Results from an EMSL Arrows Calculation
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EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.
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Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
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##################### start nwoutput #######################
nwout file for Id=61204
bylaska@archive.emsl.pnl.gov:chemdb2/5/52/test.out-452645-2021-7-15-15:10:29
argument 1 = test.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
#fetch_nwchem_input - version 1.0
######################### START NWCHEM INPUT DECK - NWJOB 123750 ########################
#
# NWChemJobId: 60edfa43e8d459f24e8ff3a9
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Jul 13 13:40:30 2021
# - adding tag osmiles:[C](Cl)Cl:osmiles to input deck.
# Generating xyz data from appendfile.
#
# - pubchem_synonyms = ['DICHLOROMETHANE', 'Methylene chloride', '75-09-2', 'Methylene dichloride', 'Methane, dichloro-', 'Methylene bichloride', 'Methane dichloride', 'Solaesthin', 'Solmethine', 'Freon 30', 'Narkotil', 'Aerothene MM', 'Metylenu chlorek'
#
# - queue_number = 123750
# - mformula = C1Cl2
# - name = [C](Cl)Cl
# - smiles = Cl[C]Cl
# - csmiles = Cl[C]Cl
# - InChI = InChI=1S/CCl2/c2-1-3
# - InChIKey = PFBUKDPBVNJDEW-UHFFFAOYSA-N
# - pubchem_cid = 6344
# - pubchem_smiles = C(Cl)Cl
# - pubchem_iupac = dichloromethane
# - pubchem_synonym0 = DICHLOROMETHANE
# - theory = ccsd(t)
# - pspw4 = False
# - paw = False
# - basis = default
# - basisHZ = default
# - theory_property = ccsd(t)
# - property_pspw4 = False
# - property_paw = False
# - basis_property = default
# - basisHZ_property = default
# - type = e
# - solvation_type =
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# ..
# _/ \_
# __/ \__
# __/ \_
# _/ \__
# __/ \__
# __/ \_
# _/ \__
# __/ \_
# __/ \_
#
#
#
#
# Cl Cl
#
#
#
#
#
# argument 1 = /home/bylaska/SNWC/tntjob_58031/dft-C1Cl2-58714-2016-8-3-15:56:4.nw
#
#
#
#============================== echo of input deck ==============================
#permanent_dir /home/bylaska/SNWC/tntjob_58031
#
#
#title "swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550 "
##vtag= resubmitjob:1 osmiles:[C](Cl)Cl:osmiles
#
#echo
#
#start dft-b3lyp-C1Cl2-58031
#
#memory 1900 mb
#
#charge 0
#
#
#
#geometry units angstroms print xyz noautosym noautoz
#C 0.070989 0.099861 -0.070138
#Cl -1.332375 0.305928 -0.863791
#Cl 1.308000 -0.340214 0.887871
#end
#
#
#basis "ao basis" cartesian print
# C library 6-311++G(2d,2p)
# Cl library 6-311++G(2d,2p)
#end
#
#dft
#direct
#noio
#grid nodisk
# mult 1
# xc b3lyp
#
# iterations 5001
#end
#
#driver; diagonal_hessian; maxiter 50; clear; end
#task dft optimize ignore
#task dft freq numerical
#unset scf:converged
#cosmo
# do_gasphase .true.
# rsolv 0.0
# ifscrn 2
# minbem 3
# maxbem 3
# radius 2.096000 1.750000 1.750000
#end
#task dft energy ignore
#
#
#### Generating HOMO and LUMO Gaussian cube files ###
#dplot
# TITLE HOMO_Orbital
# vectors dft-b3lyp-C1Cl2-58031.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 20
# gaussian
# output homo-restricted.cube
#end
#task dplot
#dplot
# TITLE LUMO_Orbital
# vectors dft-b3lyp-C1Cl2-58031.movecs
# LimitXYZ
# -15.0 15.0 96
# -15.0 15.0 96
# -15.0 15.0 96
# spin total
# orbitals view
# 1
# 21
# gaussian
# output lumo-restricted.cube
#end
#task dplot
#
#================================================================================
