 -0.093474 1 C s
#
# Vector 7 Occ=1.000000D+00 E=-4.610401D-01
# MO Center= 2.9D-01, 1.8D-02, 7.9D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.168424 2 C py 65 0.139413 3 C px
# 139 0.137858 9 H s 8 0.131761 1 C py
# 99 0.126790 5 H s 33 0.119852 2 C py
# 61 0.101770 3 C px 4 0.095155 1 C py
# 66 0.095196 3 C py 98 0.095345 5 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.444236D-01
# MO Center= -8.5D-02, 1.2D-01, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 0.187168 2 C pz 9 0.177312 1 C pz
# 65 -0.149214 3 C px 149 -0.141738 10 H s
# 34 0.131771 2 C pz 109 -0.129883 6 H s
# 5 0.127579 1 C pz 99 -0.109812 5 H s
# 61 -0.103918 3 C px 119 0.103885 7 H s
#
# Vector 9 Occ=1.000000D+00 E=-4.120255D-01
# MO Center= -4.3D-02, -3.4D-01, 1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.172200 3 C py 89 -0.170277 4 H s
# 8 -0.149002 1 C py 129 0.147732 8 H s
# 88 -0.126020 4 H s 36 0.123603 2 C px
# 62 0.123046 3 C py 67 -0.111696 3 C pz
# 7 -0.110438 1 C px 70 0.110946 3 C py
#
# Vector 10 Occ=1.000000D+00 E=-3.656611D-01
# MO Center= -3.8D-01, 1.3D-01, -7.2D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.181170 2 C px 7 0.177693 1 C px
# 119 -0.156167 7 H s 8 -0.150994 1 C py
# 32 -0.122211 2 C px 3 0.120849 1 C px
# 40 -0.117903 2 C px 67 0.118359 3 C pz
# 118 -0.114568 7 H s 11 0.113099 1 C px
#
# Vector 11 Occ=1.000000D+00 E=-3.567460D-01
# MO Center= -4.2D-01, 2.2D-01, -2.2D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.190552 1 C pz 109 -0.188316 6 H s
# 38 -0.162524 2 C pz 5 0.137947 1 C pz
# 13 0.138011 1 C pz 108 -0.134840 6 H s
# 119 0.128400 7 H s 66 -0.121956 3 C py
# 34 -0.113758 2 C pz 149 0.112459 10 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.453150D-01
# MO Center= -5.3D-02, 1.4D-01, -9.1D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.188324 9 H s 7 -0.153876 1 C px
# 37 0.153970 2 C py 129 0.152531 8 H s
# 36 0.149305 2 C px 138 0.136056 9 H s
# 8 -0.113824 1 C py 33 0.110028 2 C py
# 128 0.110156 8 H s 41 0.109587 2 C py
#
# Vector 13 Occ=1.000000D+00 E=-2.083769D-01
# MO Center= 8.7D-01, -4.9D-01, 5.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.319724 3 C pz 67 0.291465 3 C pz
# 70 0.231222 3 C py 66 0.206930 3 C py
# 63 0.191192 3 C pz 69 -0.187247 3 C px
# 65 -0.161907 3 C px 150 0.147993 10 H s
# 62 0.135840 3 C py 149 0.131641 10 H s
#
# Vector 14 Occ=0.000000D+00 E=-4.558670D-03
# MO Center= -5.2D-02, 1.6D-01, -2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.421358 1 C s 43 1.110453 2 C s
# 151 -1.011656 10 H s 101 -0.987840 5 H s
# 121 -0.931036 7 H s 111 -0.798810 6 H s
# 131 -0.717762 8 H s 72 0.703608 3 C s
# 141 -0.662815 9 H s 44 0.514821 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.534137D-02
# MO Center= 1.8D-01, 7.8D-02, 1.5D-01, r^2= 1.9D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.802754 1 C s 43 -3.729681 2 C s
# 101 2.400682 5 H s 111 -1.817339 6 H s
# 131 -1.290266 8 H s 73 -1.116808 3 C px
# 151 0.861665 10 H s 72 -0.716557 3 C s
# 44 0.696388 2 C px 121 -0.699850 7 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.747461D-02
# MO Center= 1.4D-01, -3.5D-01, 9.5D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.317606 2 C s 14 -3.438625 1 C s
# 72 -2.860630 3 C s 91 2.117292 4 H s
# 141 -1.693085 9 H s 151 -1.437206 10 H s
# 121 0.988672 7 H s 131 0.892482 8 H s
# 111 -0.860747 6 H s 15 -0.749165 1 C px
#
# Vector 17 Occ=0.000000D+00 E= 2.351950D-02
# MO Center= 4.9D-02, 1.8D-01, -3.2D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 2.928257 10 H s 141 -2.172187 9 H s
# 121 -1.802809 7 H s 43 -1.528786 2 C s
# 45 1.244860 2 C py 14 1.211463 1 C s
# 46 0.978738 2 C pz 131 0.946468 8 H s
# 101 -0.705057 5 H s 91 0.665033 4 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.488035D-02
# MO Center= -1.5D-01, 3.3D-01, 4.4D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.507387 2 C s 72 -6.199544 3 C s
# 14 -4.011036 1 C s 111 3.531475 6 H s
# 101 3.446593 5 H s 141 -2.575114 9 H s
# 74 -1.929300 3 C py 91 -1.909910 4 H s
# 46 1.249889 2 C pz 121 -1.187711 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.276991D-02
# MO Center= -3.2D-01, -3.6D-01, 2.6D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.910971 4 H s 101 -3.942561 5 H s
# 111 3.634775 6 H s 121 -3.015310 7 H s
# 72 -2.965183 3 C s 73 2.958521 3 C px
# 141 2.574070 9 H s 17 2.304511 1 C pz
# 151 -2.094501 10 H s 131 -1.933875 8 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.694096D-02
# MO Center= -7.9D-01, -3.0D-01, -4.9D-03, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.454417 8 H s 121 -3.538462 7 H s
# 141 2.964173 9 H s 151 -2.937671 10 H s
# 16 1.678027 1 C py 45 -1.380105 2 C py
# 46 -1.357753 2 C pz 17 0.898824 1 C pz
# 111 -0.810307 6 H s 74 0.658824 3 C py
#
# Vector 21 Occ=0.000000D+00 E= 7.635089D-02
# MO Center= -3.8D-02, 1.2D-01, -9.2D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.819476 2 C s 72 -6.751824 3 C s
# 14 -5.136812 1 C s 46 3.340946 2 C pz
# 45 -2.957395 2 C py 44 -1.939917 2 C px
# 17 -1.500943 1 C pz 16 1.461263 1 C py
# 75 1.460549 3 C pz 73 1.447845 3 C px
#
# Vector 22 Occ=0.000000D+00 E= 8.294643D-02
# MO Center= 1.1D-01, -2.8D-01, 3.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.793756 2 C s 14 -2.962006 1 C s
# 72 -2.076525 3 C s 15 -1.962696 1 C px
# 44 -1.632265 2 C px 141 1.594597 9 H s
# 91 1.249003 4 H s 73 1.236792 3 C px
# 75 -0.939574 3 C pz 16 0.852076 1 C py
#
# Vector 23 Occ=0.000000D+00 E= 9.969001D-02
# MO Center= 2.4D-01, -5.6D-03, -9.3D-03, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 16.947617 2 C s 14 -11.075678 1 C s
# 72 -8.735028 3 C s 15 -4.243250 1 C px
# 75 3.162625 3 C pz 141 2.824250 9 H s
# 44 -2.472587 2 C px 45 -2.244903 2 C py
# 46 2.234462 2 C pz 151 2.101347 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.081253D-01
# MO Center= 3.8D-01, 6.3D-01, -3.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.910123 3 C s 46 -2.379522 2 C pz
# 45 2.067303 2 C py 101 2.073082 5 H s
# 91 -2.055335 4 H s 44 -1.912317 2 C px
# 111 -1.823382 6 H s 131 1.684398 8 H s
# 68 1.302093 3 C s 43 -1.148601 2 C s
#
# Vector 25 Occ=0.000000D+00 E= 1.224050D-01
# MO Center= -1.5D-01, -3.2D-02, 4.6D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.466975 2 C s 14 7.111060 1 C s
# 101 -3.439561 5 H s 131 -2.756163 8 H s
# 72 2.303480 3 C s 111 -1.962385 6 H s
# 68 -1.721908 3 C s 121 -1.622655 7 H s
# 15 -1.595380 1 C px 75 1.544922 3 C pz
#
# Vector 26 Occ=0.000000D+00 E= 1.260541D-01
# MO Center= -3.4D-01, 2.1D-01, -1.5D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 5.756457 8 H s 16 4.834158 1 C py
# 121 -4.773296 7 H s 45 -3.853794 2 C py
# 17 3.119882 1 C pz 14 3.004402 1 C s
# 44 2.880508 2 C px 75 2.820549 3 C pz
# 91 -2.640461 4 H s 43 2.367030 2 C s
#
# Vector 27 Occ=0.000000D+00 E= 1.310300D-01
# MO Center= -2.6D-01, -6.4D-01, 1.7D-01, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.553710 1 C s 44 6.786616 2 C px
# 15 6.275018 1 C px 43 -6.079273 2 C s
# 91 -5.648607 4 H s 74 -4.407650 3 C py
# 131 3.358614 8 H s 121 3.161229 7 H s
# 75 2.643382 3 C pz 101 -2.542234 5 H s
#
# Vector 28 Occ=0.000000D+00 E= 1.338103D-01
# MO Center= 3.6D-01, 2.1D-01, -1.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.346354 2 C s 72 -17.365962 3 C s
# 44 5.149563 2 C px 151 -3.890627 10 H s
# 141 -3.859829 9 H s 121 3.311585 7 H s
# 17 -2.754941 1 C pz 75 2.578207 3 C pz
# 74 -2.114936 3 C py 111 -2.123752 6 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.388561D-01
# MO Center= -1.2D-01, 3.4D-01, -2.0D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 28.748958 1 C s 43 -18.165529 2 C s
# 44 10.398167 2 C px 72 -8.632637 3 C s
# 15 5.698072 1 C px 74 -4.000204 3 C py
# 91 -3.753973 4 H s 111 -3.365631 6 H s
# 73 -3.078902 3 C px 46 2.889753 2 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.465257D-01
# MO Center= 1.2D-01, -6.5D-02, -4.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.066829 1 C s 43 -10.304068 2 C s
# 151 5.873240 10 H s 141 -4.808931 9 H s
# 46 3.908418 2 C pz 45 3.583148 2 C py
# 44 3.249174 2 C px 72 -2.809330 3 C s
# 15 2.786706 1 C px 91 2.416993 4 H s
#
# Vector 31 Occ=0.000000D+00 E= 1.559008D-01
# MO Center= 1.2D+00, -3.4D-01, 5.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.243438 3 C s 101 7.383690 5 H s
# 73 -7.317629 3 C px 14 -6.899161 1 C s
# 45 5.734800 2 C py 91 -5.125479 4 H s
# 141 -4.476182 9 H s 17 -2.780039 1 C pz
# 74 -2.765309 3 C py 75 -2.703841 3 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.672757D-01
# MO Center= -5.6D-01, 1.8D-01, -6.9D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 38.091969 2 C s 72 -31.413908 3 C s
# 111 7.720279 6 H s 14 -7.203312 1 C s
# 46 6.271444 2 C pz 75 5.305769 3 C pz
# 74 -4.857065 3 C py 45 -4.497618 2 C py
# 73 4.024084 3 C px 17 3.860202 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.736735D-01
# MO Center= 3.5D-01, -6.1D-01, 1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 15.666630 1 C s 43 -13.953670 2 C s
# 101 -6.016612 5 H s 91 5.822723 4 H s
# 73 5.420016 3 C px 141 4.084746 9 H s
# 15 3.994442 1 C px 74 3.519708 3 C py
# 68 3.501819 3 C s 151 -3.255133 10 H s
#
# Vector 34 Occ=0.000000D+00 E= 1.848253D-01
# MO Center= -5.0D-01, -1.1D-01, 1.5D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.561969 1 C s 43 -4.320173 2 C s
# 45 -3.721182 2 C py 151 -3.329728 10 H s
# 141 3.022931 9 H s 131 2.797463 8 H s
# 46 -2.588334 2 C pz 44 2.541510 2 C px
# 121 -2.434984 7 H s 90 -1.929486 4 H s
#
# Vector 35 Occ=0.000000D+00 E= 1.966899D-01
# MO Center= -5.1D-01, 2.4D-01, 2.3D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.246394 3 C s 14 -5.876595 1 C s
# 43 -4.773269 2 C s 46 -4.619339 2 C pz
# 44 -4.169024 2 C px 74 3.856911 3 C py
# 15 -2.610900 1 C px 75 -2.568822 3 C pz
# 131 2.285211 8 H s 121 -2.233641 7 H s
#
# Vector 36 Occ=0.000000D+00 E= 2.063651D-01
# MO Center= -5.1D-01, -2.2D-02, -3.6D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 12.600681 3 C s 43 -10.269426 2 C s
# 46 -2.870571 2 C pz 73 -2.819766 3 C px
# 121 2.561702 7 H s 131 -2.377405 8 H s
# 130 2.336976 8 H s 17 -2.281114 1 C pz
# 45 2.239496 2 C py 150 -2.130189 10 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.428001D-01
# MO Center= -2.2D-01, -1.3D-02, -1.8D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.680804 2 C s 14 -20.116998 1 C s
# 72 -12.907457 3 C s 44 -6.436516 2 C px
# 73 6.141503 3 C px 15 -5.278399 1 C px
# 45 -4.593245 2 C py 101 -4.190759 5 H s
# 75 3.209943 3 C pz 150 -3.046897 10 H s
#
# Vector 38 Occ=0.000000D+00 E= 2.611293D-01
# MO Center= 2.6D-01, 9.9D-02, 1.6D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 29.268994 2 C s 14 -23.065766 1 C s
# 72 -12.446228 3 C s 10 -5.164954 1 C s
# 74 -5.157479 3 C py 46 5.044872 2 C pz
# 73 -4.831915 3 C px 101 4.471441 5 H s
# 15 -3.969261 1 C px 140 -3.973695 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.790433D-01
# MO Center= -1.1D-01, 3.9D-02, -2.8D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.844055 1 C s 72 -10.405785 3 C s
# 39 -6.214854 2 C s 10 5.459534 1 C s
# 44 5.229224 2 C px 46 4.082028 2 C pz
# 74 -3.583802 3 C py 68 3.276923 3 C s
# 130 -3.158338 8 H s 75 2.936951 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.016604D-01
# MO Center= -1.5D-01, -9.1D-02, -3.4D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 20.607613 2 C s 72 -13.911402 3 C s
# 14 -10.214422 1 C s 10 -6.896741 1 C s
# 73 6.353790 3 C px 45 -4.710663 2 C py
# 75 4.097770 3 C pz 101 -3.786252 5 H s
# 111 3.648579 6 H s 39 3.369789 2 C s
#
# Vector 41 Occ=0.000000D+00 E= 3.290159D-01
# MO Center= 1.9D-01, 3.3D-01, -5.0D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 42.464787 2 C s 72 -23.060334 3 C s
# 39 6.646043 2 C s 150 -5.818457 10 H s
# 140 -5.613489 9 H s 68 -3.608216 3 C s
# 151 -3.614308 10 H s 75 3.445893 3 C pz
# 141 -3.286031 9 H s 120 -3.187207 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.055696D-01
# MO Center= -2.4D-01, 2.5D-01, -3.5D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.514980 2 C s 14 5.040139 1 C s
# 10 3.682443 1 C s 35 -2.633482 2 C s
# 44 2.021168 2 C px 6 -1.802886 1 C s
# 120 -1.648093 7 H s 43 -1.619308 2 C s
# 130 -1.608896 8 H s 58 -1.458426 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.166319D-01
# MO Center= 2.3D-01, -3.9D-02, 4.6D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.756798 2 C s 68 -8.024959 3 C s
# 72 -6.394616 3 C s 64 3.098261 3 C s
# 14 -2.695505 1 C s 46 2.505793 2 C pz
# 111 1.904287 6 H s 130 -1.843488 8 H s
# 82 1.739975 3 C dxx 85 1.690514 3 C dyy
#
# Vector 44 Occ=0.000000D+00 E= 4.252502D-01
# MO Center= -6.2D-01, 3.4D-01, -3.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.398866 3 C s 120 -2.332649 7 H s
# 140 -2.107925 9 H s 45 1.973613 2 C py
# 141 -1.879157 9 H s 130 1.842348 8 H s
# 150 1.777091 10 H s 43 -1.735960 2 C s
# 10 1.711845 1 C s 68 -1.654790 3 C s
#
# Vector 45 Occ=0.000000D+00 E= 4.328839D-01
# MO Center= -1.7D-01, -7.2D-02, 1.6D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.904578 1 C s 91 3.988524 4 H s
# 72 3.850150 3 C s 74 3.729014 3 C py
# 43 -3.327777 2 C s 73 3.123010 3 C px
# 101 -3.111461 5 H s 110 -2.656808 6 H s
# 90 2.528109 4 H s 100 -2.298128 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.772185D-01
# MO Center= 4.6D-01, -3.9D-01, 2.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 9.028835 3 C s 10 7.909081 1 C s
# 39 -5.095149 2 C s 43 -3.758327 2 C s
# 46 -3.444939 2 C pz 45 -2.615705 2 C py
# 6 -2.493740 1 C s 141 2.239637 9 H s
# 151 -2.191212 10 H s 150 -2.024046 10 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.823326D-01
# MO Center= 1.3D-01, -5.7D-02, 4.9D-01, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 8.221332 3 C s 68 -3.501502 3 C s
# 45 3.030673 2 C py 16 -2.395024 1 C py
# 43 -1.835789 2 C s 100 -1.795089 5 H s
# 91 -1.728351 4 H s 101 -1.700701 5 H s
# 64 1.371208 3 C s 110 1.162640 6 H s
#
# Vector 48 Occ=0.000000D+00 E= 5.056456D-01
# MO Center= 2.3D-01, -3.9D-01, 1.1D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.142347 1 C s 39 -9.880046 2 C s
# 68 7.737028 3 C s 14 -6.183788 1 C s
# 72 -4.580216 3 C s 43 4.335052 2 C s
# 6 -2.947010 1 C s 35 2.903115 2 C s
# 64 -2.822966 3 C s 150 2.522399 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.292220D-01
# MO Center= 1.2D-01, -9.2D-02, 2.1D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 9.256165 3 C s 14 8.726634 1 C s
# 43 -6.287715 2 C s 44 4.698880 2 C px
# 72 -3.321270 3 C s 39 -2.635680 2 C s
# 64 -2.499251 3 C s 15 2.330446 1 C px
# 40 -2.245467 2 C px 17 -2.129458 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 5.368614D-01
# MO Center= 3.2D-01, -4.1D-01, 4.5D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.649487 1 C s 10 -2.668602 1 C s
# 71 -1.788528 3 C pz 44 1.764295 2 C px
# 111 -1.683172 6 H s 72 -1.512025 3 C s
# 41 1.491403 2 C py 40 -1.441207 2 C px
# 13 1.393667 1 C pz 73 -1.244080 3 C px
#
# Vector 51 Occ=0.000000D+00 E= 5.475248D-01
# MO Center= -1.4D-01, 1.7D-01, 3.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.400046 1 C s 39 -6.655434 2 C s
# 72 5.595603 3 C s 68 -4.022221 3 C s
# 73 -3.213835 3 C px 6 -3.185109 1 C s
# 45 2.841085 2 C py 91 -2.572666 4 H s
# 14 -2.490376 1 C s 121 2.460558 7 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.594199D-01
# MO Center= 3.1D-01, 4.6D-02, -5.0D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 6.258533 3 C s 39 -5.046685 2 C s
# 68 -4.342955 3 C s 43 -3.662183 2 C s
# 10 -2.621205 1 C s 131 2.282545 8 H s
# 150 2.124292 10 H s 151 -1.919759 10 H s
# 111 -1.893219 6 H s 42 1.868400 2 C pz
#
# Vector 53 Occ=0.000000D+00 E= 5.600110D-01
# MO Center= 1.8D-01, 2.9D-01, -1.2D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.591637 2 C s 14 -3.395135 1 C s
# 39 3.123374 2 C s 140 -2.804418 9 H s
# 10 -2.593589 1 C s 141 2.465896 9 H s
# 15 -2.156796 1 C px 11 2.027184 1 C px
# 72 -1.937505 3 C s 41 1.821717 2 C py
#
# Vector 54 Occ=0.000000D+00 E= 5.679482D-01
# MO Center= -8.4D-01, 5.1D-01, -3.6D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.607150 2 C s 14 -4.026947 1 C s
# 10 -3.798921 1 C s 44 -3.127700 2 C px
# 110 2.877413 6 H s 12 -2.726934 1 C py
# 11 2.263871 1 C px 121 -2.185756 7 H s
# 15 -2.153563 1 C px 40 2.059948 2 C px
#
# Vector 55 Occ=0.000000D+00 E= 5.812256D-01
# MO Center= -8.9D-01, -1.6D-01, -2.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.503024 1 C s 14 3.039276 1 C s
# 91 -2.997988 4 H s 130 -2.883742 8 H s
# 131 2.676444 8 H s 13 -2.462502 1 C pz
# 73 -2.426381 3 C px 44 2.307059 2 C px
# 101 2.318155 5 H s 110 -2.184552 6 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.847688D-01
# MO Center= -3.8D-01, 2.1D-01, -4.3D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.678184 2 C s 43 13.269758 2 C s
# 72 -7.245397 3 C s 68 -7.179371 3 C s
# 14 -5.211432 1 C s 35 -4.638961 2 C s
# 150 -3.695640 10 H s 140 -3.529315 9 H s
# 11 -2.999887 1 C px 56 -2.525799 2 C dyy
#
# Vector 57 Occ=0.000000D+00 E= 5.883388D-01
# MO Center= 6.2D-02, 1.2D-01, -2.8D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.491251 2 C s 151 -2.452450 10 H s
# 42 2.352827 2 C pz 43 -2.215176 2 C s
# 11 -1.758833 1 C px 14 1.762174 1 C s
# 46 -1.487359 2 C pz 15 1.460623 1 C px
# 13 1.435120 1 C pz 110 1.221385 6 H s
#
# Vector 58 Occ=0.000000D+00 E= 6.135916D-01
# MO Center= 8.5D-01, -4.8D-01, 6.3D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.552971 5 H s 73 -4.121173 3 C px
# 90 -3.799760 4 H s 10 -3.225121 1 C s
# 14 -2.911235 1 C s 69 -2.915565 3 C px
# 17 -2.477665 1 C pz 46 2.477424 2 C pz
# 74 -2.349052 3 C py 45 2.280201 2 C py
#
# Vector 59 Occ=0.000000D+00 E= 6.281513D-01
# MO Center= 5.5D-01, -3.2D-01, 1.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.248967 2 C s 39 12.242162 2 C s
# 14 -11.803895 1 C s 68 -7.448207 3 C s
# 10 -4.694465 1 C s 150 -3.252493 10 H s
# 71 2.942207 3 C pz 69 2.852806 3 C px
# 44 -2.598823 2 C px 41 -2.576886 2 C py
#
# Vector 60 Occ=0.000000D+00 E= 6.442452D-01
# MO Center= 2.4D-01, -1.3D-01, 1.4D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -10.867511 2 C s 14 10.438606 1 C s
# 10 9.325340 1 C s 72 8.108460 3 C s
# 68 -7.213490 3 C s 39 6.966649 2 C s
# 40 4.260614 2 C px 70 -3.364612 3 C py
# 110 -3.030860 6 H s 130 -2.866893 8 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.902351D-01
# MO Center= -5.8D-01, 2.4D-01, -1.