#
#
#
#
#
#
# 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 = we13550
# program = /home/bylaska/bin/nwchem
# date = Wed Aug 3 11:54:51 2016
#
# compiled = Mon_Oct_26_11:58:17_2015
# source = /home/bylaska/nwchem-releases/nwchem
# nwchem branch = Development
# nwchem revision = 27549
# ga revision = 10587
# input = /home/bylaska/SNWC/tntjob_58031/dft-C1Cl2-58714-2016-8-3-15:56:4.nw
# prefix = dft-b3lyp-C1Cl2-58031.
# data base = /home/bylaska/SNWC/tntjob_58031/dft-b3lyp-C1Cl2-58031.db
# status = startup
# nproc = 1
# time left = -1s
#
#
#
# Memory information
# ------------------
#
# heap = 62259200 doubles = 475.0 Mbytes
# stack = 62259197 doubles = 475.0 Mbytes
# global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
# total = 249036797 doubles = 1900.0 Mbytes
# verify = yes
# hardfail = no
#
#
# Directory information
# ---------------------
#
# 0 permanent = /home/bylaska/SNWC/tntjob_58031
# 0 scratch = .
#
#
#
#
# NWChem Input Module
# -------------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
# -------------------------------------------------------------------------------
#
# Scaling coordinates for geometry "geometry" by 1.889725989
# (inverse scale = 0.529177249)
#
#
#
# Geometry "geometry" -> ""
# -------------------------
#
# Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
#
# No. Tag Charge X Y Z
# ---- ---------------- ---------- -------------- -------------- --------------
# 1 C 6.0000 0.07070003 0.09945340 -0.06985130
# 2 Cl 17.0000 -1.33266398 0.30552040 -0.86350430
# 3 Cl 17.0000 1.30771103 -0.34062160 0.88815770
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
#
#
# Effective nuclear repulsion energy (a.u.) 113.7103803058
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0000000000 0.0000000000 0.0000000000
#
#
# XYZ format geometry
# -------------------
# 3
# geometry
# C 0.07070003 0.09945340 -0.06985130
# Cl -1.33266398 0.30552040 -0.86350430
# Cl 1.30771103 -0.34062160 0.88815770
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3.07148 | 1.62536
# 3 Cl | 1 C | 3.07140 | 1.62531
# ------------------------------------------------------------------------------
# number of included internuclear distances: 2
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3 Cl | 168.32
# ------------------------------------------------------------------------------
# number of included internuclear angles: 1
# ==============================================================================
#
#
#
# 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
#
# Cl (Chlorine)
# -------------
# Exponent Coefficients
# -------------- ---------------------------------------------------------
# 1 S 1.05819000E+05 0.000738
# 1 S 1.58720000E+04 0.005718
# 1 S 3.61965000E+03 0.029495
# 1 S 1.03080000E+03 0.117286
# 1 S 3.39908000E+02 0.362949
# 1 S 1.24538000E+02 0.584149
#
# 2 S 1.24538000E+02 0.134177
# 2 S 4.95135000E+01 0.624250
# 2 S 2.08056000E+01 0.291756
#
# 3 S 6.58346000E+00 1.000000
#
# 4 S 2.56468000E+00 1.000000
#
# 5 S 5.59763000E-01 1.000000
#
# 6 S 1.83273000E-01 1.000000
#
# 7 P 5.89776000E+02 0.002391
# 7 P 1.39849000E+02 0.018504
# 7 P 4.51413000E+01 0.081377
# 7 P 1.68733000E+01 0.221552
# 7 P 6.74110000E+00 0.772569
#
# 8 P 6.74110000E+00 -1.572244
# 8 P 2.77152000E+00 0.992389
#
# 9 P 1.02387000E+00 1.000000
#
# 10 P 3.81368000E-01 1.000000
#
# 11 P 1.09437000E-01 1.000000
#
# 12 S 4.83000000E-02 1.000000
#
# 13 P 4.83000000E-02 1.000000
#
# 14 D 1.50000000E+00 1.000000
#
# 15 D 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
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