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.174756 3 C s 14 -12.874646 1 C s
# 43 -11.993007 2 C s 10 5.112119 1 C s
# 68 -3.913327 3 C s 120 3.522063 7 H s
# 130 3.399645 8 H s 11 3.177893 1 C px
# 44 -3.031115 2 C px 75 -2.793102 3 C pz
#
# Vector 62 Occ=0.000000D+00 E= 7.324201D-01
# MO Center= 2.7D-02, 2.2D-01, -3.8D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.431926 2 C s 39 -14.968839 2 C s
# 14 -14.476915 1 C s 72 -14.471169 3 C s
# 10 9.576743 1 C s 35 4.278773 2 C s
# 40 3.751961 2 C px 68 3.726995 3 C s
# 15 -3.372733 1 C px 140 -3.240758 9 H s
#
# Vector 63 Occ=0.000000D+00 E= 7.793914D-01
# MO Center= -4.2D-02, 4.6D-02, -2.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.031768 2 C s 39 -4.828202 2 C s
# 14 -3.848771 1 C s 72 -3.741571 3 C s
# 10 2.598433 1 C s 68 2.455087 3 C s
# 12 -1.953008 1 C py 69 1.774881 3 C px
# 99 -1.640252 5 H s 41 1.571766 2 C py
#
# Vector 64 Occ=0.000000D+00 E= 7.879085D-01
# MO Center= -1.3D-01, 2.2D-01, 2.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -6.215740 2 C s 14 5.694503 1 C s
# 39 4.792090 2 C s 10 -3.485811 1 C s
# 72 2.229913 3 C s 42 1.880874 2 C pz
# 13 -1.784660 1 C pz 70 -1.511753 3 C py
# 6 1.254307 1 C s 110 -1.248202 6 H s
#
# Vector 65 Occ=0.000000D+00 E= 8.391926D-01
# MO Center= -4.9D-01, 3.2D-02, 5.0D-03, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -2.940897 3 C s 68 2.910500 3 C s
# 43 2.864956 2 C s 10 -1.915766 1 C s
# 42 -1.146208 2 C pz 40 -1.053199 2 C px
# 45 -0.978816 2 C py 150 -0.931190 10 H s
# 13 0.914342 1 C pz 69 0.681360 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.028697D-01
# MO Center= 2.6D-01, -3.6D-01, 4.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.532293 3 C s 43 -3.137562 2 C s
# 68 -2.860809 3 C s 10 2.613969 1 C s
# 69 1.865010 3 C px 70 1.868117 3 C py
# 89 1.785645 4 H s 41 -1.359576 2 C py
# 91 -1.289377 4 H s 73 -1.159501 3 C px
#
# Vector 67 Occ=0.000000D+00 E= 9.242136D-01
# MO Center= 3.0D-01, -4.2D-01, 3.8D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.838793 2 C s 69 2.551002 3 C px
# 40 -2.366405 2 C px 72 -2.291743 3 C s
# 10 -2.185630 1 C s 99 -1.886085 5 H s
# 101 1.654071 5 H s 73 -1.462871 3 C px
# 44 1.361371 2 C px 70 1.219090 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 9.354321D-01
# MO Center= 2.2D-01, -1.1D-01, 4.4D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.709892 2 C s 43 -1.611754 2 C s
# 41 -1.524940 2 C py 71 1.389967 3 C pz
# 42 1.332075 2 C pz 10 -0.917028 1 C s
# 13 -0.878021 1 C pz 119 0.820952 7 H s
# 101 0.790665 5 H s 109 -0.784832 6 H s
#
# Vector 69 Occ=0.000000D+00 E= 9.677170D-01
# MO Center= 3.9D-01, -4.2D-01, 4.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.175211 2 C s 39 2.683557 2 C s
# 72 -2.376346 3 C s 10 -1.808758 1 C s
# 11 -1.218362 1 C px 40 -1.218858 2 C px
# 44 1.136389 2 C px 74 -1.137418 3 C py
# 109 -1.067410 6 H s 35 -1.044422 2 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.008860D+00
# MO Center= -1.1D-02, -1.5D-01, 4.3D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.503550 2 C s 14 3.147811 1 C s
# 43 -2.341055 2 C s 12 1.871663 1 C py
# 41 -1.772422 2 C py 10 -1.544372 1 C s
# 129 1.431358 8 H s 56 -1.406939 2 C dyy
# 35 -1.360667 2 C s 139 1.293783 9 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.047605D+00
# MO Center= 4.8D-02, 1.5D-01, -1.2D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.518877 3 C s 39 -4.411195 2 C s
# 41 2.521428 2 C py 69 -1.926257 3 C px
# 71 -1.701605 3 C pz 73 1.668177 3 C px
# 64 -1.453631 3 C s 13 -1.432934 1 C pz
# 10 1.384299 1 C s 40 1.387706 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.071904D+00
# MO Center= 3.8D-01, -1.1D-01, 4.4D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.025950 2 C s 10 -4.389638 1 C s
# 14 2.368797 1 C s 68 -2.336815 3 C s
# 70 -1.575918 3 C py 6 1.548219 1 C s
# 41 1.460996 2 C py 35 -1.423030 2 C s
# 72 -1.429554 3 C s 140 -1.378917 9 H s
#
# Vector 73 Occ=0.000000D+00 E= 1.121568D+00
# MO Center= -4.6D-01, 1.3D-01, -2.3D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.576056 1 C s 43 -3.542075 2 C s
# 14 3.263649 1 C s 68 3.085517 3 C s
# 39 -2.851765 2 C s 6 -2.798650 1 C s
# 29 -2.373858 1 C dzz 40 -2.201129 2 C px
# 27 -2.086254 1 C dyy 41 1.652381 2 C py
#
# Vector 74 Occ=0.000000D+00 E= 1.130684D+00
# MO Center= -5.3D-01, 1.9D-01, -2.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.743726 2 C s 42 5.125606 2 C pz
# 68 -5.026214 3 C s 13 -3.979284 1 C pz
# 72 2.948341 3 C s 70 -2.168415 3 C py
# 119 1.920799 7 H s 149 1.869139 10 H s
# 12 -1.822313 1 C py 43 -1.613664 2 C s
#
# Vector 75 Occ=0.000000D+00 E= 1.154593D+00
# MO Center= -2.1D-01, 1.9D-01, -1.1D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.505529 2 C s 43 -3.513855 2 C s
# 42 3.322695 2 C pz 72 3.135060 3 C s
# 12 2.742565 1 C py 41 -2.550757 2 C py
# 64 -2.261924 3 C s 45 2.113664 2 C py
# 82 -1.961934 3 C dxx 87 -1.320626 3 C dzz
#
# Vector 76 Occ=0.000000D+00 E= 1.169941D+00
# MO Center= -3.1D-01, 2.9D-01, -2.0D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.302534 3 C s 64 -2.452555 3 C s
# 82 -1.711990 3 C dxx 85 -1.550284 3 C dyy
# 87 -1.424663 3 C dzz 120 1.382435 7 H s
# 72 -1.230133 3 C s 12 -1.069737 1 C py
# 10 -1.004684 1 C s 39 -0.980057 2 C s
#
# Vector 77 Occ=0.000000D+00 E= 1.196257D+00
# MO Center= -6.7D-02, 1.6D-02, -1.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.624002 1 C s 41 -3.071032 2 C py
# 72 2.582160 3 C s 68 -2.477901 3 C s
# 43 -2.106923 2 C s 29 -1.778360 1 C dzz
# 11 1.668840 1 C px 139 1.519130 9 H s
# 6 -1.481640 1 C s 42 -1.486841 2 C pz
#
# Vector 78 Occ=0.000000D+00 E= 1.210527D+00
# MO Center= -2.2D-01, 7.5D-02, -1.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.360490 3 C s 10 -3.905868 1 C s
# 43 -3.833161 2 C s 64 -2.840199 3 C s
# 14 2.799415 1 C s 87 -1.918086 3 C dzz
# 6 1.907252 1 C s 27 1.730965 1 C dyy
# 85 -1.663758 3 C dyy 82 -1.655287 3 C dxx
#
# Vector 79 Occ=0.000000D+00 E= 1.221469D+00
# MO Center= 9.1D-02, -2.1D-02, 7.6D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.195615 3 C s 43 -3.558631 2 C s
# 14 3.421408 1 C s 39 -2.598315 2 C s
# 71 -2.582014 3 C pz 41 2.097560 2 C py
# 149 2.050907 10 H s 45 -1.585668 2 C py
# 141 1.542447 9 H s 69 -1.482188 3 C px
#
# Vector 80 Occ=0.000000D+00 E= 1.254408D+00
# MO Center= -4.0D-01, -4.7D-02, 9.1D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.078565 1 C s 39 -4.504226 2 C s
# 11 4.078410 1 C px 43 -3.703565 2 C s
# 6 -2.878635 1 C s 68 2.701742 3 C s
# 27 -2.593187 1 C dyy 72 2.372060 3 C s
# 29 -2.251129 1 C dzz 71 -1.688254 3 C pz
#
# Vector 81 Occ=0.000000D+00 E= 1.283950D+00
# MO Center= 2.5D-01, -1.2D-03, 7.5D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.763240 1 C s 40 3.721502 2 C px
# 43 -3.191571 2 C s 14 2.080080 1 C s
# 11 2.027383 1 C px 90 -1.845443 4 H s
# 24 1.767867 1 C dxx 73 -1.540711 3 C px
# 72 1.527987 3 C s 39 -1.509716 2 C s
#
# Vector 82 Occ=0.000000D+00 E= 1.305681D+00
# MO Center= -3.2D-01, 5.7D-03, -2.3D-02, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.189195 3 C s 39 -9.246840 2 C s
# 72 -5.517962 3 C s 10 -3.586872 1 C s
# 69 -2.721604 3 C px 71 -2.698980 3 C pz
# 41 2.557675 2 C py 42 -2.404448 2 C pz
# 13 -2.248183 1 C pz 14 2.186496 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.341517D+00
# MO Center= -2.1D-01, 2.7D-01, -3.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.009232 2 C px 39 -2.543553 2 C s
# 10 2.207355 1 C s 58 1.649870 2 C dzz
# 44 -1.636043 2 C px 54 1.466344 2 C dxy
# 85 -1.444270 3 C dyy 24 1.387417 1 C dxx
# 120 -1.287111 7 H s 150 1.232720 10 H s
#
# Vector 84 Occ=0.000000D+00 E= 1.360329D+00
# MO Center= 2.8D-01, 1.5D-01, -1.8D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.614477 2 C s 43 -4.503138 2 C s
# 35 -3.367963 2 C s 40 -2.663314 2 C px
# 56 -2.597371 2 C dyy 53 -2.147809 2 C dxx
# 58 -1.829768 2 C dzz 57 -1.807065 2 C dyz
# 109 1.717760 6 H s 14 1.626757 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.388855D+00
# MO Center= -3.7D-01, 1.9D-01, -5.1D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.536183 2 C s 99 2.426772 5 H s
# 82 -2.303123 3 C dxx 41 -2.044455 2 C py
# 14 -1.919477 1 C s 11 -1.854178 1 C px
# 64 -1.749391 3 C s 110 1.565724 6 H s
# 150 -1.531058 10 H s 24 -1.455345 1 C dxx
#
# Vector 86 Occ=0.000000D+00 E= 1.409826D+00
# MO Center= 1.1D-01, -1.8D-01, 3.6D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.032794 3 C s 10 3.474943 1 C s
# 64 -3.037280 3 C s 87 -2.682331 3 C dzz
# 39 -2.548381 2 C s 109 2.313674 6 H s
# 82 -2.153418 3 C dxx 29 -2.110779 1 C dzz
# 85 -2.115464 3 C dyy 72 -1.968641 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.421511D+00
# MO Center= 3.0D-01, 2.4D-01, 1.7D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.231838 2 C s 43 3.548139 2 C s
# 72 -2.629905 3 C s 140 -2.466258 9 H s
# 11 -2.420247 1 C px 41 2.431540 2 C py
# 100 1.956316 5 H s 58 -1.806959 2 C dzz
# 24 -1.790717 1 C dxx 69 -1.694498 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.456518D+00
# MO Center= 1.5D-01, -1.5D-01, 7.7D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.787335 1 C s 43 -5.127182 2 C s
# 39 -5.038070 2 C s 29 -3.611639 1 C dzz
# 6 -3.542357 1 C s 119 3.408169 7 H s
# 72 2.869623 3 C s 89 -2.151132 4 H s
# 24 -2.116773 1 C dxx 28 -1.843530 1 C dyz
#
# Vector 89 Occ=0.000000D+00 E= 1.460091D+00
# MO Center= -5.5D-01, 2.6D-01, 1.8D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 4.525069 2 C s 43 3.573892 2 C s
# 14 -2.799580 1 C s 119 2.677523 7 H s
# 13 -2.354219 1 C pz 27 2.172320 1 C dyy
# 10 -2.145810 1 C s 120 2.018771 7 H s
# 129 -1.965311 8 H s 109 -1.904274 6 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.468142D+00
# MO Center= 1.1D-01, 1.0D-01, -2.1D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.896909 2 C s 10 -6.192518 1 C s
# 68 -3.434455 3 C s 43 3.229062 2 C s
# 58 -2.780991 2 C dzz 35 -2.518568 2 C s
# 83 -2.297602 3 C dxy 57 2.093690 2 C dyz
# 110 1.929683 6 H s 72 -1.603507 3 C s
#
# Vector 91 Occ=0.000000D+00 E= 1.479202D+00
# MO Center= -2.6D-01, 8.0D-04, -2.8D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.988426 2 C s 10 -5.275895 1 C s
# 72 -3.987241 3 C s 129 -2.526992 8 H s
# 27 2.499233 1 C dyy 89 -2.306396 4 H s
# 28 2.160722 1 C dyz 6 2.086266 1 C s
# 90 -1.886948 4 H s 12 -1.742438 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.506164D+00
# MO Center= 4.3D-01, -4.0D-01, 4.5D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -7.881752 2 C s 10 7.764522 1 C s
# 68 7.423709 3 C s 6 -4.085691 1 C s
# 27 -3.633621 1 C dyy 56 3.651735 2 C dyy
# 35 3.578867 2 C s 129 3.410404 8 H s
# 24 -2.603229 1 C dxx 53 2.341188 2 C dxx
#
# Vector 93 Occ=0.000000D+00 E= 1.524879D+00
# MO Center= 1.3D-01, 1.9D-01, -2.2D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.994706 2 C s 14 -8.643961 1 C s
# 68 -6.423771 3 C s 39 5.184269 2 C s
# 10 3.370168 1 C s 6 -3.082589 1 C s
# 40 2.823162 2 C px 140 -2.596232 9 H s
# 15 -2.370143 1 C px 150 -2.161003 10 H s
#
# Vector 94 Occ=0.000000D+00 E= 1.556534D+00
# MO Center= 2.1D-01, 2.2D-02, -1.6D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.178036 2 C s 72 -9.746532 3 C s
# 10 6.635859 1 C s 68 5.913531 3 C s
# 39 -5.842570 2 C s 35 5.163984 2 C s
# 149 -4.331757 10 H s 58 4.241234 2 C dzz
# 85 -3.449856 3 C dyy 89 3.423351 4 H s
#
# Vector 95 Occ=0.000000D+00 E= 1.570456D+00
# MO Center= -3.2D-01, 1.3D-01, -5.6D-03, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.368301 1 C s 68 -5.199261 3 C s
# 39 -3.219851 2 C s 72 3.146300 3 C s
# 14 3.126306 1 C s 43 -2.385001 2 C s
# 110 -1.938552 6 H s 120 -1.899106 7 H s
# 25 -1.869661 1 C dxy 119 -1.853867 7 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.598883D+00
# MO Center= -4.9D-01, 4.6D-02, -2.4D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.558154 1 C s 139 -3.813899 9 H s
# 54 3.461648 2 C dxy 25 3.347951 1 C dxy
# 39 -3.329678 2 C s 43 2.869546 2 C s
# 56 2.644935 2 C dyy 35 2.424290 2 C s
# 6 -2.264648 1 C s 27 -2.267038 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 1.636515D+00
# MO Center= -5.0D-01, 1.8D-01, -2.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.010358 2 C s 14 9.350737 1 C s
# 35 -5.526104 2 C s 43 -4.655571 2 C s
# 6 4.351693 1 C s 56 -4.052300 2 C dyy
# 58 -4.032941 2 C dzz 68 -4.005955 3 C s
# 53 -3.942467 2 C dxx 109 -3.207870 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.701672D+00
# MO Center= 1.6D-03, -3.6D-01, 1.8D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.321566 2 C s 99 5.330252 5 H s
# 72 -5.074040 3 C s 82 -4.761259 3 C dxx
# 39 -4.263568 2 C s 68 4.085387 3 C s
# 64 -3.929325 3 C s 56 3.675455 2 C dyy
# 139 -3.463034 9 H s 35 3.214302 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.753913D+00
# MO Center= 2.2D-01, 1.4D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.289747 2 C s 55 -4.284358 2 C dxz
# 72 -4.115900 3 C s 89 -4.100079 4 H s
# 26 -3.429462 1 C dxz 68 3.333084 3 C s
# 83 2.939883 3 C dxy 42 -2.631021 2 C pz
# 6 2.463574 1 C s 85 2.457093 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.590152D+00
# MO Center= -7.5D-01, 2.1D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.683741 8 H s 119 2.499914 7 H s
# 139 -2.155201 9 H s 149 1.811394 10 H s
# 12 -1.754455 1 C py 41 1.699368 2 C py
# 13 -1.245551 1 C pz 16 1.196319 1 C py
# 42 1.077890 2 C pz 45 -1.017316 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.665583D+00
# MO Center= -4.4D-01, 2.9D-01, -1.4D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.073259 2 C s 72 -5.011809 3 C s
# 39 -4.071167 2 C s 109 -3.156049 6 H s
# 99 -2.419510 5 H s 14 -2.088768 1 C s
# 139 1.431738 9 H s 13 -1.376949 1 C pz
# 74 -1.324504 3 C py 68 1.313430 3 C s
#
# Vector 102 Occ=0.000000D+00 E= 2.731828D+00
# MO Center= 6.3D-01, -5.2D-01, 4.3D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.358775 4 H s 72 2.885953 3 C s
# 99 2.615472 5 H s 64 -2.293310 3 C s
# 39 -2.215652 2 C s 82 -1.442753 3 C dxx
# 10 1.431714 1 C s 43 -1.320372 2 C s
# 85 -1.304983 3 C dyy 70 1.249897 3 C py
#
# Vector 103 Occ=0.000000D+00 E= 2.757145D+00
# MO Center= 4.9D-01, -2.6D-01, 2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.638481 1 C s 43 -2.611501 2 C s
# 39 2.504581 2 C s 109 2.076668 6 H s
# 149 -2.028985 10 H s 10 -1.982622 1 C s
# 119 1.356482 7 H s 99 -1.059273 5 H s
# 71 0.861910 3 C pz 67 -0.825607 3 C pz
#
# Vector 104 Occ=0.000000D+00 E= 2.814828D+00
# MO Center= 4.3D-01, -2.9D-01, 3.4D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.395059 2 C s 89 -3.343158 4 H s
# 14 -3.243790 1 C s 139 3.229709 9 H s
# 129 -1.875966 8 H s 99 1.853528 5 H s
# 72 -1.824893 3 C s 109 -1.658316 6 H s
# 69 -1.620736 3 C px 73 1.508413 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.871918D+00
# MO Center= 2.2D-01, 4.8D-02, 6.4D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 -1.920585 5 H s 14 1.907235 1 C s
# 149 -1.891463 10 H s 109 1.852312 6 H s
# 43 -1.770091 2 C s 139 1.767351 9 H s
# 41 -1.733992 2 C py 69 1.653247 3 C px
# 119 1.654954 7 H s 73 -1.271384 3 C px
#
# Vector 106 Occ=0.000000D+00 E= 2.881379D+00
# MO Center= 7.5D-02, 3.7D-01, -6.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.597208 10 H s 43 2.955991 2 C s
# 139 2.872800 9 H s 39 -2.700372 2 C s
# 119 -1.794767 7 H s 109 1.386922 6 H s
# 99 -1.210031 5 H s 148 -1.177095 10 H s
# 13 1.164509 1 C pz 35 -1.168207 2 C s
#
# Vector 107 Occ=0.000000D+00 E= 2.929533D+00
# MO Center= -1.1D-01, -1.1D-01, 2.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.859061 1 C s 43 -4.054171 2 C s
# 99 3.496699 5 H s 129 3.054408 8 H s
# 119 3.035093 7 H s 64 -2.555501 3 C s
# 10 -1.949029 1 C s 35 1.913054 2 C s
# 53 1.756356 2 C dxx 6 -1.740090 1 C s
#
# Vector 108 Occ=0.000000D+00 E= 3.005824D+00
# MO Center= -3.9D-02, -7.6D-02, 1.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.079421 4 H s 129 -2.089699 8 H s
# 119 -1.591473 7 H s 10 1.415832 1 C s
# 64 -1.396423 3 C s 149 -1.214025 10 H s
# 6 1.189085 1 C s 99 1.145158 5 H s
# 86 1.112509 3 C dyz 109 -1.072441 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.094829D+00
# MO Center= 8.0D-02, 5.4D-02, -3.9D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.486412 2 C s 72 -2.407437 3 C s
# 109 -2.346206 6 H s 14 -1.779354 1 C s
# 89 -1.628281 4 H s 99 -1.565528 5 H s
# 86 -1.056687 3 C dyz 68 0.907709 3 C s
# 13 -0.876398 1 C pz 64 0.877155 3 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.190254D+00
# MO Center= -5.8D-01, 1.2D-01, -2.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 1.844008 7 H s 39 -1.259841 2 C s
# 13 -1.223696 1 C pz 129 -1.157479 8 H s
# 109 -1.074181 6 H s 26 0.996281 1 C dxz
# 149 0.995620 10 H s 72 -0.907831 3 C s
# 28 -0.892664 1 C dyz 41 0.895741 2 C py
#
# Vector 111 Occ=0.000000D+00 E= 3.218657D+00
# MO Center= -3.9D-01, -5.9D-02, -2.1D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 1.327304 3 C s 129 -1.295035 8 H s
# 43 -1.203180 2 C s 25 1.196623 1 C dxy
# 109 1.199109 6 H s 39 1.153891 2 C s
# 10 -0.924315 1 C s 19 -0.908626 1 C dxy
# 119 0.899104 7 H s 12 -0.877819 1 C py
#
# Vector 112 Occ=0.000000D+00 E= 3.245978D+00
# MO Center= 2.7D-01, -3.7D-04, -8.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 2.255429 4 H s 139 1.741255 9 H s
# 129 1.439657 8 H s 10 -1.027923 1 C s
# 39 -1.012249 2 C s 149 -1.013101 10 H s
# 70 0.896219 3 C py 42 -0.864822 2 C pz
# 41 -0.839062 2 C py 83 -0.825297 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.289825D+00
# MO Center= 5.0D-01, -2.1D-01, 2.6D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.722980 1 C s 43 -1.415441 2 C s
# 84 1.387791 3 C dxz 39 -1.344879 2 C s
# 119 -1.288591 7 H s 14 1.274250 1 C s
# 149 -1.112259 10 H s 78 -0.968524 3 C dxz
# 40 0.824347 2 C px 53 0.749549 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.311786D+00
# MO Center= 6.0D-01, -4.3D-01, 3.4D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.962102 1 C s 68 -1.763958 3 C s
# 72 1.501701 3 C s 64 1.282705 3 C s
# 83 -1.128586 3 C dxy 6 -1.106722 1 C s
# 77 1.106517 3 C dxy 40 1.024311 2 C px
# 82 0.952903 3 C dxx 27 -0.882846 1 C dyy
#
# Vector 115 Occ=0.000000D+00 E= 3.374398D+00
# MO Center= 5.4D-01, -3.6D-01, 4.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.732007 1 C s 149 -1.578008 10 H s
# 42 -1.395438 2 C pz 41 -1.087380 2 C py
# 39 -0.963208 2 C s 99 0.963961 5 H s
# 129 -0.932026 8 H s 40 0.870206 2 C px
# 79 -0.764350 3 C dyy 100 -0.750280 5 H s
#
# Vector 116 Occ=0.000000D+00 E= 3.416041D+00
# MO Center= 3.0D-01, -2.4D-01, 3.5D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.319123 3 C s 39 -2.369606 2 C s
# 72 -2.373936 3 C s 10 -2.215142 1 C s
# 42 -2.112481 2 C pz 6 1.464908 1 C s
# 149 -1.321008 10 H s 43 1.225863 2 C s
# 27 1.156138 1 C dyy 69 -1.098329 3 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.454636D+00
# MO Center= -3.9D-01, 2.2D-01, -2.8D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.460046 2 C s 10 -5.255311 1 C s
# 11 -3.601291 1 C px 40 -3.378572 2 C px
# 53 1.738309 2 C dxx 7 -1.713227 1 C px
# 24 -1.656795 1 C dxx 36 -1.452176 2 C px
# 72 -1.339301 3 C s 44 1.275509 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.479955D+00
# MO Center= -2.9D-01, 2.7D-02, -9.2D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.803592 5 H s 10 -1.601075 1 C s
# 129 -1.512021 8 H s 89 1.365958 4 H s
# 83 -1.271862 3 C dxy 25 1.238646 1 C dxy
# 8 -1.231288 1 C py 149 -1.187529 10 H s
# 64 -1.154301 3 C s 65 -1.130977 3 C px
#
# Vector 119 Occ=0.000000D+00 E= 3.492534D+00
# MO Center= 1.1D-01, -1.8D-01, 2.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.867585 3 C s 39 -2.350939 2 C s
# 41 2.144245 2 C py 129 -1.726163 8 H s
# 66 1.465985 3 C py 71 -1.338478 3 C pz
# 27 1.313799 1 C dyy 6 1.297935 1 C s
# 38 -1.212064 2 C pz 109 -1.200952 6 H s
#
# Vector 120 Occ=0.000000D+00 E= 3.545090D+00
# MO Center= -6.4D-01, 2.2D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.048122 3 C s 43 -2.582628 2 C s
# 42 1.793872 2 C pz 13 -1.596598 1 C pz
# 139 1.539244 9 H s 26 -1.528563 1 C dxz
# 99 1.492651 5 H s 28 -1.270553 1 C dyz
# 37 -1.259953 2 C py 41 -1.235473 2 C py
#
# Vector 121 Occ=0.000000D+00 E= 3.563346D+00
# MO Center= -6.3D-01, 2.6D-01, -1.8D-01, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.578359 7 H s 9 -2.209732 1 C pz
# 129 -1.907917 8 H s 8 -1.662761 1 C py
# 72 1.586297 3 C s 13 -1.552336 1 C pz
# 57 -1.446284 2 C dyz 127 -1.185621 7 H pz
# 41 -1.026704 2 C py 89 1.018655 4 H s
#
# Vector 122 Occ=0.000000D+00 E= 3.577745D+00
# MO Center= 9.1D-03, 1.3D-01, -2.5D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.815341 9 H s 41 -2.496207 2 C py
# 37 -2.072317 2 C py 149 -1.989223 10 H s
# 89 1.397935 4 H s 72 1.248708 3 C s
# 129 1.222520 8 H s 12 1.195437 1 C py
# 69 1.157197 3 C px 38 -1.096794 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 3.633478D+00
# MO Center= -1.7D-01, 2.5D-01, -2.7D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.603221 2 C dxy 109 -2.545963 6 H s
# 28 -1.927766 1 C dyz 9 -1.673307 1 C pz
# 149 -1.482783 10 H s 25 1.362929 1 C dxy
# 58 1.336283 2 C dzz 35 1.260201 2 C s
# 6 1.218978 1 C s 139 -1.203912 9 H s
#
# Vector 124 Occ=0.000000D+00 E= 3.648594D+00
# MO Center= 5.0D-02, 8.1D-02, -8.6D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.754396 2 C s 68 -2.376122 3 C s
# 129 -2.022667 8 H s 149 -1.912271 10 H s
# 55 1.884280 2 C dxz 54 -1.777094 2 C dxy
# 70 -1.620966 3 C py 43 1.590215 2 C s
# 40 1.581840 2 C px 58 1.579723 2 C dzz
#
# Vector 125 Occ=0.000000D+00 E= 3.651388D+00
# MO Center= -3.2D-02, 1.4D-01, -2.7D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -3.091448 9 H s 119 -2.937498 7 H s
# 6 2.836881 1 C s 56 2.503374 2 C dyy
# 29 2.363764 1 C dzz 35 2.198995 2 C s
# 40 2.079593 2 C px 14 -1.886422 1 C s
# 109 -1.545606 6 H s 39 1.475833 2 C s
#
# Vector 126 Occ=0.000000D+00 E= 3.673381D+00
# MO Center= -4.6D-01, 2.3D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.167158 6 H s 129 -2.787447 8 H s
# 28 2.274880 1 C dyz 8 -2.205444 1 C py
# 9 1.732851 1 C pz 25 1.719146 1 C dxy
# 12 -1.577605 1 C py 57 -1.429943 2 C dyz
# 26 -1.400717 1 C dxz 119 -1.228359 7 H s
#
# Vector 127 Occ=0.000000D+00 E= 3.766720D+00
# MO Center= -1.6D-01, -1.0D-02, 1.1D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.607209 2 C s 99 -3.623067 5 H s
# 82 2.979853 3 C dxx 64 2.448581 3 C s
# 72 -2.418507 3 C s 57 1.931320 2 C dyz
# 119 1.688328 7 H s 89 -1.665897 4 H s
# 84 1.338249 3 C dxz 109 1.295463 6 H s
#
# Vector 128 Occ=0.000000D+00 E= 3.799781D+00
# MO Center= 3.7D-01, 3.2D-02, 7.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.307795 4 H s 55 3.096681 2 C dxz
# 85 -2.342303 3 C dyy 83 -2.295609 3 C dxy
# 149 2.238728 10 H s 64 -1.941034 3 C s
# 84 1.553760 3 C dxz 66 1.363968 3 C py
# 109 1.323358 6 H s 35 -1.232411 2 C s
#
# Vector 129 Occ=0.000000D+00 E= 3.827330D+00
# MO Center= -1.0D+00, 1.2D-01, -1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.125198 2 C s 99 -2.246979 5 H s
# 72 -2.144473 3 C s 82 1.622090 3 C dxx
# 64 1.278638 3 C s 14 -1.167004 1 C s
# 39 -1.089582 2 C s 65 1.001104 3 C px
# 84 0.974929 3 C dxz 57 0.844084 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.887864D+00
# MO Center= -2.4D-02, 2.0D-01, -3.6D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.535711 2 C s 14 -5.356483 1 C s
# 72 -2.039672 3 C s 11 1.552376 1 C px
# 40 1.359360 2 C px 140 -1.342941 9 H s
# 7 1.305924 1 C px 15 -1.280193 1 C px
# 36 1.174848 2 C px 139 -1.136344 9 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.945895D+00
# MO Center= 2.7D-01, 6.0D-02, -6.0D-03, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.210701 5 H s 139 -1.142497 9 H s
# 37 0.994816 2 C py 149 0.909792 10 H s
# 65 -0.796556 3 C px 39 0.774191 2 C s
# 26 0.736195 1 C dxz 82 -0.701466 3 C dxx
# 58 -0.661753 2 C dzz 146 0.640670 9 H py
#
# Vector 132 Occ=0.000000D+00 E= 3.949384D+00
# MO Center= 5.3D-01, -4.8D-01, 3.3D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.559072 2 C s 72 -1.462798 3 C s
# 14 -1.000818 1 C s 139 -0.946096 9 H s
# 41 0.763907 2 C py 39 0.746954 2 C s
# 10 -0.682050 1 C s 104 -0.637567 5 H pz
# 84 -0.623060 3 C dxz 9 -0.612792 1 C pz
#
# Vector 133 Occ=0.000000D+00 E= 3.983996D+00
# MO Center= 6.9D-01, -3.7D-01, 3.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.359692 2 C s 103 -0.640800 5 H py
# 139 -0.640045 9 H s 14 -0.628801 1 C s
# 94 -0.628337 4 H pz 26 -0.613141 1 C dxz
# 97 0.576721 4 H pz 106 0.563399 5 H py
# 119 0.541898 7 H s 37 0.517468 2 C py
#
# Vector 134 Occ=0.000000D+00 E= 3.991212D+00
# MO Center= 7.8D-01, -5.9D-01, 5.3D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.774283 1 C s 43 -0.963357 2 C s
# 39 -0.773347 2 C s 82 0.722017 3 C dxx
# 99 -0.666630 5 H s 78 0.629759 3 C dxz
# 94 0.623346 4 H pz 57 0.570227 2 C dyz
# 89 -0.566221 4 H s 107 0.563186 5 H pz
#
# Vector 135 Occ=0.000000D+00 E= 4.006078D+00
# MO Center= 5.5D-01, 1.1D-01, 2.3D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.765882 2 C s 14 1.738501 1 C s
# 43 -1.468163 2 C s 89 1.174909 4 H s
# 83 -1.156546 3 C dxy 64 -0.823819 3 C s
# 85 -0.823116 3 C dyy 99 0.794037 5 H s
# 35 -0.696861 2 C s 58 -0.667969 2 C dzz
#
# Vector 136 Occ=0.000000D+00 E= 4.055535D+00
# MO Center= -4.3D-01, 2.1D-01, -3.1D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.115292 2 C dxz 43 -1.097757 2 C s
# 14 1.074744 1 C s 99 0.844891 5 H s
# 84 -0.793554 3 C dxz 109 -0.785263 6 H s
# 44 0.689561 2 C px 57 -0.629393 2 C dyz
# 112 -0.618014 6 H px 68 -0.614795 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.067329D+00
# MO Center= -5.4D-01, 2.4D-01, -2.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.294282 1 C s 41 0.797562 2 C py
# 150 0.707670 10 H s 43 -0.696993 2 C s
# 140 -0.696299 9 H s 145 0.674177 9 H px
# 42 0.649098 2 C pz 45 0.631875 2 C py
# 54 -0.628808 2 C dxy 135 0.616072 8 H px
#
# Vector 138 Occ=0.000000D+00 E= 4.116697D+00
# MO Center= 2.6D-01, -7.3D-02, 4.7D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.329751 2 C s 68 -2.136392 3 C s
# 35 -1.214491 2 C s 43 -1.133223 2 C s
# 70 -0.996740 3 C py 71 0.996201 3 C pz
# 72 0.855461 3 C s 64 0.811936 3 C s
# 42 0.799354 2 C pz 12 -0.764479 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.139490D+00
# MO Center= -7.8D-01, 1.5D-01, -2.8D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.086485 1 C s 28 -0.869089 1 C dyz
# 40 -0.873413 2 C px 72 -0.767056 3 C s
# 70 0.700502 3 C py 13 0.695824 1 C pz
# 11 -0.691140 1 C px 99 0.673172 5 H s
# 109 -0.662187 6 H s 137 -0.631936 8 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.147957D+00
# MO Center= -8.9D-01, 9.9D-02, -4.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 -1.113047 1 C s 41 -1.077150 2 C py
# 13 1.056551 1 C pz 72 1.011552 3 C s
# 68 -0.917097 3 C s 39 0.720707 2 C s
# 116 -0.684633 6 H py 139 0.671553 9 H s
# 11 0.666124 1 C px 71 0.648223 3 C pz
#
# Vector 141 Occ=0.000000D+00 E= 4.178822D+00
# MO Center= 8.2D-02, 2.3D-01, -2.0D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.089775 2 C s 39 1.924249 2 C s
# 72 -1.811032 3 C s 42 -1.277818 2 C pz
# 14 1.195559 1 C s 10 -1.079420 1 C s
# 11 -0.939543 1 C px 89 0.928902 4 H s
# 109 -0.868287 6 H s 83 -0.852263 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.221945D+00
# MO Center= -4.8D-02, 1.3D-01, -2.6D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.461193 2 C s 10 -1.813365 1 C s
# 68 -1.723810 3 C s 41 -1.191994 2 C py
# 69 1.085460 3 C px 14 -0.933519 1 C s
# 42 0.928719 2 C pz 35 -0.915192 2 C s
# 40 -0.878687 2 C px 12 0.871957 1 C py
#
# Vector 143 Occ=0.000000D+00 E= 4.248482D+00
# MO Center= -7.2D-02, 2.6D-01, -3.3D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.226950 2 C s 68 -2.609109 3 C s
# 14 1.406587 1 C s 43 1.288745 2 C s
# 99 1.160782 5 H s 11 -1.033555 1 C px
# 42 1.015252 2 C pz 83 -0.908418 3 C dxy
# 89 0.891377 4 H s 41 -0.818409 2 C py
#
# Vector 144 Occ=0.000000D+00 E= 4.334906D+00
# MO Center= -8.0D-01, 2.2D-01, -3.0D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.939313 1 C s 99 1.446829 5 H s
# 43 1.382714 2 C s 82 -1.302322 3 C dxx
# 14 1.260252 1 C s 129 -1.217408 8 H s
# 40 -1.201753 2 C px 119 -1.165841 7 H s
# 109 -1.120389 6 H s 7 -1.092747 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.540475D+00
# MO Center= 2.8D-01, -1.7D-01, 1.4D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.448004 2 C s 72 -2.213800 3 C s
# 68 2.105409 3 C s 14 1.508674 1 C s
# 89 -1.391920 4 H s 99 -1.329403 5 H s
# 83 1.071839 3 C dxy 39 -1.026604 2 C s
# 150 -0.891285 10 H s 140 -0.826793 9 H s
#
# Vector 146 Occ=0.000000D+00 E= 4.820604D+00
# MO Center= -7.5D-02, -4.8D-02, -1.2D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.313523 2 C s 14 -1.993709 1 C s
# 36 -1.565942 2 C px 7 -1.350804 1 C px
# 39 -1.121148 2 C s 24 -0.942017 1 C dxx
# 68 0.907060 3 C s 6 -0.878686 1 C s
# 53 0.816478 2 C dxx 40 -0.739872 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.937530D+00
# MO Center= 5.3D-01, -1.3D-01, -1.1D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.580831 2 C s 72 -2.249641 3 C s
# 14 -2.152583 1 C s 35 1.315114 2 C s
# 38 1.197994 2 C pz 64 -1.200974 3 C s
# 58 1.052259 2 C dzz 10 0.991173 1 C s
# 82 -0.969411 3 C dxx 56 0.941647 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.027216D+00
# MO Center= 1.1D+00, -7.6D-01, 8.2D-01, r^2= 1.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.099866 5 H s 65 1.059275 3 C px
# 90 -1.004056 4 H s 73 -0.856145 3 C px
# 102 0.859460 5 H px 66 0.779808 3 C py
# 78 0.759379 3 C dxz 93 0.737291 4 H py
# 89 0.694374 4 H s 79 -0.560609 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.060907D+00
# MO Center= -9.6D-02, 3.4D-01, -3.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.222931 2 C py 139 -1.162881 9 H s
# 149 0.964751 10 H s 8 0.924294 1 C py
# 129 0.816766 8 H s 143 0.789727 9 H py
# 54 0.712217 2 C dxy 140 0.662917 9 H s
# 45 -0.608511 2 C py 133 0.608819 8 H py
#
# Vector 150 Occ=0.000000D+00 E= 5.107274D+00
# MO Center= -1.3D+00, 5.8D-01, -2.3D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.040235 2 C s 72 -2.211900 3 C s
# 9 -1.466902 1 C pz 39 -1.115581 2 C s
# 22 -1.090451 1 C dyz 55 -1.024894 2 C dxz
# 20 0.962811 1 C dxz 109 -0.932765 6 H s
# 119 0.851615 7 H s 124 -0.803949 7 H pz
#
# Vector 151 Occ=0.000000D+00 E= 5.111867D+00
# MO Center= -6.1D-01, 1.8D-01, -3.7D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.636178 2 C s 8 1.187270 1 C py
# 72 -1.069285 3 C s 19 -0.821555 1 C dxy
# 54 0.731605 2 C dxy 133 0.730140 8 H py
# 109 -0.709209 6 H s 129 0.645519 8 H s
# 140 -0.620832 9 H s 143 -0.559361 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.744528D+00
# MO Center= 7.7D-01, -3.8D-01, 4.3D-01, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 6.085464 3 C s 68 4.862692 3 C s
# 39 3.703001 2 C s 35 3.114115 2 C s
# 76 -2.759057 3 C dxx 79 -2.767935 3 C dyy
# 81 -2.760607 3 C dzz 10 -2.106134 1 C s
# 82 -1.986412 3 C dxx 87 -1.983001 3 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.827009D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 7.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.048668 1 C s 6 6.491669 1 C s
# 18 -3.135676 1 C dxx 21 -3.148055 1 C dyy
# 23 -3.147095 1 C dzz 29 -2.501808 1 C dzz
# 24 -2.465196 1 C dxx 27 -2.474372 1 C dyy
# 2 -1.785291 1 C s 35 1.435852 2 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.851315D+00
# MO Center= 5.0D-01, 5.2D-02, -8.0D-02, r^2= 1.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.769319 2 C s 35 5.181064 2 C s
# 68 -4.648241 3 C s 64 -2.856263 3 C s
# 50 -2.740351 2 C dyy 47 -2.722353 2 C dxx
# 52 -2.733808 2 C dzz 56 -2.466779 2 C dyy
# 53 -2.424302 2 C dxx 58 -2.387212 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.473931D+01
# MO Center= 8.9D-01, -5.2D-01, 5.8D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.939109 3 C s 64 5.822167 3 C s
# 60 -4.206186 3 C s 81 -2.563325 3 C dzz
# 79 -2.549087 3 C dyy 76 -2.535183 3 C dxx
# 87 -2.438233 3 C dzz 39 2.421014 2 C s
# 59 2.383241 3 C s 72 -2.337412 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.509991D+01
# MO Center= -1.0D+00, 2.7D-01, -2.8D-01, r^2= 8.6D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.176824 1 C s 6 5.658481 1 C s
# 2 -4.322558 1 C s 24 -2.672097 1 C dxx
# 18 -2.646172 1 C dxx 21 -2.629782 1 C dyy
# 23 -2.626726 1 C dzz 29 -2.565581 1 C dzz
# 27 -2.528405 1 C dyy 1 2.434606 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543542D+01
# MO Center= 3.0D-01, 2.0D-01, -2.5D-01, r^2= 8.8D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.922882 2 C s 35 4.717771 2 C s
# 31 -4.178257 2 C s 10 -4.071035 1 C s
# 68 -4.032681 3 C s 53 -2.971707 2 C dxx
# 56 -2.939729 2 C dyy 58 -2.848455 2 C dzz
# 50 -2.559549 2 C dyy 52 -2.559590 2 C dzz
#
#
# DFT Final Beta Molecular Orbital Analysis
# -----------------------------------------
#
# Vector 1 Occ=1.000000D+00 E=-1.017505D+01
# MO Center= 3.6D-01, 2.7D-01, -3.4D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 30 0.565163 2 C s 31 0.452960 2 C s
# 39 0.071859 2 C s 35 0.029084 2 C s
#
# Vector 2 Occ=1.000000D+00 E=-1.016426D+01
# MO Center= 9.7D-01, -6.1D-01, 7.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 59 0.565357 3 C s 60 0.453671 3 C s
# 68 0.054800 3 C s 64 0.031665 3 C s
#
# Vector 3 Occ=1.000000D+00 E=-1.016001D+01
# MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 2.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 1 0.565153 1 C s 2 0.453136 1 C s
# 10 0.063575 1 C s 6 0.032262 1 C s
#
# Vector 4 Occ=1.000000D+00 E=-7.786448D-01
# MO Center= -4.3D-02, 1.4D-01, -1.8D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 0.348925 2 C s 6 0.269673 1 C s
# 64 0.192779 3 C s 31 -0.128816 2 C s
# 39 0.119419 2 C s 2 -0.099304 1 C s
# 10 0.094145 1 C s 30 -0.086356 2 C s
# 68 0.082484 3 C s 60 -0.071917 3 C s
#
# Vector 5 Occ=1.000000D+00 E=-6.628823D-01
# MO Center= -2.3D-01, -3.2D-02, 5.5D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.326572 1 C s 64 -0.291640 3 C s
# 10 0.153038 1 C s 68 -0.139171 3 C s
# 2 -0.120260 1 C s 35 -0.111440 2 C s
# 60 0.107185 3 C s 36 -0.095120 2 C px
# 109 0.086778 6 H s 1 -0.080188 1 C s
#
# Vector 6 Occ=1.000000D+00 E=-5.721688D-01
# MO Center= 4.4D-01, -1.9D-01, 1.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 -0.270274 3 C s 35 0.264419 2 C s
# 68 -0.152136 3 C s 6 -0.131490 1 C s
# 89 -0.119518 4 H s 39 0.118894 2 C s
# 60 0.098038 3 C s 139 0.098420 9 H s
# 88 -0.096862 4 H s 149 0.095320 10 H s
#
# Vector 7 Occ=1.000000D+00 E=-4.553592D-01
# MO Center= 2.2D-01, 5.5D-02, 5.5D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.170596 2 C py 99 0.150090 5 H s
# 8 0.142340 1 C py 65 0.134513 3 C px
# 139 0.133119 9 H s 33 0.120490 2 C py
# 61 0.103848 3 C px 4 0.102803 1 C py
# 89 -0.099685 4 H s 98 0.099188 5 H s
#
# Vector 8 Occ=1.000000D+00 E=-4.372239D-01
# MO Center= -2.5D-01, 1.9D-01, -2.0D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 9 0.195651 1 C pz 38 0.188838 2 C pz
# 5 0.141306 1 C pz 109 -0.134985 6 H s
# 34 0.129788 2 C pz 149 -0.128808 10 H s
# 119 0.124938 7 H s 13 0.117420 1 C pz
# 99 -0.115041 5 H s 65 -0.114164 3 C px
#
# Vector 9 Occ=1.000000D+00 E=-4.064454D-01
# MO Center= -8.5D-02, -3.6D-01, 1.6D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.195695 4 H s 66 -0.161769 3 C py
# 129 -0.154913 8 H s 8 0.153196 1 C py
# 36 -0.132774 2 C px 88 0.129787 4 H s
# 62 -0.121617 3 C py 7 0.117243 1 C px
# 4 0.109552 1 C py 128 -0.110066 8 H s
#
# Vector 10 Occ=1.000000D+00 E=-3.591351D-01
# MO Center= -2.7D-01, 1.3D-01, -1.1D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 36 -0.197776 2 C px 7 0.191067 1 C px
# 8 -0.142886 1 C py 32 -0.132335 2 C px
# 119 -0.130771 7 H s 3 0.129977 1 C px
# 40 -0.128848 2 C px 11 0.123295 1 C px
# 99 0.118620 5 H s 149 -0.108444 10 H s
#
# Vector 11 Occ=1.000000D+00 E=-3.510930D-01
# MO Center= -3.1D-01, 1.9D-01, -2.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.184227 2 C pz 9 0.175060 1 C pz
# 109 -0.171042 6 H s 13 0.128398 1 C pz
# 42 -0.127867 2 C pz 5 0.127063 1 C pz
# 66 -0.126220 3 C py 34 -0.124770 2 C pz
# 119 0.125239 7 H s 108 -0.121467 6 H s
#
# Vector 12 Occ=1.000000D+00 E=-3.417806D-01
# MO Center= -2.1D-02, 1.4D-01, -9.0D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 0.186280 9 H s 37 0.155492 2 C py
# 129 0.143920 8 H s 138 0.133031 9 H s
# 7 -0.130300 1 C px 36 0.128730 2 C px
# 99 -0.114642 5 H s 41 0.112581 2 C py
# 33 0.110979 2 C py 8 -0.107713 1 C py
#
# Vector 13 Occ=0.000000D+00 E=-6.541331D-02
# MO Center= 8.7D-01, -5.3D-01, 6.8D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.292031 3 C pz 75 0.278692 3 C pz
# 14 -0.238450 1 C s 67 0.227070 3 C pz
# 70 0.222243 3 C py 74 0.222828 3 C py
# 150 0.220972 10 H s 69 -0.173285 3 C px
# 66 0.161486 3 C py 63 0.160218 3 C pz
#
# Vector 14 Occ=0.000000D+00 E=-3.745708D-03
# MO Center= -6.7D-02, 1.6D-01, -3.6D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.469434 1 C s 72 1.030501 3 C s
# 151 -1.030383 10 H s 101 -0.969007 5 H s
# 121 -0.884199 7 H s 43 0.864977 2 C s
# 111 -0.867435 6 H s 131 -0.767090 8 H s
# 141 -0.701370 9 H s 44 0.493807 2 C px
#
# Vector 15 Occ=0.000000D+00 E= 1.600887D-02
# MO Center= 1.0D-01, 1.8D-01, 9.5D-02, r^2= 1.8D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.285780 1 C s 43 -4.754847 2 C s
# 101 2.363216 5 H s 111 -1.573333 6 H s
# 131 -1.521933 8 H s 73 -1.223201 3 C px
# 151 1.014680 10 H s 44 0.790914 2 C px
# 121 -0.782108 7 H s 141 0.721184 9 H s
#
# Vector 16 Occ=0.000000D+00 E= 1.795110D-02
# MO Center= 2.8D-01, -5.4D-01, 3.