#
# Deleted DRIVER restart files
#
#
#
# NWChem Geometry Optimization
# ----------------------------
#
#
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
# 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 =
#
#
# -------------------
# Energy Minimization
# -------------------
#
# USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
#
# Using diagonal initial Hessian
#
# --------
# 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 0.07070003 0.09945340 -0.06985130
# 2 Cl 17.0000 -1.33266398 0.30552040 -0.86350430
# 3 Cl 17.0000 1.30771103 -0.34062160 0.88815770
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
#
#
# Effective nuclear repulsion energy (a.u.) 113.7103803058
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -0.0000000000 0.0000000000 0.0000000000
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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: -956.62521336
#
# Non-variational initial energy
# ------------------------------
#
# Total energy = -957.434092
# 1-e energy = -1546.832212
# 2-e energy = 475.687739
# HOMO = -0.077623
# LUMO = -0.052245
#
# Time after variat. SCF: 1.4
# Time prior to 1st pass: 1.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.2572086063 -1.07D+03 4.36D-02 1.72D+00 5.3
# d= 0,ls=0.0,diis 2 -958.1452587359 1.12D-01 1.95D-02 1.77D+00 9.3
# d= 0,ls=0.0,diis 3 -958.2975205207 -1.52D-01 1.18D-02 4.45D-01 13.3
# d= 0,ls=0.0,diis 4 -958.3565074792 -5.90D-02 3.20D-03 1.23D-02 17.3
# d= 0,ls=0.0,diis 5 -958.3579961891 -1.49D-03 5.30D-04 1.48D-03 21.2
# Resetting Diis
# d= 0,ls=0.0,diis 6 -958.3581872060 -1.91D-04 5.09D-04 7.26D-05 25.4
# d= 0,ls=0.0,diis 7 -958.3582006442 -1.34D-05 1.04D-04 1.95D-05 29.5
# d= 0,ls=0.0,diis 8 -958.3582020998 -1.46D-06 1.16D-04 9.29D-06 33.7
# d= 0,ls=0.0,diis 9 -958.3582035483 -1.45D-06 2.20D-05 1.83D-06 37.8
# d= 0,ls=0.0,diis 10 -958.3582037421 -1.94D-07 2.99D-05 4.17D-07 41.9
# d= 0,ls=0.0,diis 11 -958.3582038065 -6.43D-08 4.72D-07 8.48D-10 46.1
#
#
# Total DFT energy = -958.358203806469
# One electron energy = -1546.649290196325
# Coulomb energy = 536.414176730199
# Exchange-Corr. energy = -61.833470646155
# Nuclear repulsion energy = 113.710380305813
#
# Numeric. integr. density = 40.000001256578
#
# Total iterative time = 44.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.284819D+00
# MO Center= 1.3D+00, -3.3D-01, 8.7D-01, r^2= 1.