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 5.407523 2 C s 72 -3.233444 3 C s
# 14 -2.320788 1 C s 91 2.221813 4 H s
# 141 -1.699143 9 H s 111 -1.235977 6 H s
# 151 -1.022112 10 H s 101 0.861664 5 H s
# 121 0.745974 7 H s 15 -0.689093 1 C px
#
# Vector 17 Occ=0.000000D+00 E= 2.486838D-02
# MO Center= -8.2D-02, 3.4D-01, -4.8D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 151 3.141308 10 H s 43 -2.403570 2 C s
# 141 -2.074343 9 H s 14 1.966611 1 C s
# 121 -1.970398 7 H s 45 1.235013 2 C py
# 46 0.937554 2 C pz 131 0.821263 8 H s
# 72 0.678896 3 C s 101 -0.648586 5 H s
#
# Vector 18 Occ=0.000000D+00 E= 4.491020D-02
# MO Center= -1.3D-01, 3.3D-01, 5.7D-02, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.496190 2 C s 72 -6.050612 3 C s
# 14 -4.043853 1 C s 111 3.530502 6 H s
# 101 3.486419 5 H s 141 -2.679751 9 H s
# 91 -1.952893 4 H s 74 -1.932210 3 C py
# 46 1.248442 2 C pz 121 -1.179490 7 H s
#
# Vector 19 Occ=0.000000D+00 E= 5.252367D-02
# MO Center= -3.1D-01, -4.1D-01, 2.6D-01, r^2= 2.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 4.978325 4 H s 101 -3.981687 5 H s
# 111 3.639093 6 H s 73 2.986529 3 C px
# 72 -2.896414 3 C s 121 -2.909455 7 H s
# 141 2.486534 9 H s 17 2.261546 1 C pz
# 131 -2.068616 8 H s 151 -2.022334 10 H s
#
# Vector 20 Occ=0.000000D+00 E= 5.704905D-02
# MO Center= -7.9D-01, -2.7D-01, 3.2D-02, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 131 4.385491 8 H s 121 -3.690970 7 H s
# 151 -2.996460 10 H s 141 2.950218 9 H s
# 16 1.627486 1 C py 46 -1.453973 2 C pz
# 45 -1.337621 2 C py 17 0.954738 1 C pz
# 72 0.951695 3 C s 43 -0.802590 2 C s
#
# Vector 21 Occ=0.000000D+00 E= 7.635641D-02
# MO Center= -5.5D-02, 1.2D-01, -9.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.042031 2 C s 72 -7.273787 3 C s
# 14 -4.965399 1 C s 46 3.461190 2 C pz
# 45 -3.016312 2 C py 44 -1.830911 2 C px
# 75 1.571081 3 C pz 17 -1.555431 1 C pz
# 73 1.490703 3 C px 16 1.446354 1 C py
#
# Vector 22 Occ=0.000000D+00 E= 9.343343D-02
# MO Center= -4.6D-01, -4.5D-02, 2.6D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.140051 2 C s 14 -6.427721 1 C s
# 72 -5.105570 3 C s 15 -3.851421 1 C px
# 44 -2.568625 2 C px 141 2.473547 9 H s
# 73 1.844674 3 C px 121 -1.835638 7 H s
# 45 -1.742001 2 C py 46 1.682172 2 C pz
#
# Vector 23 Occ=0.000000D+00 E= 1.013451D-01
# MO Center= 5.5D-01, -1.6D-01, 9.2D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 13.744502 2 C s 14 -9.173695 1 C s
# 72 -7.132695 3 C s 75 3.359686 3 C pz
# 15 -2.797054 1 C px 141 2.066835 9 H s
# 101 -1.731443 5 H s 46 1.710735 2 C pz
# 74 -1.710922 3 C py 151 1.693961 10 H s
#
# Vector 24 Occ=0.000000D+00 E= 1.086647D-01
# MO Center= 2.5D-01, 6.8D-01, -3.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.833831 3 C s 46 -2.503123 2 C pz
# 91 -2.256731 4 H s 44 -2.028993 2 C px
# 45 2.013134 2 C py 111 -1.930677 6 H s
# 131 1.815806 8 H s 101 1.763995 5 H s
# 43 -1.481786 2 C s 17 1.397223 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 1.234730D-01
# MO Center= -4.7D-01, 6.3D-02, -5.0D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.770968 2 C s 14 7.233413 1 C s
# 131 -4.202352 8 H s 101 -2.827590 5 H s
# 16 -2.286215 1 C py 111 -2.082047 6 H s
# 15 -1.587910 1 C px 68 -1.563223 3 C s
# 74 -1.442520 3 C py 10 -1.403684 1 C s
#
# Vector 26 Occ=0.000000D+00 E= 1.276487D-01
# MO Center= 3.3D-01, 5.8D-02, 2.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.018551 2 C s 14 6.155406 1 C s
# 72 -5.829629 3 C s 131 5.438939 8 H s
# 44 5.266033 2 C px 16 4.362395 1 C py
# 45 -4.284551 2 C py 75 4.223851 3 C pz
# 121 -3.616309 7 H s 91 -3.315459 4 H s
#
# Vector 27 Occ=0.000000D+00 E= 1.329587D-01
# MO Center= -1.2D-01, -5.3D-01, 1.1D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.517064 1 C s 44 6.756755 2 C px
# 43 -6.545254 2 C s 15 6.283268 1 C px
# 91 -4.982840 4 H s 74 -4.454667 3 C py
# 121 3.357469 7 H s 46 3.110940 2 C pz
# 131 2.601211 8 H s 111 2.305258 6 H s
#
# Vector 28 Occ=0.000000D+00 E= 1.355311D-01
# MO Center= 1.4D-01, -5.3D-02, 1.6D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 19.022137 2 C s 72 -13.944542 3 C s
# 14 -5.729794 1 C s 141 -4.337390 9 H s
# 121 3.876622 7 H s 151 -3.468421 10 H s
# 17 -2.837246 1 C pz 91 2.608907 4 H s
# 44 2.504390 2 C px 101 2.320513 5 H s
#
# Vector 29 Occ=0.000000D+00 E= 1.402339D-01
# MO Center= 6.8D-02, 4.6D-01, -1.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 28.116858 1 C s 43 -17.372644 2 C s
# 44 10.839932 2 C px 72 -9.429677 3 C s
# 15 5.726048 1 C px 74 -4.007118 3 C py
# 111 -3.758024 6 H s 101 3.668645 5 H s
# 73 -3.603778 3 C px 17 -3.363816 1 C pz
#
# Vector 30 Occ=0.000000D+00 E= 1.474136D-01
# MO Center= 1.0D-01, -5.7D-03, -5.1D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.801205 1 C s 43 -10.358910 2 C s
# 151 6.100124 10 H s 141 -4.748534 9 H s
# 45 3.655195 2 C py 46 3.512605 2 C pz
# 44 2.520385 2 C px 91 2.483179 4 H s
# 121 -2.291720 7 H s 15 2.168239 1 C px
#
# Vector 31 Occ=0.000000D+00 E= 1.617515D-01
# MO Center= 9.3D-01, -2.7D-01, 5.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 13.126086 1 C s 72 -8.385798 3 C s
# 101 -8.393980 5 H s 73 8.163176 3 C px
# 45 -6.548892 2 C py 91 6.211120 4 H s
# 43 -6.086625 2 C s 141 5.421222 9 H s
# 15 4.080780 1 C px 74 3.242991 3 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.680509D-01
# MO Center= -4.8D-01, 1.4D-01, -1.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 38.119683 2 C s 72 -32.191318 3 C s
# 111 7.623572 6 H s 14 -6.689925 1 C s
# 46 6.216005 2 C pz 75 5.355185 3 C pz
# 74 -4.817458 3 C py 45 -4.697425 2 C py
# 73 4.003165 3 C px 17 3.792621 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.791005D-01
# MO Center= 3.8D-01, -5.9D-01, 1.3D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 -11.325315 2 C s 14 10.411174 1 C s
# 91 5.029743 4 H s 101 -4.373896 5 H s
# 72 4.090759 3 C s 73 3.920060 3 C px
# 74 3.319315 3 C py 68 3.252493 3 C s
# 100 -2.554552 5 H s 15 2.355517 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.874920D-01
# MO Center= -5.9D-01, -2.4D-01, 2.8D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.724679 2 C s 14 -5.440847 1 C s
# 151 3.791779 10 H s 141 -3.345650 9 H s
# 45 3.305092 2 C py 131 -3.130623 8 H s
# 121 3.075596 7 H s 72 -3.045099 3 C s
# 46 3.006802 2 C pz 68 -2.286837 3 C s
#
# Vector 35 Occ=0.000000D+00 E= 1.974555D-01
# MO Center= -4.7D-01, 1.9D-01, 2.2D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.613903 3 C s 14 -6.713124 1 C s
# 46 -4.490069 2 C pz 43 -4.356056 2 C s
# 44 -4.377370 2 C px 74 3.779102 3 C py
# 15 -2.886710 1 C px 75 -2.737575 3 C pz
# 68 -2.363486 3 C s 45 2.275818 2 C py
#
# Vector 36 Occ=0.000000D+00 E= 2.106775D-01
# MO Center= -3.8D-01, -1.7D-02, -3.0D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -14.239745 3 C s 43 13.027041 2 C s
# 73 3.536235 3 C px 46 3.273337 2 C pz
# 121 -2.436133 7 H s 75 2.371394 3 C pz
# 45 -2.347458 2 C py 17 2.310814 1 C pz
# 130 -2.183369 8 H s 110 2.101993 6 H s
#
# Vector 37 Occ=0.000000D+00 E= 2.443336D-01
# MO Center= -2.2D-01, -5.3D-02, -1.9D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.824917 2 C s 14 -21.352216 1 C s
# 72 -12.014895 3 C s 44 -6.343012 2 C px
# 73 5.540780 3 C px 15 -5.474801 1 C px
# 45 -4.298198 2 C py 101 -3.850427 5 H s
# 150 -3.232339 10 H s 75 2.980623 3 C pz
#
# Vector 38 Occ=0.000000D+00 E= 2.632153D-01
# MO Center= 2.5D-01, 1.2D-01, 1.5D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 28.335008 2 C s 14 -22.879449 1 C s
# 72 -12.060093 3 C s 10 -5.414866 1 C s
# 74 -5.010118 3 C py 46 4.938441 2 C pz
# 73 -4.886831 3 C px 101 4.534002 5 H s
# 39 3.996160 2 C s 140 -3.951757 9 H s
#
# Vector 39 Occ=0.000000D+00 E= 2.846821D-01
# MO Center= -1.5D-01, 3.9D-02, 3.8D-03, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 17.330599 1 C s 72 -10.520543 3 C s
# 39 -6.119615 2 C s 10 5.640466 1 C s
# 44 5.133836 2 C px 46 4.182284 2 C pz
# 74 -3.796524 3 C py 130 -3.247227 8 H s
# 68 3.219233 3 C s 75 2.853077 3 C pz
#
# Vector 40 Occ=0.000000D+00 E= 3.041021D-01
# MO Center= -6.2D-02, -1.1D-01, -1.5D-02, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 21.890313 2 C s 72 -14.753555 3 C s
# 14 -9.476603 1 C s 73 6.578500 3 C px
# 10 -6.503397 1 C s 45 -4.920237 2 C py
# 75 4.274914 3 C pz 101 -3.869745 5 H s
# 111 3.597083 6 H s 90 3.165680 4 H s
#
# Vector 41 Occ=0.000000D+00 E= 3.312905D-01
# MO Center= 2.1D-01, 3.2D-01, -5.3D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 41.851646 2 C s 72 -22.023580 3 C s
# 39 7.201924 2 C s 150 -5.883065 10 H s
# 140 -5.568086 9 H s 68 -4.163662 3 C s
# 151 -3.588183 10 H s 141 -3.323685 9 H s
# 75 3.164522 3 C pz 120 -3.066132 7 H s
#
# Vector 42 Occ=0.000000D+00 E= 4.073305D-01
# MO Center= -3.0D-01, 2.5D-01, -3.7D-01, r^2= 7.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.099298 2 C s 14 4.913558 1 C s
# 10 4.198938 1 C s 35 -2.510683 2 C s
# 6 -1.998913 1 C s 44 1.984807 2 C px
# 120 -1.825253 7 H s 130 -1.626627 8 H s
# 43 -1.553682 2 C s 58 -1.393441 2 C dzz
#
# Vector 43 Occ=0.000000D+00 E= 4.191714D-01
# MO Center= 2.1D-01, -3.0D-02, 5.7D-03, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 10.522581 2 C s 68 -7.229269 3 C s
# 72 -7.021366 3 C s 64 2.838417 3 C s
# 14 -2.772360 1 C s 46 2.432285 2 C pz
# 130 -1.938433 8 H s 111 1.915728 6 H s
# 45 -1.775156 2 C py 82 1.616254 3 C dxx
#
# Vector 44 Occ=0.000000D+00 E= 4.272937D-01
# MO Center= -6.0D-01, 3.9D-01, -3.2D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.514727 3 C s 120 2.351123 7 H s
# 140 2.052276 9 H s 141 2.007197 9 H s
# 150 -1.819049 10 H s 72 -1.773628 3 C s
# 130 -1.778194 8 H s 45 -1.707343 2 C py
# 16 -1.508653 1 C py 46 -1.453441 2 C pz
#
# Vector 45 Occ=0.000000D+00 E= 4.341253D-01
# MO Center= -1.8D-01, -6.2D-02, 1.3D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.662642 1 C s 72 4.054292 3 C s
# 91 3.928856 4 H s 74 3.708148 3 C py
# 43 -3.660535 2 C s 101 -3.092803 5 H s
# 73 3.072196 3 C px 110 -2.708012 6 H s
# 90 2.510021 4 H s 100 -2.319516 5 H s
#
# Vector 46 Occ=0.000000D+00 E= 4.852854D-01
# MO Center= -4.6D-01, 2.6D-01, -2.6D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.717172 1 C s 39 -4.097265 2 C s
# 45 -3.943552 2 C py 46 -3.012047 2 C pz
# 16 2.992150 1 C py 6 -2.288496 1 C s
# 68 2.212099 3 C s 141 2.159802 9 H s
# 151 -2.123251 10 H s 140 2.008227 9 H s
#
# Vector 47 Occ=0.000000D+00 E= 4.954605D-01
# MO Center= 9.4D-01, -6.6D-01, 9.4D-01, r^2= 6.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 11.875710 3 C s 10 5.386788 1 C s
# 39 -4.960714 2 C s 68 -3.179087 3 C s
# 43 -2.940439 2 C s 101 -2.602604 5 H s
# 100 -2.559866 5 H s 44 -1.794165 2 C px
# 90 -1.712090 4 H s 64 1.673874 3 C s
#
# Vector 48 Occ=0.000000D+00 E= 5.151781D-01
# MO Center= 1.2D-01, -3.4D-01, 9.9D-02, r^2= 7.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 11.006487 1 C s 39 -9.999459 2 C s
# 68 7.409976 3 C s 14 -5.788836 1 C s
# 72 -4.174187 3 C s 43 3.773278 2 C s
# 6 -3.141524 1 C s 35 2.984818 2 C s
# 64 -2.831505 3 C s 150 2.616286 10 H s
#
# Vector 49 Occ=0.000000D+00 E= 5.353088D-01
# MO Center= -3.2D-01, 1.1D-01, -5.1D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 7.507319 1 C s 68 7.009718 3 C s
# 43 -5.805672 2 C s 44 4.531891 2 C px
# 39 -4.072776 2 C s 17 -2.760896 1 C pz
# 73 -2.614648 3 C px 111 -2.284322 6 H s
# 101 2.247490 5 H s 141 -2.196273 9 H s
#
# Vector 50 Occ=0.000000D+00 E= 5.520295D-01
# MO Center= -5.4D-02, 3.0D-01, 2.1D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 12.852802 1 C s 39 -6.011139 2 C s
# 72 5.816679 3 C s 68 -4.540597 3 C s
# 6 -3.587298 1 C s 43 -2.868604 2 C s
# 73 -2.641129 3 C px 45 2.587765 2 C py
# 14 -2.311339 1 C s 141 -2.171079 9 H s
#
# Vector 51 Occ=0.000000D+00 E= 5.551837D-01
# MO Center= -1.5D-01, -2.0D-01, -6.5D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.093415 3 C s 72 -2.201843 3 C s
# 111 2.025272 6 H s 13 -1.897040 1 C pz
# 43 -1.867463 2 C s 42 -1.857817 2 C pz
# 41 -1.754877 2 C py 10 1.667734 1 C s
# 140 1.530016 9 H s 121 -1.518374 7 H s
#
# Vector 52 Occ=0.000000D+00 E= 5.628852D-01
# MO Center= 5.2D-01, 4.7D-01, -4.3D-01, r^2= 6.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.823487 2 C s 72 -6.178393 3 C s
# 39 5.927995 2 C s 68 2.858690 3 C s
# 131 -2.407579 8 H s 140 -2.305875 9 H s
# 46 1.943360 2 C pz 35 -1.898118 2 C s
# 150 -1.876052 10 H s 40 1.809329 2 C px
#
# Vector 53 Occ=0.000000D+00 E= 5.662526D-01
# MO Center= -1.1D+00, 4.5D-01, -3.1D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.812850 1 C s 43 -3.766301 2 C s
# 44 3.129942 2 C px 11 -3.055155 1 C px
# 40 -2.796066 2 C px 12 2.776841 1 C py
# 15 2.600736 1 C px 68 2.486177 3 C s
# 111 2.462077 6 H s 110 -2.363174 6 H s
#
# Vector 54 Occ=0.000000D+00 E= 5.777712D-01
# MO Center= -2.4D-01, -1.1D-02, -3.5D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.077618 1 C s 43 -4.601143 2 C s
# 39 -3.412030 2 C s 91 -3.427436 4 H s
# 73 -3.001702 3 C px 14 2.896310 1 C s
# 72 2.834602 3 C s 110 -2.777874 6 H s
# 44 2.684663 2 C px 101 2.376664 5 H s
#
# Vector 55 Occ=0.000000D+00 E= 5.860620D-01
# MO Center= -8.5D-01, 1.6D-01, -2.6D-01, r^2= 6.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 16.732471 2 C s 43 10.942553 2 C s
# 68 -7.403631 3 C s 72 -5.902909 3 C s
# 35 -4.240108 2 C s 140 -3.610199 9 H s
# 11 -3.547211 1 C px 14 -3.383358 1 C s
# 150 -2.854582 10 H s 130 -2.492853 8 H s
#
# Vector 56 Occ=0.000000D+00 E= 5.936929D-01
# MO Center= 6.6D-01, -2.7D-01, -7.5D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.199260 2 C s 14 -4.413020 1 C s
# 68 -2.950172 3 C s 39 2.520357 2 C s
# 42 -2.189519 2 C pz 72 -2.164843 3 C s
# 150 -1.756045 10 H s 100 1.700868 5 H s
# 151 1.600012 10 H s 46 1.564986 2 C pz
#
# Vector 57 Occ=0.000000D+00 E= 6.023248D-01
# MO Center= 4.1D-01, -3.4D-01, 3.4D-01, r^2= 6.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.493993 2 C s 121 2.353484 7 H s
# 72 2.117094 3 C s 13 1.761249 1 C pz
# 10 -1.748600 1 C s 71 1.716450 3 C pz
# 14 -1.615533 1 C s 151 -1.546268 10 H s
# 90 -1.255154 4 H s 110 1.219067 6 H s
#
# Vector 58 Occ=0.000000D+00 E= 6.192273D-01
# MO Center= 9.4D-01, -5.0D-01, 6.9D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 4.563240 5 H s 73 -4.037513 3 C px
# 90 -3.681938 4 H s 69 -2.858481 3 C px
# 46 2.597937 2 C pz 17 -2.240717 1 C pz
# 74 -2.209922 3 C py 45 2.177982 2 C py
# 10 -2.028943 1 C s 14 -1.970089 1 C s
#
# Vector 59 Occ=0.000000D+00 E= 6.375632D-01
# MO Center= 5.7D-01, -2.9D-01, 1.3D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 13.003848 2 C s 43 11.503632 2 C s
# 14 -10.805109 1 C s 68 -9.256459 3 C s
# 71 3.358151 3 C pz 72 3.198536 3 C s
# 150 -3.198196 10 H s 44 -2.839791 2 C px
# 69 2.740303 3 C px 41 -2.712913 2 C py
#
# Vector 60 Occ=0.000000D+00 E= 6.529297D-01
# MO Center= 1.5D-01, -2.0D-01, 1.8D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 14.223055 1 C s 43 -13.390411 2 C s
# 10 8.590108 1 C s 72 7.160210 3 C s
# 68 -5.818167 3 C s 39 5.686293 2 C s
# 40 3.551570 2 C px 130 -3.285863 8 H s
# 110 -3.108713 6 H s 120 -3.101870 7 H s
#
# Vector 61 Occ=0.000000D+00 E= 6.922292D-01
# MO Center= -5.0D-01, 2.2D-01, -1.5D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 14.337580 3 C s 14 -12.148306 1 C s
# 43 -12.201802 2 C s 10 6.012771 1 C s
# 68 -4.287827 3 C s 120 3.309087 7 H s
# 11 3.291529 1 C px 130 3.147144 8 H s
# 40 3.001404 2 C px 44 -2.957551 2 C px
#
# Vector 62 Occ=0.000000D+00 E= 7.363989D-01
# MO Center= 7.2D-02, 1.9D-01, -3.7D-01, r^2= 5.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 32.107891 2 C s 39 -14.738555 2 C s
# 72 -14.718169 3 C s 14 -13.571668 1 C s
# 10 9.280034 1 C s 35 4.238416 2 C s
# 68 3.929092 3 C s 40 3.639945 2 C px
# 140 -3.244652 9 H s 15 -3.222162 1 C px
#
# Vector 63 Occ=0.000000D+00 E= 7.834316D-01
# MO Center= -8.5D-02, 6.4D-02, -2.5D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.519194 2 C s 39 -4.462036 2 C s
# 72 -3.468164 3 C s 14 -3.350774 1 C s
# 10 2.479486 1 C s 68 2.305934 3 C s
# 12 -1.931975 1 C py 41 1.638659 2 C py
# 69 1.621439 3 C px 99 -1.507764 5 H s
#
# Vector 64 Occ=0.000000D+00 E= 7.896464D-01
# MO Center= -9.2D-02, 2.0D-01, 2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.806245 2 C s 14 -5.872918 1 C s
# 39 -5.211253 2 C s 10 3.775045 1 C s
# 72 -2.595963 3 C s 42 -1.837067 2 C pz
# 13 1.753408 1 C pz 70 1.508445 3 C py
# 6 -1.338638 1 C s 69 1.343089 3 C px
#
# Vector 65 Occ=0.000000D+00 E= 8.465202D-01
# MO Center= -6.5D-01, 8.5D-02, -2.0D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.500334 3 C s 43 2.467118 2 C s
# 72 -2.397515 3 C s 10 -1.575452 1 C s
# 42 -1.166823 2 C pz 40 -0.982748 2 C px
# 13 0.925479 1 C pz 150 -0.907513 10 H s
# 45 -0.869837 2 C py 69 0.827650 3 C px
#
# Vector 66 Occ=0.000000D+00 E= 9.109952D-01
# MO Center= 3.9D-01, -3.8D-01, 4.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 -3.274195 3 C s 43 3.032190 2 C s
# 10 -2.649287 1 C s 68 2.503828 3 C s
# 70 -2.042840 3 C py 69 -1.812508 3 C px
# 89 -1.818781 4 H s 41 1.339839 2 C py
# 91 1.293313 4 H s 73 1.105424 3 C px
#
# Vector 67 Occ=0.000000D+00 E= 9.298331D-01
# MO Center= 2.9D-01, -4.6D-01, 4.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.669437 2 C s 69 2.654383 3 C px
# 40 -2.310974 2 C px 72 -2.130692 3 C s
# 10 -1.967227 1 C s 99 -1.863690 5 H s
# 101 1.529385 5 H s 73 -1.349897 3 C px
# 44 1.254371 2 C px 70 1.224326 3 C py
#
# Vector 68 Occ=0.000000D+00 E= 9.426573D-01
# MO Center= 1.9D-01, -6.5D-02, -1.6D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 2.427867 2 C s 41 -1.728563 2 C py
# 43 -1.641319 2 C s 42 1.581770 2 C pz
# 71 1.480637 3 C pz 68 -1.417295 3 C s
# 73 -1.054845 3 C px 101 1.059442 5 H s
# 10 -1.025521 1 C s 13 -0.894821 1 C pz
#
# Vector 69 Occ=0.000000D+00 E= 9.760157D-01
# MO Center= 3.5D-01, -3.7D-01, 4.2D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.027562 2 C s 39 2.848292 2 C s
# 72 -2.247992 3 C s 10 -1.751249 1 C s
# 40 -1.331219 2 C px 11 -1.233577 1 C px
# 44 1.194972 2 C px 74 -1.154008 3 C py
# 68 -1.138234 3 C s 35 -1.116240 2 C s
#
# Vector 70 Occ=0.000000D+00 E= 1.016619D+00
# MO Center= -5.6D-02, -1.2D-01, 1.7D-02, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.584565 2 C s 14 2.760051 1 C s
# 43 -2.291025 2 C s 12 1.907743 1 C py
# 41 -1.751513 2 C py 56 -1.429329 2 C dyy
# 10 -1.414903 1 C s 35 -1.405438 2 C s
# 129 1.390833 8 H s 109 -1.238133 6 H s
#
# Vector 71 Occ=0.000000D+00 E= 1.052963D+00
# MO Center= 3.9D-02, 1.6D-01, -1.1D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 -5.054018 3 C s 39 4.637387 2 C s
# 41 -2.574281 2 C py 69 1.851009 3 C px
# 10 -1.721454 1 C s 71 1.689053 3 C pz
# 13 1.540208 1 C pz 73 -1.546136 3 C px
# 43 -1.347790 2 C s 40 -1.339777 2 C px
#
# Vector 72 Occ=0.000000D+00 E= 1.080095D+00
# MO Center= 3.9D-01, -7.3D-02, -1.0D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.865578 2 C s 10 -4.155256 1 C s
# 68 -2.219949 3 C s 14 2.106688 1 C s
# 41 1.768186 2 C py 70 -1.612941 3 C py
# 6 1.520159 1 C s 140 -1.486369 9 H s
# 35 -1.465666 2 C s 72 -1.383281 3 C s
#
# Vector 73 Occ=0.000000D+00 E= 1.123663D+00
# MO Center= -4.8D-01, 1.2D-01, -2.2D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.704958 1 C s 43 -3.467214 2 C s
# 14 3.168445 1 C s 68 3.164697 3 C s
# 39 -2.931427 2 C s 6 -2.840571 1 C s
# 29 -2.383913 1 C dzz 40 -2.195764 2 C px
# 27 -2.169066 1 C dyy 109 1.469721 6 H s
#
# Vector 74 Occ=0.000000D+00 E= 1.135065D+00
# MO Center= -5.3D-01, 2.2D-01, -2.6D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 5.271583 2 C s 42 5.173405 2 C pz
# 13 -4.028928 1 C pz 68 -3.982887 3 C s
# 72 2.839681 3 C s 70 -2.050253 3 C py
# 43 -2.007315 2 C s 119 1.810762 7 H s
# 149 1.817700 10 H s 12 -1.794462 1 C py
#
# Vector 75 Occ=0.000000D+00 E= 1.157292D+00
# MO Center= -3.5D-01, 2.3D-01, -3.4D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.603046 2 C s 43 -3.263880 2 C s
# 72 3.158952 3 C s 42 3.062762 2 C pz
# 12 2.967686 1 C py 41 -2.458638 2 C py
# 45 2.072965 2 C py 64 -1.840613 3 C s
# 82 -1.638359 3 C dxx 35 -1.262911 2 C s
#
# Vector 76 Occ=0.000000D+00 E= 1.176647D+00
# MO Center= -1.6D-01, 2.3D-01, -1.5D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.803746 3 C s 64 -2.498561 3 C s
# 82 -1.762790 3 C dxx 87 -1.531474 3 C dzz
# 85 -1.443722 3 C dyy 120 1.369985 7 H s
# 14 -1.196698 1 C s 26 -1.024764 1 C dxz
# 41 -1.014647 2 C py 119 -0.847575 7 H s
#
# Vector 77 Occ=0.000000D+00 E= 1.204760D+00
# MO Center= -1.3D-01, 2.8D-02, -1.1D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.244970 1 C s 72 2.499577 3 C s
# 41 -2.372562 2 C py 43 -2.351247 2 C s
# 11 2.053808 1 C px 29 -1.968644 1 C dzz
# 68 -1.962217 3 C s 6 -1.675268 1 C s
# 85 1.468382 3 C dyy 35 -1.452341 2 C s
#
# Vector 78 Occ=0.000000D+00 E= 1.217401D+00
# MO Center= -2.1D-01, 6.5D-02, -1.6D-01, r^2= 4.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 4.153473 3 C s 43 -3.557643 2 C s
# 10 -3.338473 1 C s 64 -2.587791 3 C s
# 41 -2.306189 2 C py 14 2.201275 1 C s
# 87 -1.881162 3 C dzz 45 1.831698 2 C py
# 39 1.777885 2 C s 6 1.695585 1 C s
#
# Vector 79 Occ=0.000000D+00 E= 1.225786D+00
# MO Center= 1.4D-01, -6.8D-02, 1.2D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 5.850208 3 C s 43 -3.827538 2 C s
# 14 3.668533 1 C s 71 -2.670501 3 C pz
# 39 -2.250463 2 C s 41 2.187598 2 C py
# 149 2.012238 10 H s 10 -1.946571 1 C s
# 64 -1.866205 3 C s 85 -1.813420 3 C dyy
#
# Vector 80 Occ=0.000000D+00 E= 1.262077D+00
# MO Center= -3.7D-01, -5.3D-02, 1.1D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.302632 1 C s 39 -4.252306 2 C s
# 11 4.148619 1 C px 43 -3.892761 2 C s
# 6 -2.857990 1 C s 27 -2.687587 1 C dyy
# 68 2.615486 3 C s 72 2.545597 3 C s
# 29 -2.158532 1 C dzz 35 -1.651790 2 C s
#
# Vector 81 Occ=0.000000D+00 E= 1.287849D+00
# MO Center= 2.6D-01, -2.4D-02, 9.6D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 3.759509 2 C px 10 3.271990 1 C s
# 43 -2.990157 2 C s 14 2.065975 1 C s
# 24 1.917643 1 C dxx 11 1.876102 1 C px
# 90 -1.834802 4 H s 39 -1.630803 2 C s
# 73 -1.501244 3 C px 100 1.464791 5 H s
#
# Vector 82 Occ=0.000000D+00 E= 1.313479D+00
# MO Center= -2.7D-01, -2.7D-02, 2.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 10.549772 3 C s 39 -8.997379 2 C s
# 72 -5.458625 3 C s 10 -4.059521 1 C s
# 69 -2.842624 3 C px 71 -2.812986 3 C pz
# 41 2.482875 2 C py 42 -2.451910 2 C pz
# 13 -2.222655 1 C pz 14 2.182498 1 C s
#
# Vector 83 Occ=0.000000D+00 E= 1.345729D+00
# MO Center= -2.2D-01, 3.4D-01, -3.7D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 40 4.192211 2 C px 39 -3.246418 2 C s
# 10 2.196150 1 C s 44 -1.765406 2 C px
# 58 1.769416 2 C dzz 24 1.435575 1 C dxx
# 85 -1.399147 3 C dyy 54 1.339854 2 C dxy
# 120 -1.291948 7 H s 14 -1.242000 1 C s
#
# Vector 84 Occ=0.000000D+00 E= 1.365544D+00
# MO Center= 2.8D-01, 1.1D-01, -1.2D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.540048 2 C s 43 -4.243425 2 C s
# 35 -3.227880 2 C s 56 -2.553414 2 C dyy
# 40 -2.260435 2 C px 53 -2.104756 2 C dxx
# 57 -1.810976 2 C dyz 58 -1.710430 2 C dzz
# 109 1.699042 6 H s 6 -1.389059 1 C s
#
# Vector 85 Occ=0.000000D+00 E= 1.392896D+00
# MO Center= -3.5D-01, 1.9D-01, -5.2D-01, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.409036 2 C s 99 2.452573 5 H s
# 82 -2.181957 3 C dxx 41 -2.138068 2 C py
# 14 -1.811023 1 C s 11 -1.766233 1 C px
# 64 -1.641950 3 C s 110 1.561166 6 H s
# 150 -1.548079 10 H s 12 -1.501248 1 C py
#
# Vector 86 Occ=0.000000D+00 E= 1.413968D+00
# MO Center= 7.0D-02, -1.8D-01, 3.2D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.867951 3 C s 10 3.283732 1 C s
# 64 -3.113150 3 C s 39 -2.772960 2 C s
# 87 -2.648481 3 C dzz 109 2.313765 6 H s
# 82 -2.140634 3 C dxx 29 -2.080914 1 C dzz
# 85 -2.085460 3 C dyy 72 -2.051613 3 C s
#
# Vector 87 Occ=0.000000D+00 E= 1.425807D+00
# MO Center= 3.1D-01, 2.3D-01, 2.8D-02, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.710777 2 C s 43 3.312801 2 C s
# 72 -2.536249 3 C s 140 -2.364585 9 H s
# 41 2.350648 2 C py 11 -2.268018 1 C px
# 100 2.009115 5 H s 24 -1.986924 1 C dxx
# 58 -1.756474 2 C dzz 69 -1.719376 3 C px
#
# Vector 88 Occ=0.000000D+00 E= 1.459551D+00
# MO Center= -7.6D-01, 7.4D-02, -1.6D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.375205 1 C s 119 4.365697 7 H s
# 29 -3.326243 1 C dzz 43 -2.571115 2 C s
# 13 -2.464026 1 C pz 72 2.464661 3 C s
# 6 -2.289976 1 C s 149 -2.264269 10 H s
# 28 -2.247156 1 C dyz 127 -2.022130 7 H pz
#
# Vector 89 Occ=0.000000D+00 E= 1.463561D+00
# MO Center= 4.1D-01, 4.9D-02, 4.2D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 8.236079 2 C s 43 6.241036 2 C s
# 10 -6.043232 1 C s 6 2.926617 1 C s
# 27 2.806266 1 C dyy 14 -2.752944 1 C s
# 100 -2.308109 5 H s 99 -2.257206 5 H s
# 69 1.933276 3 C px 109 -1.901325 6 H s
#
# Vector 90 Occ=0.000000D+00 E= 1.472239D+00
# MO Center= -3.9D-02, 2.2D-01, -3.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 -6.916946 2 C s 10 6.752976 1 C s
# 43 -3.512875 2 C s 68 2.919611 3 C s
# 58 2.485050 2 C dzz 35 2.382843 2 C s
# 110 -2.175499 6 H s 57 -2.116373 2 C dyz
# 72 2.017967 3 C s 83 1.998270 3 C dxy
#
# Vector 91 Occ=0.000000D+00 E= 1.481974D+00
# MO Center= -1.7D-01, -7.6D-02, 6.8D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.310191 2 C s 10 -4.391827 1 C s
# 72 -3.484323 3 C s 129 -2.757678 8 H s
# 27 2.469840 1 C dyy 89 -2.438667 4 H s
# 28 2.161226 1 C dyz 6 2.052414 1 C s
# 90 -2.005882 4 H s 12 -1.847645 1 C py
#
# Vector 92 Occ=0.000000D+00 E= 1.516093D+00
# MO Center= 2.8D-01, -3.6D-01, 3.6D-01, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.451182 1 C s 39 -6.698974 2 C s
# 68 5.683963 3 C s 6 -4.616663 1 C s
# 27 -3.911501 1 C dyy 56 3.897538 2 C dyy
# 35 3.825332 2 C s 129 3.565735 8 H s
# 24 -2.838004 1 C dxx 43 2.522359 2 C s
#
# Vector 93 Occ=0.000000D+00 E= 1.529269D+00
# MO Center= 3.7D-01, 9.9D-02, -1.3D-01, r^2= 4.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 11.120681 2 C s 14 -8.477871 1 C s
# 68 -7.527228 3 C s 39 6.940697 2 C s
# 140 -2.633098 9 H s 40 2.390050 2 C px
# 15 -2.312796 1 C px 150 -2.303358 10 H s
# 72 -2.227865 3 C s 6 -2.178846 1 C s
#
# Vector 94 Occ=0.000000D+00 E= 1.560322D+00
# MO Center= 1.5D-01, 4.2D-02, -1.4D-01, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 12.805087 2 C s 72 -9.504087 3 C s
# 10 7.122327 1 C s 39 -6.179309 2 C s
# 68 5.893436 3 C s 35 5.233938 2 C s
# 58 4.347083 2 C dzz 149 -4.335369 10 H s
# 53 3.477184 2 C dxx 85 -3.408050 3 C dyy
#
# Vector 95 Occ=0.000000D+00 E= 1.576214D+00
# MO Center= -2.3D-01, 1.2D-01, 1.7D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.447949 3 C s 10 -5.803916 1 C s
# 72 -3.618622 3 C s 14 -3.145207 1 C s
# 43 2.928044 2 C s 25 2.180455 1 C dxy
# 54 2.108904 2 C dxy 85 -2.027723 3 C dyy
# 119 2.032482 7 H s 110 1.848669 6 H s
#
# Vector 96 Occ=0.000000D+00 E= 1.602451D+00
# MO Center= -4.5D-01, 3.2D-03, -2.1D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.620072 1 C s 139 -3.740087 9 H s
# 54 3.347701 2 C dxy 25 3.198242 1 C dxy
# 68 -2.874519 3 C s 39 -2.806926 2 C s
# 43 2.588204 2 C s 56 2.593596 2 C dyy
# 35 2.221683 2 C s 27 -2.130603 1 C dyy
#
# Vector 97 Occ=0.000000D+00 E= 1.638543D+00
# MO Center= -4.5D-01, 1.6D-01, -2.4D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 17.005650 2 C s 14 9.279865 1 C s
# 35 -5.556965 2 C s 43 -4.779431 2 C s
# 6 4.309205 1 C s 56 -4.085141 2 C dyy
# 58 -4.073232 2 C dzz 53 -3.956845 2 C dxx
# 68 -3.684098 3 C s 109 -3.188872 6 H s
#
# Vector 98 Occ=0.000000D+00 E= 1.705403D+00
# MO Center= -7.4D-03, -3.6D-01, 1.8D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.324321 2 C s 99 5.310210 5 H s
# 72 -5.119677 3 C s 82 -4.766105 3 C dxx
# 68 4.188524 3 C s 39 -4.085510 2 C s
# 64 -3.874067 3 C s 56 3.611389 2 C dyy
# 139 -3.413833 9 H s 35 3.146486 2 C s
#
# Vector 99 Occ=0.000000D+00 E= 1.756947D+00
# MO Center= 2.3D-01, 1.3D-01, -1.1D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 6.228157 2 C s 55 -4.261051 2 C dxz
# 72 -4.121162 3 C s 89 -4.109074 4 H s
# 68 3.470808 3 C s 26 -3.422731 1 C dxz
# 83 2.972886 3 C dxy 42 -2.643099 2 C pz
# 6 2.423408 1 C s 85 2.415079 3 C dyy
#
# Vector 100 Occ=0.000000D+00 E= 2.592483D+00
# MO Center= -7.6D-01, 2.2D-01, -2.2D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.699742 8 H s 119 2.505210 7 H s
# 139 -2.173382 9 H s 12 -1.770584 1 C py
# 149 1.750720 10 H s 41 1.683462 2 C py
# 13 -1.235837 1 C pz 16 1.209611 1 C py
# 42 1.073364 2 C pz 45 -0.993959 2 C py
#
# Vector 101 Occ=0.000000D+00 E= 2.670102D+00
# MO Center= -4.9D-01, 3.1D-01, -1.5D-01, r^2= 4.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.011944 2 C s 72 -4.904706 3 C s
# 39 -4.252434 2 C s 109 -3.240622 6 H s
# 99 -2.300921 5 H s 14 -2.109269 1 C s
# 68 1.449862 3 C s 13 -1.436103 1 C pz
# 139 1.374304 9 H s 74 -1.364530 3 C py
#
# Vector 102 Occ=0.000000D+00 E= 2.744738D+00
# MO Center= 4.9D-01, -4.6D-01, 3.8D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.421813 4 H s 99 3.023269 5 H s
# 72 2.982160 3 C s 39 -2.543025 2 C s
# 64 -2.367761 3 C s 10 2.031389 1 C s
# 82 -1.536997 3 C dxx 14 -1.430212 1 C s
# 85 -1.331348 3 C dyy 109 -1.171147 6 H s
#
# Vector 103 Occ=0.000000D+00 E= 2.798276D+00
# MO Center= 3.9D-01, -1.0D-01, 7.1D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.434494 2 C s 14 -2.984942 1 C s
# 149 2.689846 10 H s 109 -2.119696 6 H s
# 119 -2.026643 7 H s 39 -1.783489 2 C s
# 10 1.506498 1 C s 72 -1.135754 3 C s
# 6 1.060724 1 C s 41 1.040161 2 C py
#
# Vector 104 Occ=0.000000D+00 E= 2.816149D+00
# MO Center= 4.3D-01, -3.0D-01, 3.5D-01, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.446078 2 C s 89 -3.424586 4 H s
# 14 -3.192579 1 C s 139 3.193777 9 H s
# 72 -1.963726 3 C s 129 -1.806285 8 H s
# 99 1.789912 5 H s 109 -1.699631 6 H s
# 69 -1.643606 3 C px 73 1.531056 3 C px
#
# Vector 105 Occ=0.000000D+00 E= 2.884289D+00
# MO Center= 1.3D-01, 3.9D-01, -3.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 3.406272 9 H s 99 -2.307892 5 H s
# 149 2.021435 10 H s 43 2.007585 2 C s
# 109 1.884345 6 H s 69 1.779674 3 C px
# 39 -1.588481 2 C s 129 -1.572376 8 H s
# 41 -1.457053 2 C py 13 1.177221 1 C pz
#
# Vector 106 Occ=0.000000D+00 E= 2.896245D+00
# MO Center= 4.1D-01, -1.9D-01, -1.7D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 149 3.062515 10 H s 39 -2.470186 2 C s
# 43 1.897410 2 C s 119 -1.401371 7 H s
# 99 1.387634 5 H s 151 -1.273982 10 H s
# 148 -1.100087 10 H s 129 0.978059 8 H s
# 10 -0.940875 1 C s 67 -0.934238 3 C pz
#
# Vector 107 Occ=0.000000D+00 E= 2.937559D+00
# MO Center= -7.6D-02, -8.8D-02, 3.0D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.883643 1 C s 43 -4.312157 2 C s
# 99 3.177817 5 H s 119 3.187197 7 H s
# 129 2.727506 8 H s 64 -2.486291 3 C s
# 35 1.941050 2 C s 6 -1.886995 1 C s
# 53 1.761293 2 C dxx 89 1.713722 4 H s
#
# Vector 108 Occ=0.000000D+00 E= 3.011862D+00
# MO Center= -5.7D-02, -6.3D-02, 1.0D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 -2.167467 8 H s 89 2.035239 4 H s
# 119 -1.681748 7 H s 10 1.558258 1 C s
# 64 -1.379318 3 C s 149 -1.214846 10 H s
# 6 1.208718 1 C s 99 1.159674 5 H s
# 86 1.147517 3 C dyz 109 -1.096061 6 H s
#
# Vector 109 Occ=0.000000D+00 E= 3.103900D+00
# MO Center= 2.7D-02, 8.6D-02, -7.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.337127 2 C s 109 -2.369900 6 H s
# 72 -2.187785 3 C s 14 -1.739302 1 C s
# 99 -1.438404 5 H s 89 -1.423497 4 H s
# 10 0.927335 1 C s 86 -0.904313 3 C dyz
# 13 -0.876055 1 C pz 39 0.827099 2 C s
#
# Vector 110 Occ=0.000000D+00 E= 3.195127D+00
# MO Center= -7.4D-01, 1.7D-01, -7.8D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.036606 7 H s 13 -1.225361 1 C pz
# 129 -1.201588 8 H s 39 -1.130005 2 C s
# 26 1.053197 1 C dxz 149 1.040011 10 H s
# 28 -0.849977 1 C dyz 109 -0.853150 6 H s
# 41 0.806165 2 C py 72 -0.790616 3 C s
#
# Vector 111 Occ=0.000000D+00 E= 3.228984D+00
# MO Center= -5.8D-01, 5.0D-02, -1.4D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 129 1.592895 8 H s 43 1.320501 2 C s
# 25 -1.301049 1 C dxy 72 -1.252579 3 C s
# 39 -1.214510 2 C s 109 -1.135851 6 H s
# 89 1.017459 4 H s 19 0.995538 1 C dxy
# 12 0.924208 1 C py 86 0.745056 3 C dyz
#
# Vector 112 Occ=0.000000D+00 E= 3.256606D+00
# MO Center= 5.0D-01, 3.7D-02, -1.3D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.975584 4 H s 139 1.804342 9 H s
# 149 -1.237859 10 H s 42 -1.047772 2 C pz
# 10 -0.991595 1 C s 39 -0.990967 2 C s
# 129 0.970503 8 H s 70 0.940842 3 C py
# 41 -0.835450 2 C py 83 -0.789245 3 C dxy
#
# Vector 113 Occ=0.000000D+00 E= 3.315955D+00
# MO Center= 5.7D-01, -3.6D-01, 4.1D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.607827 1 C s 14 1.531686 1 C s
# 43 -1.521333 2 C s 39 -1.458473 2 C s
# 84 1.456132 3 C dxz 119 -1.109673 7 H s
# 78 -1.089094 3 C dxz 40 0.860312 2 C px
# 149 -0.852927 10 H s 53 0.802311 2 C dxx
#
# Vector 114 Occ=0.000000D+00 E= 3.336656D+00
# MO Center= 4.8D-01, -3.9D-01, 3.2D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 1.265758 3 C s 10 1.237530 1 C s
# 82 1.147916 3 C dxx 83 -1.117674 3 C dxy
# 72 1.111663 3 C s 77 1.036595 3 C dxy
# 39 -1.016046 2 C s 68 -0.998258 3 C s
# 6 -0.987147 1 C s 119 0.939209 7 H s
#
# Vector 115 Occ=0.000000D+00 E= 3.400834D+00
# MO Center= 4.6D-01, -3.1D-01, 4.1D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.974179 1 C s 149 -1.530153 10 H s
# 39 -1.474291 2 C s 40 1.383974 2 C px
# 11 1.302910 1 C px 42 -1.209320 2 C pz
# 72 1.167039 3 C s 68 -1.048011 3 C s
# 129 -0.896540 8 H s 41 -0.886812 2 C py
#
# Vector 116 Occ=0.000000D+00 E= 3.445293D+00
# MO Center= 1.4D-01, -2.0D-01, 2.7D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 3.939474 3 C s 10 -3.184609 1 C s
# 72 -2.716179 3 C s 42 -2.339501 2 C pz
# 149 -1.990981 10 H s 11 -1.923305 1 C px
# 6 1.807602 1 C s 43 1.687863 2 C s
# 27 1.576567 1 C dyy 40 -1.363193 2 C px
#
# Vector 117 Occ=0.000000D+00 E= 3.460260D+00
# MO Center= -1.4D-01, 1.5D-01, -1.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 6.602813 2 C s 10 -4.458677 1 C s
# 11 -3.143499 1 C px 40 -3.136803 2 C px
# 68 -2.303260 3 C s 24 -1.616695 1 C dxx
# 53 1.582590 2 C dxx 7 -1.478401 1 C px
# 36 -1.391257 2 C px 44 1.116503 2 C px
#
# Vector 118 Occ=0.000000D+00 E= 3.486070D+00
# MO Center= -3.7D-01, -8.2D-03, -6.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 1.636005 5 H s 25 1.481626 1 C dxy
# 65 -1.266868 3 C px 41 -1.217356 2 C py
# 10 -1.190564 1 C s 8 -1.090407 1 C py
# 139 1.086184 9 H s 64 -1.024345 3 C s
# 82 -0.904649 3 C dxx 105 -0.887861 5 H px
#
# Vector 119 Occ=0.000000D+00 E= 3.505028D+00
# MO Center= 2.0D-01, -1.9D-01, 2.3D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 2.714272 3 C s 39 -2.075625 2 C s
# 129 -2.028950 8 H s 41 1.974673 2 C py
# 66 1.464043 3 C py 6 1.418582 1 C s
# 71 -1.383347 3 C pz 27 1.339990 1 C dyy
# 89 1.270944 4 H s 57 1.210337 2 C dyz
#
# Vector 120 Occ=0.000000D+00 E= 3.547431D+00
# MO Center= -5.8D-01, 2.1D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 3.080244 3 C s 43 -2.568336 2 C s
# 42 1.717993 2 C pz 139 1.711081 9 H s
# 26 -1.511775 1 C dxz 99 1.489668 5 H s
# 13 -1.450291 1 C pz 41 -1.417887 2 C py
# 37 -1.375411 2 C py 28 -1.176307 1 C dyz
#
# Vector 121 Occ=0.000000D+00 E= 3.565564D+00
# MO Center= -5.6D-01, 2.5D-01, -1.7D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 119 2.519182 7 H s 9 -2.177672 1 C pz
# 129 -1.830990 8 H s 72 1.750501 3 C s
# 8 -1.578649 1 C py 57 -1.555642 2 C dyz
# 13 -1.512532 1 C pz 41 -1.206927 2 C py
# 127 -1.149340 7 H pz 68 -1.088573 3 C s
#
# Vector 122 Occ=0.000000D+00 E= 3.582559D+00
# MO Center= 6.0D-02, 9.9D-02, -2.0D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.670154 9 H s 41 -2.292674 2 C py
# 37 -1.965063 2 C py 149 -1.966795 10 H s
# 89 1.395763 4 H s 69 1.171463 3 C px
# 38 -1.146107 2 C pz 72 1.146362 3 C s
# 129 1.140779 8 H s 42 -1.129310 2 C pz
#
# Vector 123 Occ=0.000000D+00 E= 3.635184D+00
# MO Center= -1.7D-01, 2.4D-01, -2.6D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 54 2.635069 2 C dxy 109 -2.515764 6 H s
# 28 -1.959067 1 C dyz 9 -1.702415 1 C pz
# 149 -1.373763 10 H s 25 1.358737 1 C dxy
# 58 1.284697 2 C dzz 13 -1.215876 1 C pz
# 35 1.195770 2 C s 48 -1.195164 2 C dxy
#
# Vector 124 Occ=0.000000D+00 E= 3.652477D+00
# MO Center= -7.4D-02, 8.0D-02, -1.8D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 2.708560 9 H s 119 2.311946 7 H s
# 56 -2.082206 2 C dyy 29 -1.977646 1 C dzz
# 6 -1.601741 1 C s 26 1.537778 1 C dxz
# 37 -1.491864 2 C py 54 -1.439741 2 C dxy
# 12 -1.289446 1 C py 55 1.218502 2 C dxz
#
# Vector 125 Occ=0.000000D+00 E= 3.654955D+00
# MO Center= 1.2D-01, 1.2D-01, -1.5D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.229900 2 C s 68 -2.864424 3 C s
# 40 2.523892 2 C px 6 2.458472 1 C s
# 129 -2.093010 8 H s 149 -2.071885 10 H s
# 119 -1.947545 7 H s 35 1.906499 2 C s
# 14 -1.825052 1 C s 58 1.787340 2 C dzz
#
# Vector 126 Occ=0.000000D+00 E= 3.674240D+00
# MO Center= -4.4D-01, 2.2D-01, -2.4D-01, r^2= 1.