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 74 0.860593 3 Cl py 73 0.647079 3 Cl px
# 75 -0.589661 3 Cl pz 77 0.232622 3 Cl py
# 76 0.174902 3 Cl px 78 -0.159391 3 Cl pz
#
# Vector 11 Occ=2.000000D+00 E=-7.284815D+00
# MO Center= -1.3D+00, 3.0D-01, -8.4D-01, r^2= 1.7D-01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.875370 2 Cl py 38 -0.629722 2 Cl pz
# 36 0.586692 2 Cl px 40 0.236614 2 Cl py
# 41 -0.170213 2 Cl pz 39 0.158589 2 Cl px
#
# Vector 12 Occ=2.000000D+00 E=-9.405769D-01
# MO Center= 8.7D-04, 6.5D-04, -2.8D-04, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.436469 2 Cl s 71 0.436635 3 Cl s
# 6 0.270446 1 C s 33 -0.245942 2 Cl s
# 70 -0.246036 3 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-9.006251D-01
# MO Center= 6.5D-04, 1.5D-03, -1.3D-03, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.495382 2 Cl s 71 -0.495223 3 Cl s
# 33 -0.277060 2 Cl s 70 0.276972 3 Cl s
# 35 0.219563 2 Cl s 72 -0.219514 3 Cl s
# 51 0.196147 2 Cl s 88 -0.196131 3 Cl s
# 32 -0.151839 2 Cl s 69 0.151790 3 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.021638D-01
# MO Center= -5.1D-03, -7.4D-03, 5.2D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.425693 1 C s 34 -0.291349 2 Cl s
# 71 -0.291375 3 Cl s 35 -0.173896 2 Cl s
# 45 0.174491 2 Cl px 72 -0.173912 3 Cl s
# 82 -0.166012 3 Cl px 33 0.154609 2 Cl s
# 70 0.154622 3 Cl s
#
# Vector 15 Occ=2.000000D+00 E=-5.076775D-01
# MO Center= -7.0D-03, -9.8D-03, 6.8D-03, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.287383 2 Cl px 82 0.246963 3 Cl px
# 7 -0.196249 1 C px 84 0.197213 3 Cl pz
# 36 -0.192602 2 Cl px 73 -0.166455 3 Cl px
# 35 -0.157705 2 Cl s 47 0.157283 2 Cl pz
# 72 0.157688 3 Cl s
#
# Vector 16 Occ=2.000000D+00 E=-4.289508D-01
# MO Center= 4.5D-03, 6.1D-03, -4.2D-03, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.238376 2 Cl py 47 0.238376 2 Cl pz
# 83 0.238417 3 Cl py 84 0.238418 3 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.198056D-01
# MO Center= 1.7D-02, 2.3D-02, -1.6D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.250998 2 Cl py 83 0.225615 3 Cl py
# 82 0.221328 3 Cl px 47 -0.201835 2 Cl pz
# 37 -0.153603 2 Cl py
#
# Vector 18 Occ=2.000000D+00 E=-3.748181D-01
# MO Center= -1.1D-02, -1.5D-02, 1.0D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.276082 2 Cl py 47 0.276083 2 Cl pz
# 83 -0.276043 3 Cl py 84 -0.276043 3 Cl pz
# 37 -0.172327 2 Cl py 38 -0.172328 2 Cl pz
# 74 0.172304 3 Cl py 75 0.172304 3 Cl pz
# 49 0.162992 2 Cl py 50 0.162992 2 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.661945D-01
# MO Center= -9.1D-03, -1.2D-02, 8.7D-03, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.295173 2 Cl py 83 -0.277722 3 Cl py
# 82 -0.239146 3 Cl px 47 -0.224827 2 Cl pz
# 37 -0.185749 2 Cl py 84 0.177592 3 Cl pz
# 49 0.173114 2 Cl py 74 0.172720 3 Cl py
# 45 0.168010 2 Cl px 86 -0.166962 3 Cl py
#
# Vector 20 Occ=2.000000D+00 E=-1.626169D-01
# MO Center= 9.4D-02, 1.3D-01, -9.3D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.323605 1 C py 8 0.258478 1 C py
# 11 0.229993 1 C px 13 -0.227307 1 C pz
# 10 0.207999 1 C s 83 -0.189750 3 Cl py
# 86 -0.185120 3 Cl py 7 0.183702 1 C px
# 9 -0.181562 1 C pz 4 0.174334 1 C py
#
# Vector 21 Occ=0.000000D+00 E=-1.080608D-01
# MO Center= 3.5D-02, 4.9D-02, -3.