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 109 3.272854 6 H s 129 -2.679233 8 H s
# 8 -2.213790 1 C py 28 2.217426 1 C dyz
# 25 1.729680 1 C dxy 9 1.676518 1 C pz
# 12 -1.594382 1 C py 26 -1.384412 1 C dxz
# 57 -1.322867 2 C dyz 89 -1.319983 4 H s
#
# Vector 127 Occ=0.000000D+00 E= 3.771504D+00
# MO Center= -1.7D-01, -1.8D-02, 1.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.572738 2 C s 99 -3.537427 5 H s
# 82 2.925410 3 C dxx 64 2.500251 3 C s
# 72 -2.282454 3 C s 57 1.886019 2 C dyz
# 89 -1.799197 4 H s 119 1.599644 7 H s
# 149 -1.351869 10 H s 83 1.272917 3 C dxy
#
# Vector 128 Occ=0.000000D+00 E= 3.804914D+00
# MO Center= 3.4D-01, 4.8D-02, 7.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 3.287631 4 H s 55 3.035340 2 C dxz
# 83 -2.312001 3 C dxy 85 -2.309049 3 C dyy
# 149 2.224592 10 H s 64 -1.902979 3 C s
# 84 1.562716 3 C dxz 66 1.377310 3 C py
# 109 1.298298 6 H s 65 1.241005 3 C px
#
# Vector 129 Occ=0.000000D+00 E= 3.829725D+00
# MO Center= -9.6D-01, 7.6D-02, -1.5D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.287015 2 C s 99 -2.381663 5 H s
# 72 -2.226885 3 C s 82 1.710714 3 C dxx
# 14 -1.233358 1 C s 64 1.236702 3 C s
# 65 1.145434 3 C px 84 1.122896 3 C dxz
# 39 -1.012940 2 C s 57 0.855078 2 C dyz
#
# Vector 130 Occ=0.000000D+00 E= 3.893885D+00
# MO Center= -4.6D-02, 2.0D-01, -3.5D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 7.409376 2 C s 14 -5.351813 1 C s
# 72 -1.928077 3 C s 11 1.579666 1 C px
# 40 1.380319 2 C px 7 1.323265 1 C px
# 140 -1.315198 9 H s 15 -1.277532 1 C px
# 36 1.191801 2 C px 150 -1.108909 10 H s
#
# Vector 131 Occ=0.000000D+00 E= 3.947861D+00
# MO Center= 2.4D-01, -1.3D-01, 3.6D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 139 -1.432114 9 H s 43 1.414034 2 C s
# 99 1.366640 5 H s 65 -1.011701 3 C px
# 39 0.998187 2 C s 14 -0.965653 1 C s
# 37 0.937412 2 C py 26 0.921705 1 C dxz
# 82 -0.853621 3 C dxx 84 -0.828417 3 C dxz
#
# Vector 132 Occ=0.000000D+00 E= 3.954346D+00
# MO Center= 5.7D-01, -3.0D-01, -1.6D-03, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.102492 2 C s 72 -1.437949 3 C s
# 14 -0.650061 1 C s 41 0.649666 2 C py
# 10 -0.636206 1 C s 153 0.619316 10 H py
# 156 -0.576399 10 H py 104 -0.530749 5 H pz
# 109 -0.502438 6 H s 8 0.479219 1 C py
#
# Vector 133 Occ=0.000000D+00 E= 3.988753D+00
# MO Center= 6.5D-01, -4.0D-01, 3.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.469858 2 C s 14 -0.702939 1 C s
# 139 -0.686345 9 H s 94 -0.657666 4 H pz
# 97 0.606875 4 H pz 103 -0.596466 5 H py
# 119 0.581925 7 H s 72 -0.562729 3 C s
# 26 -0.530878 1 C dxz 37 0.526664 2 C py
#
# Vector 134 Occ=0.000000D+00 E= 4.001813D+00
# MO Center= 3.5D-01, 2.5D-03, -7.6D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 1.493227 2 C s 89 1.042186 4 H s
# 99 1.016329 5 H s 83 -0.896227 3 C dxy
# 82 -0.878965 3 C dxx 57 -0.744881 2 C dyz
# 64 -0.729530 3 C s 58 -0.722297 2 C dzz
# 14 -0.676841 1 C s 35 -0.663764 2 C s
#
# Vector 135 Occ=0.000000D+00 E= 4.018275D+00
# MO Center= 9.3D-01, -4.1D-01, 6.0D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.291125 1 C s 43 -1.735534 2 C s
# 39 1.252457 2 C s 83 -0.867543 3 C dxy
# 89 0.780527 4 H s 85 -0.747213 3 C dyy
# 44 0.714878 2 C px 10 -0.628527 1 C s
# 15 0.600844 1 C px 104 -0.577863 5 H pz
#
# Vector 136 Occ=0.000000D+00 E= 4.057203D+00
# MO Center= -4.8D-01, 2.2D-01, -2.9D-01, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 55 -1.166220 2 C dxz 43 -1.131026 2 C s
# 14 1.123640 1 C s 84 -0.803351 3 C dxz
# 109 -0.781394 6 H s 99 0.758352 5 H s
# 44 0.701028 2 C px 83 0.659579 3 C dxy
# 89 -0.659383 4 H s 68 -0.654457 3 C s
#
# Vector 137 Occ=0.000000D+00 E= 4.069891D+00
# MO Center= -4.2D-01, 2.6D-01, -2.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.299515 1 C s 41 0.786460 2 C py
# 140 -0.699266 9 H s 145 0.699137 9 H px
# 43 -0.680078 2 C s 150 0.679633 10 H s
# 42 0.662392 2 C pz 54 -0.624155 2 C dxy
# 135 0.620449 8 H px 45 0.612053 2 C py
#
# Vector 138 Occ=0.000000D+00 E= 4.115392D+00
# MO Center= 3.1D-01, -1.1D-01, 4.9D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.357533 2 C s 68 -2.121351 3 C s
# 35 -1.229610 2 C s 43 -1.145823 2 C s
# 71 1.010474 3 C pz 70 -0.988975 3 C py
# 72 0.863578 3 C s 64 0.799729 3 C s
# 42 0.780666 2 C pz 12 -0.747747 1 C py
#
# Vector 139 Occ=0.000000D+00 E= 4.142397D+00
# MO Center= -1.0D+00, 9.7D-02, -3.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 13 0.917182 1 C pz 28 -0.918386 1 C dyz
# 14 0.754222 1 C s 137 -0.757616 8 H pz
# 40 -0.751397 2 C px 134 0.722461 8 H pz
# 70 0.646125 3 C py 9 -0.593511 1 C pz
# 99 0.531299 5 H s 117 -0.509507 6 H pz
#
# Vector 140 Occ=0.000000D+00 E= 4.150090D+00
# MO Center= -7.7D-01, 1.3D-01, -4.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.171219 1 C s 72 -0.973536 3 C s
# 41 0.940510 2 C py 13 -0.870938 1 C pz
# 68 0.834837 3 C s 39 -0.805720 2 C s
# 71 -0.718043 3 C pz 11 -0.691976 1 C px
# 116 0.686261 6 H py 113 -0.599689 6 H py
#
# Vector 141 Occ=0.000000D+00 E= 4.183652D+00
# MO Center= 1.3D-01, 2.4D-01, -2.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.246483 2 C s 39 1.973128 2 C s
# 72 -1.927499 3 C s 42 -1.270613 2 C pz
# 10 -1.198848 1 C s 14 1.198451 1 C s
# 11 -1.008138 1 C px 89 0.958842 4 H s
# 109 -0.928064 6 H s 83 -0.856290 3 C dxy
#
# Vector 142 Occ=0.000000D+00 E= 4.225033D+00
# MO Center= -5.7D-02, 1.5D-01, -7.6D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.468554 2 C s 10 -1.799362 1 C s
# 68 -1.785329 3 C s 41 -1.280589 2 C py
# 69 1.075820 3 C px 42 1.025751 2 C pz
# 35 -0.948711 2 C s 14 -0.902262 1 C s
# 12 0.853305 1 C py 40 -0.822837 2 C px
#
# Vector 143 Occ=0.000000D+00 E= 4.256498D+00
# MO Center= -7.7D-02, 2.6D-01, -3.4D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 3.098280 2 C s 68 -2.572033 3 C s
# 43 1.483207 2 C s 14 1.430187 1 C s
# 99 1.185369 5 H s 11 -1.040929 1 C px
# 42 0.934213 2 C pz 83 -0.919931 3 C dxy
# 89 0.902438 4 H s 130 -0.849845 8 H s
#
# Vector 144 Occ=0.000000D+00 E= 4.337573D+00
# MO Center= -7.6D-01, 2.2D-01, -3.2D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.903152 1 C s 99 1.461112 5 H s
# 43 1.430150 2 C s 82 -1.305675 3 C dxx
# 14 1.286105 1 C s 40 -1.227281 2 C px
# 129 -1.226879 8 H s 119 -1.172473 7 H s
# 109 -1.144162 6 H s 7 -1.085783 1 C px
#
# Vector 145 Occ=0.000000D+00 E= 4.552575D+00
# MO Center= 2.9D-01, -1.8D-01, 1.6D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.299678 2 C s 68 2.250414 3 C s
# 72 -2.175227 3 C s 14 1.512485 1 C s
# 89 -1.430243 4 H s 99 -1.387812 5 H s
# 39 -1.110417 2 C s 83 1.104391 3 C dxy
# 150 -0.846678 10 H s 82 0.823878 3 C dxx
#
# Vector 146 Occ=0.000000D+00 E= 4.824538D+00
# MO Center= -7.2D-02, -3.8D-02, -2.1D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 2.446402 2 C s 14 -2.017248 1 C s
# 36 -1.562208 2 C px 7 -1.352322 1 C px
# 39 -1.156958 2 C s 68 0.964523 3 C s
# 24 -0.942754 1 C dxx 6 -0.876820 1 C s
# 53 0.826954 2 C dxx 40 -0.731020 2 C px
#
# Vector 147 Occ=0.000000D+00 E= 4.945131D+00
# MO Center= 5.4D-01, -1.4D-01, -9.2D-02, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 4.540350 2 C s 72 -2.225680 3 C s
# 14 -2.124387 1 C s 35 1.307422 2 C s
# 38 1.196570 2 C pz 64 -1.199968 3 C s
# 58 1.054207 2 C dzz 10 0.989946 1 C s
# 82 -0.964159 3 C dxx 56 0.936937 2 C dyy
#
# Vector 148 Occ=0.000000D+00 E= 5.035948D+00
# MO Center= 1.1D+00, -7.5D-01, 8.1D-01, r^2= 1.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 1.089892 5 H s 65 1.075533 3 C px
# 90 -0.993749 4 H s 102 0.855541 5 H px
# 73 -0.850578 3 C px 66 0.785016 3 C py
# 78 0.755289 3 C dxz 93 0.731533 4 H py
# 89 0.708016 4 H s 79 -0.559297 3 C dyy
#
# Vector 149 Occ=0.000000D+00 E= 5.063775D+00
# MO Center= -1.6D-01, 3.2D-01, -3.9D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 1.205689 2 C py 139 -1.165775 9 H s
# 8 0.962545 1 C py 149 0.953632 10 H s
# 129 0.835530 8 H s 143 0.765916 9 H py
# 54 0.742683 2 C dxy 140 0.634854 9 H s
# 133 0.630774 8 H py 19 -0.609938 1 C dxy
#
# Vector 150 Occ=0.000000D+00 E= 5.108032D+00
# MO Center= -1.3D+00, 5.9D-01, -2.6D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 3.154970 2 C s 72 -2.283617 3 C s
# 9 -1.462625 1 C pz 39 -1.135604 2 C s
# 22 -1.105932 1 C dyz 55 -1.033716 2 C dxz
# 109 -0.969259 6 H s 20 0.956651 1 C dxz
# 119 0.825360 7 H s 68 0.782449 3 C s
#
# Vector 151 Occ=0.000000D+00 E= 5.113946D+00
# MO Center= -5.2D-01, 1.8D-01, -3.4D-01, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 43 1.434705 2 C s 8 1.142365 1 C py
# 72 -0.934905 3 C s 19 -0.791535 1 C dxy
# 54 0.708116 2 C dxy 133 0.709263 8 H py
# 109 -0.650137 6 H s 140 -0.629017 9 H s
# 129 0.618893 8 H s 143 -0.574855 9 H py
#
# Vector 152 Occ=0.000000D+00 E= 8.765218D+00
# MO Center= 6.5D-01, -2.6D-01, 2.9D-01, r^2= 1.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 64 5.580404 3 C s 39 4.740690 2 C s
# 68 4.132749 3 C s 35 3.769595 2 C s
# 10 -2.607492 1 C s 76 -2.489565 3 C dxx
# 79 -2.500628 3 C dyy 81 -2.495260 3 C dzz
# 50 -1.929410 2 C dyy 52 -1.929552 2 C dzz
#
# Vector 153 Occ=0.000000D+00 E= 8.827799D+00
# MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 8.4D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.840987 1 C s 6 6.434738 1 C s
# 18 -3.095476 1 C dxx 21 -3.101101 1 C dyy
# 23 -3.100109 1 C dzz 29 -2.445394 1 C dzz
# 24 -2.416292 1 C dxx 27 -2.416332 1 C dyy
# 35 1.869814 2 C s 2 -1.759175 1 C s
#
# Vector 154 Occ=0.000000D+00 E= 8.860659D+00
# MO Center= 5.7D-01, -7.5D-02, 6.9D-02, r^2= 1.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 7.068343 2 C s 68 -5.295901 3 C s
# 35 4.571773 2 C s 64 -3.759199 3 C s
# 50 -2.438482 2 C dyy 47 -2.420154 2 C dxx
# 52 -2.431601 2 C dzz 56 -2.217083 2 C dyy
# 53 -2.180183 2 C dxx 58 -2.139992 2 C dzz
#
# Vector 155 Occ=0.000000D+00 E= 3.475253D+01
# MO Center= 8.9D-01, -5.1D-01, 5.8D-01, r^2= 9.1D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 68 6.899474 3 C s 64 5.812710 3 C s
# 60 -4.192571 3 C s 81 -2.555423 3 C dzz
# 79 -2.541160 3 C dyy 76 -2.527410 3 C dxx
# 39 2.498223 2 C s 87 -2.428441 3 C dzz
# 59 2.375229 3 C s 72 -2.329574 3 C s
#
# Vector 156 Occ=0.000000D+00 E= 3.510078D+01
# MO Center= -1.0D+00, 2.7D-01, -2.7D-01, r^2= 8.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.184174 1 C s 6 5.653373 1 C s
# 2 -4.321805 1 C s 24 -2.672820 1 C dxx
# 18 -2.645378 1 C dxx 21 -2.629409 1 C dyy
# 23 -2.626327 1 C dzz 29 -2.567758 1 C dzz
# 27 -2.530348 1 C dyy 1 2.434179 1 C s
#
# Vector 157 Occ=0.000000D+00 E= 3.543667D+01
# MO Center= 3.1D-01, 2.0D-01, -2.5D-01, r^2= 8.9D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 39 9.910706 2 C s 35 4.707512 2 C s
# 31 -4.170760 2 C s 68 -4.080656 3 C s
# 10 -4.056248 1 C s 53 -2.967251 2 C dxx
# 56 -2.934957 2 C dyy 58 -2.843787 2 C dzz
# 50 -2.554887 2 C dyy 52 -2.554857 2 C dzz
#
#
# alpha - beta orbital overlaps
# -----------------------------
#
#
# alpha 1 2 3 4 5 6 7 8 9 10
# beta 2 1 3 4 5 6 7 8 9 10
# overlap 0.998 0.998 1.000 0.994 0.984 0.988 0.996 0.994 0.997 0.987
#
#
# alpha 11 12 13 14 15 16 17 18 19 20
# beta 11 12 13 14 15 16 17 18 19 20
# overlap 0.985 0.987 0.968 0.997 0.970 0.971 0.990 0.999 0.999 0.998
#
#
# alpha 21 22 23 24 25 26 27 28 29 30
# beta 21 22 23 24 25 26 27 28 29 30
# overlap 0.999 0.901 0.925 0.991 0.962 0.937 0.978 0.961 0.983 0.993
#
#
# alpha 31 32 33 34 35 36 37 38 39 40
# beta 31 32 33 34 35 36 37 38 39 40
# overlap 0.962 0.998 0.949 0.966 0.997 0.987 0.995 0.997 0.994 0.997
#
#
# alpha 41 42 43 44 45 46 47 48 49 50
# beta 41 42 43 44 45 46 47 48 49 51
# overlap 0.997 0.995 0.991 0.989 0.999 0.739 0.738 0.992 0.932 0.679
#
#
# alpha 51 52 53 54 55 56 57 58 59 60
# beta 50 52 52 53 54 55 56 58 59 60
# overlap 0.942 0.761 0.628 0.786 0.699 0.910 0.817 0.974 0.981 0.977
#
#
# alpha 61 62 63 64 65 66 67 68 69 70
# beta 61 62 63 64 65 66 67 68 69 70
# overlap 0.997 0.999 0.997 0.997 0.994 0.995 0.991 0.989 0.994 0.994
#
#
# alpha 71 72 73 74 75 76 77 78 79 80
# beta 71 72 73 74 75 76 77 78 79 80
# overlap 0.992 0.994 0.997 0.989 0.985 0.975 0.981 0.981 0.981 0.992
#
#
# alpha 81 82 83 84 85 86 87 88 89 90
# beta 81 82 83 84 85 86 87 88 89 90
# overlap 0.996 0.995 0.992 0.991 0.998 0.998 0.996 0.827 0.821 0.979
#
#
# alpha 91 92 93 94 95 96 97 98 99 100
# beta 91 92 93 94 95 96 97 98 99 100
# overlap 0.986 0.973 0.975 0.997 0.990 0.995 0.999 1.000 1.000 1.000
#
#
# alpha 101 102 103 104 105 106 107 108 109 110
# beta 101 102 103 104 106 105 107 108 109 110
# overlap 0.998 0.948 0.922 0.999 0.747 0.794 0.970 0.999 0.997 0.990
#
#
# alpha 111 112 113 114 115 116 117 118 119 120
# beta 111 112 113 114 115 116 117 118 119 120
# overlap 0.950 0.948 0.980 0.958 0.932 0.918 0.951 0.943 0.935 0.996
#
#
# alpha 121 122 123 124 125 126 127 128 129 130
# beta 121 122 123 125 124 126 127 128 129 130
# overlap 0.997 0.995 0.999 0.733 0.734 0.996 0.997 0.996 0.997 0.999
#
#
# alpha 131 132 133 134 135 136 137 138 139 140
# beta 131 132 133 134 135 136 137 138 139 140
# overlap 0.877 0.875 0.992 0.884 0.883 0.995 0.995 0.999 0.977 0.973
#
#
# alpha 141 142 143 144 145 146 147 148 149 150
# beta 141 142 143 144 145 146 147 148 149 150
# overlap 0.994 0.997 0.998 1.000 0.999 1.000 1.000 1.000 0.999 0.999
#
#
# alpha 151 152 153 154 155 156 157
# beta 151 152 153 154 155 156 157
# overlap 0.998 0.989 0.997 0.987 1.000 1.000 1.000
#
# --------------------------
# Expectation value of S2:
# --------------------------
# = 0.7538 (Exact = 0.7500)
#
#
# center of mass
# --------------
# x = 0.04424923 y = -0.01462608 z = 0.01286485
#
# moments of inertia (a.u.)
# ------------------
# 95.004633340366 43.546918371488 -49.163462089644
# 43.546918371488 199.501343790766 34.970260849488
# -49.163462089644 34.970260849488 193.612448828056
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
#
# 1 1 0 0 -0.017523 -0.956578 0.761122 0.177933
# 1 0 1 0 0.068551 0.616375 -0.403318 -0.144507
# 1 0 0 1 -0.174678 -0.642218 0.547828 -0.080289
#
# 2 2 0 0 -15.902698 -58.340965 -54.165178 96.603444
# 2 1 1 0 0.463930 14.090741 11.771447 -25.398258
# 2 1 0 1 0.103486 -15.702692 -13.913446 29.719624
# 2 0 2 0 -15.610158 -25.520647 -22.975189 32.885678
# 2 0 1 1 -0.197138 11.334490 10.362359 -21.893988
# 2 0 0 2 -16.301102 -28.061827 -23.767929 35.528654
#
#
# Task times cpu: 87.0s wall: 87.1s
#
#
# 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-C3H7-74746.movecs
# Output is written to : homo-alpha.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 13 is plotted
# max element 0.33648618469600033
#
# Task times cpu: 1.4s wall: 1.4s
#
#
# 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-C3H7-74746.movecs
# Output is written to : lumo-alpha.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 14 is plotted
# max element 0.10986675112900555
#
# Task times cpu: 1.4s wall: 1.4s
#
#
# 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-C3H7-74746.movecs
# Output is written to : homo-beta.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : BETA
# The orbital 12 is plotted
# max element 0.24324798554550522
#
# Task times cpu: 1.4s wall: 1.4s
#
#
# 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-C3H7-74746.movecs
# Output is written to : lumo-beta.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : BETA
# The orbital 13 is plotted
# max element 0.28654514986323371
#
# Task times cpu: 1.4s wall: 1.4s
#
#
# 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: 1.66e+04 1.66e+04 3.74e+07 2.90e+05 2.82e+06 0 0 3.09e+05
#number of processes/call 1.00e+00 1.01e+00 1.00e+00 0.00e+00 0.00e+00
#bytes total: 1.65e+11 1.70e+09 6.89e+09 0.00e+00 0.00e+00 2.47e+06
#bytes remote: 1.09e+08 3.13e+07 1.30e+08 0.00e+00 0.00e+00 0.00e+00
#Max memory consumed for GA by this process: 12817488 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 55
# current total bytes 0 0
# maximum total bytes 251032 33594776
# maximum total K-bytes 252 33595
# 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, W. Ma, M. Klemm, O. Villa, Y. Chen,
# V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
# M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
# R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
# R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
# J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
# A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
# A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
# H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
# K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
# H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
# A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
# R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
# K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
# A. T. Wong, Z. Zhang.
#
# Total times cpu: 4729.3s wall: 4731.7s
#
#
## MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME
#
title "swnc: e theory=mp2 formula=C3H7 charge=0 mult=2 machinejob:Shirky "
#vtag= osmiles:CC[CH2]:osmiles
echo
start mp2-xxx-C3H7-78247
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -1.172209 0.300002 -0.302521
C 0.360341 0.269247 -0.336788
C 0.965279 -0.612280 0.695739
H 0.466309 -1.520755 1.004992
H 1.963071 -0.435360 1.069178
H -1.570624 0.942810 -1.087926
H -1.534747 0.672617 0.655915
H -1.584941 -0.699679 -0.448058
H 0.756766 1.283648 -0.236780
H 0.677859 -0.061564 -1.338384
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
end
scf
uhf
doublet
maxiter 501
end
mp2
freeze atomic
end
set cphf:maxiter 1500
task mp2 energy ignore
######################### END NWCHEM INPUT DECK - NWJOB 78247 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow7
program = /home/bylaska/bin/nwchem
date = Tue Oct 31 11:35:04 2017
compiled = Fri_Sep_29_22:28:13_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29379
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = mp2-xxx-C3H7-78247.
data base = /home/bylaska/Projects/Work/RUNARROWS/mp2-xxx-C3H7-78247.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: e theory=mp2 formula=C3H7 charge=0 mult=2 machinejob:Shirky
-----------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17597536 0.30306076 -0.30082168
2 C 6.0000 0.35657464 0.27230576 -0.33508868
3 C 6.0000 0.96151264 -0.60922124 0.69743832
4 H 1.0000 0.46254264 -1.51769624 1.00669132
5 H 1.0000 1.95930464 -0.43230124 1.07087732
6 H 1.0000 -1.57439036 0.94586876 -1.08622668
7 H 1.0000 -1.53851336 0.67567576 0.65761432
8 H 1.0000 -1.58870736 -0.69662024 -0.44635868
9 H 1.0000 0.75299964 1.28670676 -0.23508068
10 H 1.0000 0.67409264 -0.05850524 -1.33668468
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 75.9011615584
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 1.53324
2 Stretch 1 6 1.09032
3 Stretch 1 7 1.09036
4 Stretch 1 8 1.09128
5 Stretch 2 3 1.48632
6 Stretch 2 9 1.09369
7 Stretch 2 10 1.10157
8 Stretch 3 4 1.08164
9 Stretch 3 5 1.07998
10 Bend 1 2 3 113.77780
11 Bend 1 2 9 109.97762
12 Bend 1 2 10 108.32805
13 Bend 2 1 6 111.15996
14 Bend 2 1 7 111.02931
15 Bend 2 1 8 110.89662
16 Bend 2 3 4 120.59780
17 Bend 2 3 5 121.27082
18 Bend 3 2 9 109.81885
19 Bend 3 2 10 109.64639
20 Bend 4 3 5 117.70600
21 Bend 6 1 7 108.07244
22 Bend 6 1 8 107.80653
23 Bend 7 1 8 107.72979
24 Bend 9 2 10 104.90410
25 Torsion 1 2 3 4 33.62848
26 Torsion 1 2 3 5 -154.02868
27 Torsion 3 2 1 6 -178.90183
28 Torsion 3 2 1 7 60.75397
29 Torsion 3 2 1 8 -58.98241
30 Torsion 4 3 2 9 157.38298
31 Torsion 4 3 2 10 -87.84845
32 Torsion 5 3 2 9 -30.27419
33 Torsion 5 3 2 10 84.49439
34 Torsion 6 1 2 9 57.42980
35 Torsion 6 1 2 10 -56.69448
36 Torsion 7 1 2 9 -62.91440
37 Torsion 7 1 2 10 -177.03868
38 Torsion 8 1 2 9 177.34923
39 Torsion 8 1 2 10 63.22494
XYZ format geometry
-------------------
10
geometry
C -1.17597536 0.30306076 -0.30082168
C 0.35657464 0.27230576 -0.33508868
C 0.96151264 -0.60922124 0.69743832
H 0.46254264 -1.51769624 1.00669132
H 1.95930464 -0.43230124 1.07087732
H -1.57439036 0.94586876 -1.08622668
H -1.53851336 0.67567576 0.65761432
H -1.58870736 -0.69662024 -0.44635868
H 0.75299964 1.28670676 -0.23508068
H 0.67409264 -0.05850524 -1.33668468
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.89741 | 1.53324
3 C | 2 C | 2.80874 | 1.48632
4 H | 3 C | 2.04399 | 1.08164
5 H | 3 C | 2.04086 | 1.07998
6 H | 1 C | 2.06041 | 1.09032
7 H | 1 C | 2.06047 | 1.09036
8 H | 1 C | 2.06222 | 1.09128
9 H | 2 C | 2.06678 | 1.09369
10 H | 2 C | 2.08166 | 1.10157
------------------------------------------------------------------------------
number of included internuclear distances: 9
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 H | 111.16
2 C | 1 C | 7 H | 111.03
2 C | 1 C | 8 H | 110.90
6 H | 1 C | 7 H | 108.07
6 H | 1 C | 8 H | 107.81
7 H | 1 C | 8 H | 107.73
1 C | 2 C | 3 C | 113.78
1 C | 2 C | 9 H | 109.98
1 C | 2 C | 10 H | 108.33
3 C | 2 C | 9 H | 109.82
3 C | 2 C | 10 H | 109.65
9 H | 2 C | 10 H | 104.90
2 C | 3 C | 4 H | 120.60
2 C | 3 C | 5 H | 121.27
4 H | 3 C | 5 H | 117.71
------------------------------------------------------------------------------
number of included internuclear angles: 15
==============================================================================
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
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
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
NWChem SCF Module
-----------------
swnc: e theory=mp2 formula=C3H7 charge=0 mult=2 machinejob:Shirky
ao basis = "ao basis"
functions = 157
atoms = 10
alpha electrons = 13
beta electrons = 12
charge = 0.00
wavefunction = UHF
input vectors = atomic
output vectors = /home/bylaska/Projects/Work/RUNARROWS/mp2-xxx-C3H7-78247.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
H 6-311++G(2d,2p) 6 10 4s2p
Forming initial guess at 1.7s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -116.50608078
Non-variational initial energy
------------------------------
Total energy = -118.450541
1-e energy = -304.181248
2-e energy = 109.829546
HOMO = -0.150571
LUMO = 0.027176
Starting SCF solution at 2.5s
----------------------------------------------
Quadratically convergent UHF
Convergence threshold : 1.000E-06
Maximum no. of iterations : 501
Integral*density screening: 1.000E-08
----------------------------------------------
Integral file = /home/bylaska/Projects/Work/RUNARROWS/mp2-xxx-C3H7-78247.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 76 Max. records in file = 28400
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.702D+06 #integrals = 6.759D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 248 moved= 295 time= 0.1
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -117.6239508282 4.67D-01 6.69D-02 4.6
2 -117.6708825218 3.04D-02 4.61D-03 7.6
3 -117.6711586440 7.56D-04 1.14D-04 11.1
4 -117.6711588345 4.45D-07 5.33D-08 17.1
Final UHF results
------------------
Total SCF energy = -117.671158834473
One electron energy = -307.486599369950
Two electron energy = 113.914278977096
Nuclear repulsion energy = 75.901161558380
Sz = 0.5000
Sz(Sz+1) = 0.7500
S^2 = 0.7632
Time for solution = 15.3s
Final alpha eigenvalues
-----------------------
1
1 -11.2263
2 -11.2225
3 -11.2130
4 -1.0619
5 -0.9287
6 -0.8014
7 -0.6259
8 -0.6058
9 -0.5645
10 -0.5097
11 -0.4988
12 -0.4836
13 -0.3463
14 0.0436
15 0.0574
16 0.0598
17 0.0654
18 0.0844
19 0.0899
20 0.0957
21 0.1399
22 0.1442
23 0.1590
Final beta eigenvalues
----------------------
1
1 -11.2258
2 -11.2122
3 -11.2027
4 -1.0425
5 -0.8896
6 -0.7694
7 -0.6159
8 -0.5924
9 -0.5558
10 -0.4958
11 -0.4885
12 -0.4791
13 0.0439
14 0.0572
15 0.0604
16 0.0641
17 0.0847
18 0.0899
19 0.0942
20 0.1008
21 0.1410
22 0.1582
23 0.1725
UHF Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 3 Occ=1.000000D+00 E=-1.121296D+01
MO Center= -1.2D+00, 3.0D-01, -3.0D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563278 1 C s 2 0.465397 1 C s
Vector 4 Occ=1.000000D+00 E=-1.061925D+00
MO Center= 1.6D-01, 2.7D-02, -4.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.327905 2 C s 64 0.268916 3 C s
6 0.226317 1 C s
Vector 5 Occ=1.000000D+00 E=-9.286893D-01
MO Center= -2.0D-01, -9.6D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.326521 3 C s 6 0.322951 1 C s
Vector 6 Occ=1.000000D+00 E=-8.014100D-01
MO Center= 2.1D-01, -1.3D-03, -3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274716 2 C s 64 -0.206118 3 C s
6 -0.167016 1 C s
Vector 7 Occ=1.000000D+00 E=-6.259278D-01
MO Center= 2.8D-01, 2.2D-02, 6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.167280 2 C py 139 0.151639 9 H s
Vector 8 Occ=1.000000D+00 E=-6.058332D-01
MO Center= -4.4D-02, 1.0D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.177677 2 C pz 9 0.174614 1 C pz
65 -0.171371 3 C px
Vector 9 Occ=1.000000D+00 E=-5.644553D-01
MO Center= -6.8D-02, -3.5D-01, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.180144 4 H s 66 0.177177 3 C py
129 0.163068 8 H s 8 -0.156259 1 C py
Vector 10 Occ=1.000000D+00 E=-5.096845D-01
MO Center= -4.8D-01, 1.6D-01, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.193771 7 H s 36 0.159284 2 C px
7 -0.156109 1 C px 8 0.153122 1 C py
Vector 11 Occ=1.000000D+00 E=-4.988022D-01
MO Center= -3.5D-01, 2.0D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.204419 6 H s 9 -0.181475 1 C pz
38 0.157024 2 C pz
Vector 12 Occ=1.000000D+00 E=-4.836229D-01
MO Center= -2.5D-02, 1.4D-01, -8.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.200263 9 H s 7 0.184151 1 C px
36 -0.178678 2 C px 129 -0.156045 8 H s
Vector 13 Occ=1.000000D+00 E=-3.462984D-01
MO Center= 8.4D-01, -4.5D-01, 4.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 0.324637 3 C pz 67 0.302198 3 C pz
70 0.232674 3 C py 66 0.214127 3 C py
69 -0.188505 3 C px 63 0.178921 3 C pz
65 -0.167812 3 C px 149 0.155176 10 H s
Vector 14 Occ=0.000000D+00 E= 4.362644D-02
MO Center= -2.0D-01, 2.4D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.877805 1 C s 72 2.499622 3 C s
111 -1.564958 6 H s 101 -1.498940 5 H s
151 -1.346223 10 H s 121 -1.242846 7 H s
131 -1.026781 8 H s 68 -0.920921 3 C s
141 -0.822379 9 H s 44 0.729040 2 C px
Vector 15 Occ=0.000000D+00 E= 5.738664D-02
MO Center= 5.5D-01, 2.0D-01, 9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.305725 1 C s 43 -6.937295 2 C s
101 3.786558 5 H s 111 -2.559304 6 H s
73 -2.167533 3 C px 131 -1.967438 8 H s
151 1.491168 10 H s 44 0.972744 2 C px
17 -0.853458 1 C pz 75 -0.826650 3 C pz
Vector 16 Occ=0.000000D+00 E= 5.980013D-02
MO Center= 1.3D-01, -3.7D-01, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.432755 2 C s 72 -4.108381 3 C s
14 -3.273210 1 C s 91 2.883714 4 H s
141 -2.680331 9 H s 111 -1.962659 6 H s
101 1.275954 5 H s 151 -1.272893 10 H s
131 1.094061 8 H s 121 1.032753 7 H s
Vector 17 Occ=0.000000D+00 E= 6.543781D-02
MO Center= -1.4D-01, 2.5D-01, -4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.035952 10 H s 43 -3.559304 2 C s
121 -2.972895 7 H s 14 2.721655 1 C s
141 -2.204532 9 H s 45 1.325277 2 C py
131 1.231318 8 H s 46 1.123135 2 C pz
101 -0.889153 5 H s 72 0.833869 3 C s
Vector 18 Occ=0.000000D+00 E= 8.440980D-02
MO Center= 4.9D-01, 2.6D-01, 2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.802766 2 C s 72 -6.289232 3 C s
14 -5.687973 1 C s 101 5.628048 5 H s
141 -4.826860 9 H s 91 -4.069719 4 H s
111 3.112045 6 H s 74 -2.753285 3 C py
73 -2.108484 3 C px 46 1.889521 2 C pz
Vector 19 Occ=0.000000D+00 E= 8.988322D-02
MO Center= -9.7D-01, -4.6D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.586341 2 C s 72 -6.883291 3 C s
91 5.559641 4 H s 111 5.178846 6 H s
121 -3.758435 7 H s 73 3.415751 3 C px
131 -3.353930 8 H s 101 -3.116237 5 H s
17 2.631870 1 C pz 151 -2.391634 10 H s
Vector 20 Occ=0.000000D+00 E= 9.567919D-02
MO Center= -8.6D-01, -2.5D-01, -7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.287813 8 H s 121 -4.210942 7 H s
151 -3.710467 10 H s 141 3.513639 9 H s
16 1.922926 1 C py 46 -1.657725 2 C pz
45 -1.631711 2 C py 72 1.262712 3 C s
17 1.173832 1 C pz 91 -1.138789 4 H s
Vector 21 Occ=0.000000D+00 E= 1.398865D-01
MO Center= -6.0D-02, 1.9D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.961803 2 C s 72 -8.500154 3 C s
14 -4.865184 1 C s 46 4.320495 2 C pz
45 -3.519230 2 C py 17 -1.834514 1 C pz
39 -1.812466 2 C s 141 1.818745 9 H s
73 1.783085 3 C px 16 1.673258 1 C py
Vector 22 Occ=0.000000D+00 E= 1.441842D-01
MO Center= 9.1D-02, -4.6D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.958622 2 C s 14 -3.942882 1 C s
15 -2.728855 1 C px 44 -1.968560 2 C px
75 -1.417313 3 C pz 121 -0.992995 7 H s
72 -0.923429 3 C s 17 0.872484 1 C pz
74 -0.735907 3 C py 141 0.690148 9 H s
Vector 23 Occ=0.000000D+00 E= 1.589994D-01
MO Center= 2.3D-02, -1.5D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.071452 2 C s 72 -14.670349 3 C s
14 -14.531712 1 C s 15 -6.295352 1 C px
75 4.689748 3 C pz 46 3.596825 2 C pz
45 -3.298566 2 C py 44 -3.267442 2 C px
74 -3.205353 3 C py 73 2.764487 3 C px
Vector 24 Occ=0.000000D+00 E= 1.727650D-01
MO Center= 5.0D-01, 6.2D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.070346 3 C s 91 -2.948329 4 H s
14 -2.825093 1 C s 44 -2.626613 2 C px
46 -2.525133 2 C pz 131 2.453969 8 H s
45 2.071559 2 C py 17 1.613239 1 C pz
74 -1.475819 3 C py 43 1.035698 2 C s
Vector 25 Occ=0.000000D+00 E= 1.845219D-01
MO Center= 1.0D+00, -6.7D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.349351 1 C s 44 10.584625 2 C px
72 -7.207124 3 C s 15 6.684196 1 C px
74 -5.658982 3 C py 91 -4.694204 4 H s
46 4.140373 2 C pz 75 3.955497 3 C pz
43 -3.300858 2 C s 101 -2.919497 5 H s
Vector 26 Occ=0.000000D+00 E= 1.861331D-01
MO Center= -4.3D-01, 4.3D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.745703 3 C s 14 11.013325 1 C s
44 7.728845 2 C px 131 6.721432 8 H s
45 -5.731946 2 C py 16 5.231262 1 C py
75 4.626567 3 C pz 15 4.489804 1 C px
121 -3.826972 7 H s 17 2.551116 1 C pz
Vector 27 Occ=0.000000D+00 E= 1.920499D-01
MO Center= -1.2D+00, 5.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.705534 3 C s 121 -4.602340 7 H s
44 -4.117844 2 C px 15 -4.070112 1 C px
46 -3.392727 2 C pz 68 -2.940122 3 C s
111 -2.765437 6 H s 74 2.650795 3 C py
14 2.350033 1 C s 131 -1.681850 8 H s
Vector 28 Occ=0.000000D+00 E= 1.968611D-01
MO Center= 1.4D-01, 1.5D-02, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.724434 3 C s 14 -10.046987 1 C s
43 -6.077327 2 C s 44 -5.502193 2 C px
101 -4.915073 5 H s 111 4.919295 6 H s
17 4.325282 1 C pz 73 3.328032 3 C px
121 -2.531126 7 H s 141 2.460027 9 H s
Vector 29 Occ=0.000000D+00 E= 2.056267D-01
MO Center= 2.4D-01, 4.1D-01, -6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.534746 2 C s 14 -24.308413 1 C s
44 -5.789637 2 C px 15 -4.142873 1 C px
141 -3.967786 9 H s 91 3.914611 4 H s
73 3.556638 3 C px 151 -2.848209 10 H s
101 -2.736545 5 H s 74 2.356536 3 C py
Vector 30 Occ=0.000000D+00 E= 2.143183D-01
MO Center= 1.5D-01, -2.9D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.752525 1 C s 43 -11.491953 2 C s
151 6.449294 10 H s 45 4.472050 2 C py
141 -4.204991 9 H s 46 4.042605 2 C pz
91 2.915574 4 H s 15 2.064766 1 C px
73 1.952954 3 C px 121 -1.884007 7 H s
Vector 31 Occ=0.000000D+00 E= 2.266504D-01
MO Center= 3.0D-01, -6.2D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.570431 3 C s 14 -11.982260 1 C s
73 -10.952665 3 C px 101 8.836573 5 H s
45 8.348603 2 C py 91 -7.796067 4 H s
141 -6.094655 9 H s 17 -4.779403 1 C pz
43 -4.222211 2 C s 75 -4.087896 3 C pz
Vector 32 Occ=0.000000D+00 E= 2.380753D-01
MO Center= 5.2D-02, 1.2D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.700514 2 C s 72 -35.100306 3 C s
14 -11.191085 1 C s 46 8.022577 2 C pz
111 6.838626 6 H s 74 -6.526016 3 C py
75 5.143024 3 C pz 45 -3.617546 2 C py
101 3.446215 5 H s 16 -3.208798 1 C py
Vector 33 Occ=0.000000D+00 E= 2.757859D-01
MO Center= 8.8D-01, -8.9D-01, 7.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.221377 2 C s 14 8.607519 1 C s
68 5.316296 3 C s 72 4.700954 3 C s
100 -3.194708 5 H s 90 -2.793243 4 H s
151 -2.589145 10 H s 121 -2.173340 7 H s
15 2.016841 1 C px 46 -1.967694 2 C pz
Vector 34 Occ=0.000000D+00 E= 2.980650D-01
MO Center= -7.0D-01, 1.1D-02, -8.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.428524 8 H s 140 -2.343528 9 H s
120 -2.269936 7 H s 45 2.074402 2 C py
150 1.974886 10 H s 131 -1.825409 8 H s
90 1.467925 4 H s 91 1.414502 4 H s
73 1.359151 3 C px 141 -1.336921 9 H s
Vector 35 Occ=0.000000D+00 E= 3.127266D-01
MO Center= -9.6D-01, 5.3D-01, -3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.040703 3 C s 110 -3.220746 6 H s
14 -3.081371 1 C s 46 -2.790787 2 C pz
120 2.627205 7 H s 74 2.297439 3 C py
39 2.066059 2 C s 13 -1.958735 1 C pz
151 -1.883128 10 H s 44 -1.866863 2 C px
Vector 36 Occ=0.000000D+00 E= 3.218711D-01
MO Center= -5.2D-01, -2.0D-01, -5.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.267348 3 C s 43 -5.462505 2 C s
130 2.836267 8 H s 150 -2.594624 10 H s
131 -2.243680 8 H s 46 -1.958192 2 C pz
110 -1.931464 6 H s 12 1.914242 1 C py
73 -1.883001 3 C px 90 -1.864276 4 H s
Vector 37 Occ=0.000000D+00 E= 3.598132D-01
MO Center= -7.1D-01, 4.7D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 41.135862 2 C s 14 -32.185263 1 C s
72 -15.180932 3 C s 10 -8.565342 1 C s
15 -5.533604 1 C px 39 5.129788 2 C s
110 4.633815 6 H s 44 -4.449326 2 C px
120 3.937223 7 H s 140 -3.902919 9 H s
Vector 38 Occ=0.000000D+00 E= 3.770513D-01
MO Center= 7.7D-01, -3.0D-01, 2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.912937 3 C px 43 7.549109 2 C s
101 -5.456080 5 H s 100 -4.870648 5 H s
45 -4.517388 2 C py 44 -3.972289 2 C px
91 3.416979 4 H s 74 3.332794 3 C py
150 -3.209945 10 H s 17 3.147429 1 C pz
Vector 39 Occ=0.000000D+00 E= 4.058982D-01
MO Center= -2.6D-01, 1.8D-01, 3.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.986317 2 C s 72 -15.454834 3 C s
14 8.783383 1 C s 10 6.537755 1 C s
140 -4.370155 9 H s 46 4.195340 2 C pz
74 -4.132178 3 C py 130 -3.947364 8 H s
120 -3.646785 7 H s 110 -3.260011 6 H s
Vector 40 Occ=0.000000D+00 E= 4.357445D-01
MO Center= 2.1D-01, 2.7D-01, -4.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.324554 2 C s 72 -18.523466 3 C s
39 11.774199 2 C s 68 -5.725365 3 C s
150 -5.365813 10 H s 10 -5.081590 1 C s
140 -4.778606 9 H s 14 -4.044045 1 C s
151 -3.592415 10 H s 11 -3.313544 1 C px
Vector 41 Occ=0.000000D+00 E= 4.493589D-01
MO Center= 3.3D-02, 3.3D-02, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.197900 3 C s 43 -4.253488 2 C s
40 3.598219 2 C px 44 -3.208220 2 C px
45 3.150660 2 C py 10 3.098956 1 C s
75 -2.932722 3 C pz 68 -2.863053 3 C s
73 -2.854869 3 C px 15 -2.756481 1 C px
Vector 42 Occ=0.000000D+00 E= 5.384155D-01
MO Center= -6.2D-02, 1.9D-01, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.386325 2 C s 14 5.375327 1 C s
10 4.564025 1 C s 43 -3.875009 2 C s
35 -2.886178 2 C s 6 -2.169324 1 C s
44 1.946045 2 C px 58 -1.646127 2 C dzz
56 -1.609120 2 C dyy 53 -1.524500 2 C dxx
UHF Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 3 Occ=1.000000D+00 E=-1.120274D+01
MO Center= 9.6D-01, -6.1D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.563829 3 C s 60 0.466178 3 C s
Vector 4 Occ=1.000000D+00 E=-1.042468D+00
MO Center= -1.1D-01, 1.8D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.348435 2 C s 6 0.271955 1 C s
64 0.164987 3 C s
Vector 5 Occ=1.000000D+00 E=-8.896009D-01