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.342608 1 C py 13 0.342609 1 C pz
# 8 0.251299 1 C py 9 0.251299 1 C pz
# 16 0.185069 1 C py 17 0.185070 1 C pz
# 49 -0.175432 2 Cl py 50 -0.175433 2 Cl pz
# 86 -0.175444 3 Cl py 87 -0.175444 3 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-5.800297D-02
# MO Center= -2.4D-02, -3.3D-02, 2.3D-02, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.758475 1 C s 10 1.239531 1 C s
# 51 -1.234167 2 Cl s 88 -1.234041 3 Cl s
# 89 0.468314 3 Cl px 52 -0.443586 2 Cl px
# 35 -0.325001 2 Cl s 72 -0.325000 3 Cl s
# 85 0.323913 3 Cl px 54 -0.314724 2 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 1.367459D-02
# MO Center= -1.1D-01, -1.5D-01, 1.1D-01, r^2= 8.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.699952 1 C s 10 -2.356844 1 C s
# 51 -1.546214 2 Cl s 88 -1.548508 3 Cl s
# 52 -0.723121 2 Cl px 89 0.643628 3 Cl px
# 91 0.493122 3 Cl pz 48 0.449826 2 Cl px
# 35 0.425375 2 Cl s 72 0.425625 3 Cl s
#
# Vector 24 Occ=0.000000D+00 E= 2.294218D-02
# MO Center= -1.5D-01, -2.1D-01, 1.5D-01, r^2= 1.7D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 8.966162 2 Cl s 88 -8.966389 3 Cl s
# 15 6.345457 1 C px 17 4.209657 1 C pz
# 52 2.508835 2 Cl px 89 1.933043 3 Cl px
# 91 1.757893 3 Cl pz 16 -1.552826 1 C py
# 54 1.188919 2 Cl pz 90 -0.948532 3 Cl py
#
# Vector 25 Occ=0.000000D+00 E= 5.507051D-02
# MO Center= -1.6D-02, -2.3D-02, 1.6D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.570524 2 Cl py 54 0.570526 2 Cl pz
# 90 0.570561 3 Cl py 91 0.570562 3 Cl pz
# 49 -0.244277 2 Cl py 50 -0.244277 2 Cl pz
# 86 -0.244284 3 Cl py 87 -0.244285 3 Cl pz
# 52 -0.238878 2 Cl px 89 -0.238893 3 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.939612D-02
# MO Center= 7.5D-02, 1.1D-01, -7.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 90 0.649796 3 Cl py 53 0.637083 2 Cl py
# 52 0.483218 2 Cl px 91 -0.469159 3 Cl pz
# 14 0.433633 1 C s 54 -0.434759 2 Cl pz
# 89 0.431423 3 Cl px 10 -0.393509 1 C s
# 86 -0.268604 3 Cl py 49 -0.264902 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 7.094478D-02
# MO Center= -8.7D-02, -1.2D-01, 8.6D-02, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.979502 1 C s 51 -2.474757 2 Cl s
# 88 -2.473022 3 Cl s 52 -1.621074 2 Cl px
# 89 1.591810 3 Cl px 91 1.080008 3 Cl pz
# 54 -1.051390 2 Cl pz 35 0.656481 2 Cl s
# 72 0.656334 3 Cl s 85 -0.441536 3 Cl px
#
# Vector 28 Occ=0.000000D+00 E= 8.523361D-02
# MO Center= 3.5D-01, 5.0D-01, -3.5D-01, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 3.737245 1 C px 51 3.706306 2 Cl s
# 88 -3.707025 3 Cl s 17 2.479360 1 C pz
# 16 -0.914582 1 C py 11 -0.432655 1 C px
# 85 -0.365888 3 Cl px 13 -0.287046 1 C pz
# 89 0.272420 3 Cl px 50 -0.262640 2 Cl pz
#
# Vector 29 Occ=0.000000D+00 E= 8.605464D-02
# MO Center= -1.3D-02, -1.8D-02, 1.2D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.873417 2 Cl py 54 0.873418 2 Cl pz
# 90 -0.873387 3 Cl py 91 -0.873389 3 Cl pz
# 52 -0.365699 2 Cl px 89 0.365685 3 Cl px
# 49 -0.312599 2 Cl py 50 -0.312599 2 Cl pz
# 86 0.312586 3 Cl py 87 0.312587 3 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 8.875328D-02
# MO Center= -2.7D-01, -3.8D-01, 2.7D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 3.830128 2 Cl s 88 -3.830471 3 Cl s
# 15 3.254623 1 C px 17 2.159162 1 C pz
# 90 -1.057953 3 Cl py 53 0.949821 2 Cl py
# 52 0.934358 2 Cl px 91 0.851766 3 Cl pz
# 16 -0.796458 1 C py 54 -0.558605 2 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 1.333564D-01
# MO Center= 3.3D-01, 4.6D-01, -3.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.715791 1 C py 15 1.930355 1 C px
# 17 -1.907557 1 C pz 53 -1.645252 2 Cl py
# 90 -1.600510 3 Cl py 89 -1.244929 3 Cl px
# 54 1.200673 2 Cl pz 91 1.079262 3 Cl pz
# 52 -1.061814 2 Cl px 12 -0.317858 1 C py
#
# Vector 32 Occ=0.000000D+00 E= 1.361945D-01
# MO Center= 1.1D-01, 1.6D-01, -1.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.647858 1 C py 17 2.647857 1 C pz
# 53 -1.602555 2 Cl py 54 -1.602554 2 Cl pz
# 90 -1.602603 3 Cl py 91 -1.602602 3 Cl pz
# 15 -1.108652 1 C px 52 0.670986 2 Cl px
# 89 0.671006 3 Cl px 12 -0.316975 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.840036D-01
# MO Center= 1.5D-01, 2.1D-01, -1.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 9.201692 2 Cl s 88 -9.214524 3 Cl s
# 15 7.820411 1 C px 17 5.188967 1 C pz
# 35 2.167162 2 Cl s 72 -2.165138 3 Cl s
# 16 -1.914576 1 C py 48 1.526159 2 Cl px
# 11 1.354895 1 C px 85 1.265301 3 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.860487D-01
# MO Center= -1.3D-01, -1.9D-01, 1.3D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 28.013994 1 C s 51 -15.396746 2 Cl s
# 88 -15.395498 3 Cl s 89 4.142806 3 Cl px
# 52 -3.885705 2 Cl px 35 2.822986 2 Cl s
# 72 2.825408 3 Cl s 54 -2.789287 2 Cl pz
# 91 2.536936 3 Cl pz 16 -1.624062 1 C py
#
# Vector 35 Occ=0.000000D+00 E= 2.028843D-01
# MO Center= 1.9D-01, 2.7D-01, -1.9D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 36.648175 2 Cl s 88 -36.646933 3 Cl s
# 15 24.595098 1 C px 17 16.316613 1 C pz
# 52 7.097848 2 Cl px 16 -6.018692 1 C py
# 89 5.356369 3 Cl px 91 4.991168 3 Cl pz
# 35 -3.919951 2 Cl s 72 3.919461 3 Cl s
#
# Vector 36 Occ=0.000000D+00 E= 3.377334D-01
# MO Center= -5.6D-02, -7.9D-02, 5.6D-02, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.991417 1 C s 10 4.366243 1 C s
# 51 -3.791933 2 Cl s 88 -3.793506 3 Cl s
# 6 -2.072863 1 C s 35 2.014322 2 Cl s
# 72 2.014173 3 Cl s 52 -1.934090 2 Cl px
# 89 1.620534 3 Cl px 24 -1.438011 1 C dxx
#
# Vector 37 Occ=0.000000D+00 E= 3.514471D-01
# MO Center= -4.0D-03, -5.7D-03, 4.0D-03, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 0.493197 2 Cl dxy 99 0.463995 3 Cl dxy
# 49 -0.363036 2 Cl py 50 -0.363037 2 Cl pz
# 63 0.363758 2 Cl dxz 86 0.363093 3 Cl py
# 87 0.363094 3 Cl pz 25 -0.338163 1 C dxy
# 53 0.338126 2 Cl py 54 0.338127 2 Cl pz
#
# Vector 38 Occ=0.000000D+00 E= 3.641863D-01
# MO Center= -1.5D-02, -2.1D-02, 1.5D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.109533 2 Cl s 88 -2.109622 3 Cl s
# 15 1.842301 1 C px 17 1.222224 1 C pz
# 11 -0.512379 1 C px 62 0.474458 2 Cl dxy
# 90 -0.473743 3 Cl py 16 -0.450856 1 C py
# 52 0.448739 2 Cl px 86 0.412483 3 Cl py
#
# Vector 39 Occ=0.000000D+00 E= 3.749354D-01
# MO Center= 7.9D-03, 1.1D-02, -7.6D-03, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 0.493029 3 Cl dxz 64 0.452310 2 Cl dyy
# 101 0.412859 3 Cl dyy 63 0.376336 2 Cl dxz
# 66 -0.357392 2 Cl dzz 26 0.288214 1 C dxz
# 27 0.286836 1 C dyy 103 -0.250309 3 Cl dzz
# 99 0.215361 3 Cl dxy 29 -0.201483 1 C dzz
#
# Vector 40 Occ=0.000000D+00 E= 3.756790D-01
# MO Center= 3.9D-03, 