MO Center= -2.9D-01, 2.0D-02, 2.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.311012 1 C s 64 -0.263935 3 C s
Vector 6 Occ=1.000000D+00 E=-7.693779D-01
MO Center= 5.4D-01, -2.7D-01, 2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.282392 3 C s 35 -0.236470 2 C s
Vector 7 Occ=1.000000D+00 E=-6.159206D-01
MO Center= 2.0D-01, 6.3D-02, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171532 2 C py 99 0.171422 5 H s
Vector 8 Occ=1.000000D+00 E=-5.924144D-01
MO Center= -3.5D-01, 2.3D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207311 1 C pz 38 0.188105 2 C pz
109 -0.150712 6 H s
Vector 9 Occ=1.000000D+00 E=-5.557932D-01
MO Center= -1.0D-01, -4.0D-01, 1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.224612 4 H s 129 -0.175113 8 H s
8 0.162033 1 C py 66 -0.160919 3 C py
Vector 10 Occ=1.000000D+00 E=-4.957538D-01
MO Center= -2.7D-01, 1.8D-01, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -0.200639 2 C px 7 0.189472 1 C px
Vector 11 Occ=1.000000D+00 E=-4.884704D-01
MO Center= -2.4D-01, 1.7D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.200306 2 C pz 9 -0.169999 1 C pz
109 0.163113 6 H s
Vector 12 Occ=1.000000D+00 E=-4.791402D-01
MO Center= 7.9D-03, 1.4D-01, -9.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.195830 9 H s
Vector 13 Occ=0.000000D+00 E= 4.391016D-02
MO Center= -4.9D-01, 4.5D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.186823 1 C s 72 2.492266 3 C s
111 -1.723916 6 H s 121 -1.334937 7 H s
101 -1.318498 5 H s 151 -1.231547 10 H s
131 -1.059481 8 H s 141 -0.888437 9 H s
68 -0.859193 3 C s 44 0.742060 2 C px
Vector 14 Occ=0.000000D+00 E= 5.724049D-02
MO Center= 8.1D-01, 1.7D-01, 5.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.544907 2 C s 14 7.175751 1 C s
101 3.635148 5 H s 111 -2.242447 6 H s
73 -2.053174 3 C px 151 2.032933 10 H s
131 -1.728645 8 H s 121 -1.126037 7 H s
44 0.908627 2 C px 75 -0.912447 3 C pz
Vector 15 Occ=0.000000D+00 E= 6.043486D-02
MO Center= 1.5D-01, -5.1D-01, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.875893 2 C s 72 -4.230688 3 C s
14 -2.993288 1 C s 91 2.901914 4 H s
141 -2.773614 9 H s 111 -2.054607 6 H s
101 1.521965 5 H s 131 1.155426 8 H s
15 -0.925884 1 C px 121 0.847827 7 H s
Vector 16 Occ=0.000000D+00 E= 6.406218D-02
MO Center= 5.0D-02, -1.9D-02, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.534234 10 H s 121 -2.818256 7 H s
43 -2.473669 2 C s 141 -1.880196 9 H s
131 1.561539 8 H s 101 -1.492356 5 H s
14 1.203116 1 C s 46 1.061434 2 C pz
45 1.051664 2 C py 17 0.893543 1 C pz
Vector 17 Occ=0.000000D+00 E= 8.470046D-02
MO Center= 4.7D-01, 2.2D-01, 2.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.987546 2 C s 72 -6.297863 3 C s
14 -5.874878 1 C s 101 5.653575 5 H s
141 -4.732922 9 H s 91 -4.090853 4 H s
111 3.151742 6 H s 74 -2.786096 3 C py
73 -2.106070 3 C px 46 1.869783 2 C pz
Vector 18 Occ=0.000000D+00 E= 8.985387D-02
MO Center= -7.1D-01, -3.2D-01, -6.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.850458 2 C s 72 -6.629415 3 C s
91 5.386729 4 H s 111 5.021029 6 H s
121 -3.667049 7 H s 73 3.435869 3 C px
151 -3.086142 10 H s 101 -3.064608 5 H s
131 -2.792151 8 H s 17 2.631171 1 C pz
Vector 19 Occ=0.000000D+00 E= 9.419366D-02
MO Center= -4.0D-01, -4.6D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.090644 8 H s 151 -3.591325 10 H s
141 3.258797 9 H s 72 2.311263 3 C s
121 -2.124950 7 H s 91 -2.003013 4 H s
16 1.900899 1 C py 14 -1.667187 1 C s
46 -1.345734 2 C pz 111 -1.328985 6 H s
Vector 20 Occ=0.000000D+00 E= 1.008372D-01
MO Center= -6.7D-02, -2.0D-01, 9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.810281 7 H s 131 -2.294879 8 H s
14 -2.232855 1 C s 43 1.504974 2 C s
141 -1.092863 9 H s 46 1.083645 2 C pz
17 -1.019874 1 C pz 151 0.998173 10 H s
75 -0.990605 3 C pz 74 -0.936180 3 C py
Vector 21 Occ=0.000000D+00 E= 1.410358D-01
MO Center= -1.7D-01, 2.0D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.690484 2 C s 72 -8.749295 3 C s
46 4.247822 2 C pz 45 -3.641501 2 C py
14 -3.619179 1 C s 17 -1.979518 1 C pz
75 1.948785 3 C pz 39 -1.733308 2 C s
141 1.707923 9 H s 73 1.682211 3 C px
Vector 22 Occ=0.000000D+00 E= 1.581683D-01
MO Center= -6.4D-01, 3.0D-02, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.441345 2 C s 14 -14.723580 1 C s
72 -14.053609 3 C s 15 -7.030003 1 C px
75 3.989288 3 C pz 44 -3.908519 2 C px
46 3.828965 2 C pz 45 -3.134991 2 C py
74 -3.147028 3 C py 73 2.833009 3 C px
Vector 23 Occ=0.000000D+00 E= 1.725339D-01
MO Center= 4.9D-01, 3.2D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.585577 4 H s 43 -3.098886 2 C s
14 2.514278 1 C s 131 -2.356485 8 H s
74 2.270237 3 C py 46 1.917617 2 C pz
72 -1.659413 3 C s 45 -1.477082 2 C py
75 -1.421649 3 C pz 15 -1.316705 1 C px
Vector 24 Occ=0.000000D+00 E= 1.804072D-01
MO Center= -5.0D-01, 4.1D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.767965 3 C s 14 -7.392608 1 C s
44 -7.244801 2 C px 121 -5.465294 7 H s
15 -4.241128 1 C px 46 -3.826281 2 C pz
74 3.761971 3 C py 75 -3.434598 3 C pz
17 3.374404 1 C pz 16 3.134119 1 C py
Vector 25 Occ=0.000000D+00 E= 1.869824D-01
MO Center= 2.6D-01, 5.0D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.926880 1 C s 72 -14.343141 3 C s
44 11.568253 2 C px 15 6.710658 1 C px
131 5.775234 8 H s 75 5.681075 3 C pz
45 -5.185170 2 C py 74 -4.402552 3 C py
16 4.118270 1 C py 91 -3.829647 4 H s
Vector 26 Occ=0.000000D+00 E= 1.897414D-01
MO Center= -7.2D-01, -1.3D-01, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.112086 1 C s 43 -4.843046 2 C s
72 4.440048 3 C s 131 -3.801425 8 H s
45 2.825144 2 C py 44 2.807616 2 C px
111 -2.811874 6 H s 17 -1.871038 1 C pz
141 -1.863611 9 H s 10 -1.779431 1 C s
Vector 27 Occ=0.000000D+00 E= 1.993881D-01
MO Center= 3.3D-01, -2.3D-01, -5.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.724129 2 C s 72 -9.422446 3 C s
101 4.914458 5 H s 111 -4.744884 6 H s
73 -3.641838 3 C px 17 -3.558904 1 C pz
151 -2.920177 10 H s 16 2.667349 1 C py
121 2.068658 7 H s 15 -2.026168 1 C px
Vector 28 Occ=0.000000D+00 E= 2.066682D-01
MO Center= 8.9D-01, 3.9D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.676596 1 C s 43 -25.557024 2 C s
44 8.155763 2 C px 15 5.530750 1 C px
72 -5.151876 3 C s 151 4.061485 10 H s
101 3.975732 5 H s 46 3.744138 2 C pz
74 -3.662391 3 C py 73 -3.558282 3 C px
Vector 29 Occ=0.000000D+00 E= 2.087687D-01
MO Center= 2.0D-01, -5.7D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.682317 2 C s 72 -7.615225 3 C s
141 -6.061357 9 H s 45 4.512230 2 C py
46 4.285615 2 C pz 14 -3.890525 1 C s
151 2.982566 10 H s 91 2.830363 4 H s
121 2.113154 7 H s 73 1.974249 3 C px
Vector 30 Occ=0.000000D+00 E= 2.290202D-01
MO Center= 2.3D-01, -8.4D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.291374 1 C s 72 -11.058841 3 C s
73 10.127612 3 C px 101 -8.711928 5 H s
91 8.389341 4 H s 45 -6.113096 2 C py
141 4.522406 9 H s 74 4.488817 3 C py
17 4.173581 1 C pz 43 -4.047326 2 C s
Vector 31 Occ=0.000000D+00 E= 2.327027D-01
MO Center= 1.8D-01, -1.1D-01, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.739687 2 C s 72 -24.283050 3 C s
45 -6.539654 2 C py 14 -5.578081 1 C s
111 5.192556 6 H s 73 4.922322 3 C px
151 -4.640387 10 H s 75 4.042486 3 C pz
74 -3.014197 3 C py 141 2.774380 9 H s
Vector 32 Occ=0.000000D+00 E= 2.412651D-01
MO Center= 2.8D-01, 2.1D-01, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.981958 2 C s 72 -28.785959 3 C s
14 -9.138035 1 C s 46 7.531413 2 C pz
74 -5.458491 3 C py 111 5.207014 6 H s
141 -4.243759 9 H s 75 4.094698 3 C pz
101 3.801508 5 H s 16 -2.567152 1 C py
Vector 33 Occ=0.000000D+00 E= 2.911853D-01
MO Center= 9.1D-01, -8.5D-01, 8.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.547550 2 C s 14 -6.235820 1 C s
72 -5.744872 3 C s 68 -4.954590 3 C s
100 3.317227 5 H s 90 2.919524 4 H s
121 2.215592 7 H s 151 2.211317 10 H s
46 1.842103 2 C pz 91 -1.371140 4 H s
Vector 34 Occ=0.000000D+00 E= 3.002814D-01
MO Center= -9.1D-01, -6.6D-02, -4.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.692345 8 H s 120 -2.325059 7 H s
140 -2.232081 9 H s 45 2.156403 2 C py
131 -2.142796 8 H s 43 1.760395 2 C s
141 -1.638286 9 H s 150 1.630223 10 H s
91 1.492971 4 H s 12 1.469669 1 C py
Vector 35 Occ=0.000000D+00 E= 3.137700D-01
MO Center= -9.7D-01, 5.2D-01, -6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.173674 3 C s 14 -3.416320 1 C s
110 -3.275115 6 H s 46 -2.686913 2 C pz
120 2.613618 7 H s 74 2.161281 3 C py
68 -2.083102 3 C s 39 2.059647 2 C s
13 -1.968359 1 C pz 44 -1.878735 2 C px
Vector 36 Occ=0.000000D+00 E= 3.300673D-01
MO Center= -3.3D-01, -2.1D-01, -3.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.129294 3 C s 43 -6.950135 2 C s
130 2.690109 8 H s 150 -2.484800 10 H s
73 -2.469960 3 C px 90 -2.293385 4 H s
46 -2.202181 2 C pz 121 1.941449 7 H s
110 -1.913525 6 H s 39 1.769942 2 C s
Vector 37 Occ=0.000000D+00 E= 3.607232D-01
MO Center= -7.4D-01, 4.6D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.911539 2 C s 14 -32.324981 1 C s
72 -14.914266 3 C s 10 -8.521433 1 C s
15 -5.558478 1 C px 39 5.005930 2 C s
110 4.652564 6 H s 44 -4.561411 2 C px
120 3.970109 7 H s 130 3.803156 8 H s
Vector 38 Occ=0.000000D+00 E= 3.832496D-01
MO Center= 8.0D-01, -2.9D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.520274 3 C px 43 6.763623 2 C s
101 -5.234623 5 H s 100 -4.820768 5 H s
45 -4.480867 2 C py 44 -3.690386 2 C px
150 -3.477699 10 H s 91 3.243369 4 H s
74 3.221663 3 C py 17 2.952285 1 C pz
Vector 39 Occ=0.000000D+00 E= 4.090254D-01
MO Center= -2.2D-01, 1.9D-01, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.057505 2 C s 72 -16.135902 3 C s
14 8.550720 1 C s 10 6.033944 1 C s
140 -4.816433 9 H s 74 -4.336244 3 C py
46 4.262487 2 C pz 130 -4.039977 8 H s
120 -3.705057 7 H s 150 -3.346076 10 H s
Vector 40 Occ=0.000000D+00 E= 4.394975D-01
MO Center= 8.5D-02, 2.2D-01, -4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.735394 2 C s 72 -19.238817 3 C s
39 11.267690 2 C s 10 -6.185648 1 C s
68 -5.160929 3 C s 150 -5.046794 10 H s
14 -5.015165 1 C s 140 -4.246737 9 H s
11 -3.706273 1 C px 73 3.714542 3 C px
Vector 41 Occ=0.000000D+00 E= 4.571740D-01
MO Center= 1.3D-01, 3.0D-02, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.266592 2 C s 68 -4.492989 3 C s
72 3.794540 3 C s 40 3.122093 2 C px
43 3.067894 2 C s 44 -2.982460 2 C px
15 -2.673686 1 C px 14 -2.637811 1 C s
42 2.578862 2 C pz 45 2.498640 2 C py
Vector 42 Occ=0.000000D+00 E= 5.423051D-01
MO Center= -1.7D-01, 2.0D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.909004 2 C s 10 5.416623 1 C s
14 5.051128 1 C s 43 -3.824671 2 C s
35 -2.737812 2 C s 6 -2.502885 1 C s
44 1.900535 2 C px 120 -1.579601 7 H s
58 -1.567400 2 C dzz 56 -1.530990 2 C dyy
center of mass
--------------
x = 0.03713193 y = -0.00884578 z = 0.01607643
moments of inertia (a.u.)
------------------
95.004586094322 43.546887652225 -49.163436137526
43.546887652225 199.501338695364 34.970240487875
-49.163436137526 34.970240487875 193.612415300362
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 6.13 1.10 0.89 0.60 0.71 1.52 0.25 0.84 0.03 -0.02 0.05 0.15
2 C 6 5.93 1.10 0.89 0.59 0.72 1.54 0.18 0.75 -0.04 -0.06 0.05 0.21
3 C 6 6.20 1.10 0.89 0.58 0.74 1.44 0.31 0.85 0.04 0.03 0.04 0.15
4 H 1 0.95 0.27 0.52 0.11 0.00 0.01 0.03
5 H 1 0.94 0.27 0.52 0.11 0.00 0.01 0.03
6 H 1 0.96 0.27 0.53 0.12 0.01 0.01 0.03
7 H 1 0.96 0.27 0.53 0.12 0.01 0.01 0.03
8 H 1 0.97 0.27 0.53 0.13 0.01 0.01 0.03
9 H 1 0.98 0.27 0.53 0.13 0.01 0.01 0.03
10 H 1 0.99 0.27 0.54 0.14 0.01 0.01 0.03
Mulliken analysis of the alpha density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 3.08 0.55 0.44 0.30 0.36 0.76 0.12 0.42 0.02 -0.01 0.02 0.08
2 C 6 2.88 0.55 0.45 0.29 0.35 0.74 0.08 0.35 -0.03 -0.04 0.03 0.12
3 C 6 3.73 0.55 0.44 0.38 0.40 0.96 0.17 0.65 0.05 0.02 0.02 0.08
4 H 1 0.42 0.13 0.23 0.04 0.00 0.01 0.02
5 H 1 0.42 0.13 0.23 0.04 0.00 0.01 0.02
6 H 1 0.48 0.14 0.26 0.06 0.00 0.00 0.01
7 H 1 0.48 0.13 0.26 0.06 0.00 0.00 0.01
8 H 1 0.48 0.13 0.26 0.06 0.00 0.00 0.01
9 H 1 0.50 0.14 0.27 0.07 0.00 0.00 0.01
10 H 1 0.53 0.14 0.29 0.07 0.01 0.00 0.01
Mulliken analysis of the beta density
-------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 3.05 0.55 0.44 0.30 0.35 0.75 0.12 0.42 0.01 -0.01 0.02 0.08
2 C 6 3.05 0.55 0.44 0.30 0.37 0.80 0.10 0.40 -0.01 -0.02 0.03 0.09
3 C 6 2.47 0.55 0.45 0.20 0.34 0.49 0.14 0.21 -0.00 0.01 0.02 0.07
4 H 1 0.52 0.14 0.29 0.07 0.00 0.00 0.01
5 H 1 0.52 0.14 0.29 0.07 0.00 0.00 0.01
6 H 1 0.48 0.14 0.26 0.06 0.00 0.00 0.01
7 H 1 0.48 0.14 0.26 0.06 0.00 0.00 0.01
8 H 1 0.49 0.14 0.27 0.06 0.00 0.00 0.01
9 H 1 0.48 0.13 0.26 0.06 0.00 0.00 0.01
10 H 1 0.46 0.13 0.25 0.06 0.00 0.00 0.01
Mulliken analysis of the spin density
-------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 0.02 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00
2 C 6 -0.17 -0.00 0.00 -0.02 -0.02 -0.05 -0.01 -0.06 -0.02 -0.02 0.00 0.02
3 C 6 1.26 -0.00 -0.00 0.18 0.05 0.47 0.04 0.44 0.05 0.02 0.00 0.01
4 H 1 -0.10 -0.02 -0.06 -0.03 -0.00 0.00 0.01
5 H 1 -0.09 -0.02 -0.06 -0.03 0.00 0.00 0.01
6 H 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00
7 H 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00
8 H 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00
9 H 1 0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00
10 H 1 0.07 0.02 0.04 0.01 0.00 -0.00 -0.00
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000
1 1 0 0 -0.004226 -0.876114 0.871888 0.000000
1 0 1 0 0.035437 0.541803 -0.506367 -0.000000
1 0 0 1 -0.086443 -0.672749 0.586306 -0.000000
2 2 0 0 -15.822060 -58.190383 -54.233859 96.602181
2 1 1 0 0.365788 14.059201 11.703802 -25.397216
2 1 0 1 0.141341 -15.681669 -13.897174 29.720184
2 0 2 0 -15.570678 -25.392930 -23.062569 32.884821
2 0 1 1 -0.165201 11.306783 10.422460 -21.894444
2 0 0 2 -16.165412 -27.891175 -23.802633 35.528396
------------------------------------------------------------
EAF file 0: "/home/bylaska/Projects/Work/RUNARROWS/mp2-xxx-C3H7-78247.aoints.00" size=59244544 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 113 12 0 101 101
data(b): 5.92e+07 6.29e+06 0.00e+00 5.30e+07
time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
rate(mb/s): 0.00e+00 0.00e+00
------------------------------------------------------------
Parallel integral file used 1563 records with 0 large values
NWChem MP2 Semi-direct Energy/Gradient Module
---------------------------------------------
swnc: e theory=mp2 formula=C3H7 charge=0 mult=2 machinejob:Shirky
Basis functions = 157
Molecular orbitals = 157
Frozen core = 3
Frozen virtuals = 0
Active alpha occupied = 10
Active beta occupied = 9
Active alpha virtual = 144
Active beta virtual = 145
Use MO symmetry = F
Use skeleton AO sym = F
AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09
GA uses MA = F GA memory limited = T
Available:
local mem= 1.24D+08
global mem= 1.25D+08
local disk= 1.96D+09
mp2_memr nvloc 5
nvloc new 5
1 passes of 10: 1170660 54447 1496892.
Semi-direct pass number 1 of 1 for UHF alpha at 21.2s
vrange nnbf 12226
Node 0 wrote 4.9 Mb in 0.0 s Agg I/O rate: 3073.8 Mb/s
Done moints_semi at 26.2s
Done maket at 26.4s
Done multipass loop at 26.4s
GA uses MA = F GA memory limited = T
Available:
local mem= 1.24D+08
global mem= 1.25D+08
local disk= 1.96D+09
mp2_memr nvloc 5
nvloc new 5
1 passes of 9: 1164895 49490 1350180.
Semi-direct pass number 1 of 1 for UHF beta at 26.9s
vrange nnbf 12226
Node 0 wrote 4.4 Mb in 0.0 s Agg I/O rate: 3203.4 Mb/s
Done moints_semi at 31.3s
Done maket at 31.5s
Done multipass loop at 31.5s
-------------------------------------------
SCF energy -117.671158834473
Correlation energy -0.462172080618
Singlet pairs 0.000000000000
Triplet pairs 0.000000000000
Total MP2 energy -118.133330915092
-------------------------------------------
---------------------------------------------------
Spin Component Scaled (SCS) MP2
Same spin pairs -0.101552971316
Same spin scaling factor 0.333333333333
Opposite spin pairs -0.360619109303
Opposite spin scaling fact. 1.200000000000
SCS-MP2 correlation energy -0.466593921602
Total SCS-MP2 energy -118.137752756075
---------------------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 8.00D-07 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 2 2 2 9.1 9.1 9.1 9.4 9.4 9.4 4.7 0.0 0.0 0.0
mp2: make 2 2 2 0.33 0.34 0.34 0.35 0.35 0.35 0.17 0.0 0.0 0.0
mp2: tota 1 1 1 9.7 9.9 10. 11. 11. 11. 11. 0.0 0.0 0.0
The average no. of pstat calls per process was 5.00D+00
with a timing overhead of 4.00D-06s
Task times cpu: 28.5s wall: 30.1s
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: 755 755 3.15e+04 3775 1.62e+04 130 0 359
number of processes/call 1.40e+00 1.58e+00 1.47e+00 0.00e+00 0.00e+00
bytes total: 8.78e+07 4.61e+07 2.92e+07 0.00e+00 0.00e+00 2.87e+03
bytes remote: 7.26e+07 3.83e+07 1.95e+07 -1.92e+03 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 18746024 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 17 22
current total bytes 0 0
maximum total bytes 40065800 22516792
maximum total K-bytes 40066 22517
maximum total M-bytes 41 23
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, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 29.7s wall: 31.6s
# MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
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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.