5.2D-03, -3.6D-03, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.798712 2 Cl dyz 102 0.667605 3 Cl dyz
# 10 0.630758 1 C s 99 -0.540624 3 Cl dxy
# 28 0.452261 1 C dyz 62 -0.410786 2 Cl dxy
# 48 -0.364200 2 Cl px 25 -0.350384 1 C dxy
# 85 0.298696 3 Cl px 87 0.252268 3 Cl pz
#
# Vector 41 Occ=0.000000D+00 E= 4.147063D-01
# MO Center= -4.3D-02, -6.0D-02, 4.2D-02, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.082737 2 Cl py 50 1.082741 2 Cl pz
# 86 1.082776 3 Cl py 87 1.082777 3 Cl pz
# 53 -0.835998 2 Cl py 54 -0.835999 2 Cl pz
# 90 -0.836024 3 Cl py 91 -0.836027 3 Cl pz
# 46 -0.474576 2 Cl py 47 -0.474578 2 Cl pz
#
# Vector 42 Occ=0.000000D+00 E= 4.180884D-01
# MO Center= -1.2D-02, -1.7D-02, 1.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 -0.578462 3 Cl dxz 64 0.532725 2 Cl dyy
# 101 -0.488233 3 Cl dyy 63 0.447415 2 Cl dxz
# 66 -0.418815 2 Cl dzz 103 0.298332 3 Cl dzz
# 99 -0.249126 3 Cl dxy 98 0.189901 3 Cl dxx
# 102 -0.189904 3 Cl dyz
#
# Vector 43 Occ=0.000000D+00 E= 4.183272D-01
# MO Center= 2.0D-01, 2.7D-01, -1.9D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.443660 1 C s 14 6.180135 1 C s
# 51 -4.353733 2 Cl s 88 -4.339531 3 Cl s
# 6 -2.836372 1 C s 85 2.138158 3 Cl px
# 50 -1.549822 2 Cl pz 27 -1.511329 1 C dyy
# 29 -1.445856 1 C dzz 24 -1.328332 1 C dxx
#
# Vector 44 Occ=0.000000D+00 E= 4.183320D-01
# MO Center= -1.8D-02, -1.9D-02, 1.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.937529 2 Cl dyz 102 -0.789422 3 Cl dyz
# 99 0.655513 3 Cl dxy 88 0.549868 3 Cl s
# 62 -0.510747 2 Cl dxy 51 -0.422105 2 Cl s
# 15 -0.299958 1 C px 35 0.235402 2 Cl s
# 59 0.234139 2 Cl dyz 72 -0.213595 3 Cl s
#
# Vector 45 Occ=0.000000D+00 E= 4.245035D-01
# MO Center= -2.5D-01, -3.5D-01, 2.5D-01, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 6.889943 1 C s 14 6.522439 1 C s
# 51 -4.341494 2 Cl s 88 -4.341619 3 Cl s
# 6 -2.039759 1 C s 48 -1.791125 2 Cl px
# 87 1.415478 3 Cl pz 89 1.300001 3 Cl px
# 86 -1.251453 3 Cl py 27 -1.120403 1 C dyy
#
# Vector 46 Occ=0.000000D+00 E= 4.571000D-01
# MO Center= -1.2D-02, -1.7D-02, 1.2D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.122289 2 Cl py 50 1.122291 2 Cl pz
# 86 -1.122244 3 Cl py 87 -1.122247 3 Cl pz
# 53 -0.746899 2 Cl py 54 -0.746901 2 Cl pz
# 90 0.746875 3 Cl py 91 0.746877 3 Cl pz
# 46 -0.489718 2 Cl py 47 -0.489719 2 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.655935D-01
# MO Center= 1.1D-01, 1.5D-01, -1.1D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.868596 2 Cl s 88 -2.869135 3 Cl s
# 15 2.208956 1 C px 17 1.465484 1 C pz
# 48 1.437417 2 Cl px 35 1.346764 2 Cl s
# 72 -1.346768 3 Cl s 86 -1.320855 3 Cl py
# 87 1.224564 3 Cl pz 49 1.025396 2 Cl py
#
# Vector 48 Occ=0.000000D+00 E= 4.781715D-01
# MO Center= -7.7D-02, -1.1D-01, 7.6D-02, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 13.985547 2 Cl s 88 -13.987421 3 Cl s
# 15 9.934175 1 C px 17 6.590523 1 C pz
# 35 3.773972 2 Cl s 72 -3.773907 3 Cl s
# 11 3.039627 1 C px 85 2.767111 3 Cl px
# 48 2.658274 2 Cl px 16 -2.431103 1 C py
#
# Vector 49 Occ=0.000000D+00 E= 5.264044D-01
# MO Center= 4.5D-02, 6.3D-02, -4.4D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 0.931224 1 C py 17 0.931225 1 C pz
# 12 -0.758945 1 C py 13 -0.758947 1 C pz
# 8 0.563183 1 C py 9 0.563185 1 C pz
# 53 -0.418364 2 Cl py 54 -0.418365 2 Cl pz
# 90 -0.418373 3 Cl py 91 -0.418374 3 Cl pz
#
#
# center of mass
# --------------
# x = -0.00055756 y = -0.00078432 z = 0.00055087
#
# moments of inertia (a.u.)
# ------------------
# 218.395350199961 106.166843420904 -288.528547111406
# 106.166843420904 627.371394294678 71.020425430301
# -288.528547111406 71.020425430301 462.113184716723
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.114917 -0.057458 -0.057458 -0.000000
# 1 0 1 0 -0.161737 -0.080869 -0.080869 0.000000
# 1 0 0 1 0.113621 0.056811 0.056811 0.000000
#
# 2 2 0 0 -21.492721 -116.617195 -116.617195 211.741668
# 2 1 1 0 -1.357735 25.125381 25.125381 -51.608496
# 2 1 0 1 1.515813 -69.374259 -69.374259 140.264331
# 2 0 2 0 -23.318400 -18.120263 -18.120263 12.922126
# 2 0 1 1 0.879642 17.705073 17.705073 -34.530505
# 2 0 0 2 -22.115246 -57.687080 -57.687080 93.258914
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.133604 0.187940 -0.132000 -0.028591 -0.040260 0.028289
# 2 Cl -2.518370 0.577350 -1.631787 0.012398 0.020593 -0.015402
# 3 Cl 2.471216 -0.643681 1.678375 0.016193 0.019667 -0.012887
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.02 | 10.45 |
# ----------------------------------------
# | WALL | 0.01 | 10.52 |
# ----------------------------------------
#
#@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
#@ ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 0 -958.35820381 0.0D+00 0.04026 0.02326 0.00000 0.00000 59.3
#
#
# Restricting large step in mode 1 eval= 8.9D-02 step= 7.8D-01 new= 3.0D-01
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 59.0
# Time prior to 1st pass: 59.0
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.3652626849 -1.07D+03 8.81D-03 7.11D-02 63.2
# d= 0,ls=0.0,diis 2 -958.3862498791 -2.10D-02 3.41D-03 3.71D-03 67.5
# d= 0,ls=0.0,diis 3 -958.3870757123 -8.26D-04 6.57D-04 1.02D-03 71.8
# d= 0,ls=0.0,diis 4 -958.3871299291 -5.42D-05 6.64D-04 9.51D-04 75.7
# d= 0,ls=0.0,diis 5 -958.3872680121 -1.38D-04 4.37D-04 4.78D-05 79.5
# d= 0,ls=0.0,diis 6 -958.3872786382 -1.06D-05 1.67D-04 3.74D-06 83.4
# d= 0,ls=0.0,diis 7 -958.3872796998 -1.06D-06 2.77D-05 5.28D-07 87.2
# d= 0,ls=0.0,diis 8 -958.3872797822 -8.24D-08 1.24D-05 1.03D-07 91.3
# d= 0,ls=0.0,diis 9 -958.3872797999 -1.77D-08 8.01D-07 2.10D-10 96.3
#
#
# Total DFT energy = -958.387279799897
# One electron energy = -1545.855064110419
# Coulomb energy = 535.973642513679
# Exchange-Corr. energy = -61.820585007218
# Nuclear repulsion energy = 113.314726804061
#
# Numeric. integr. density = 39.999999270875
#
# Total iterative time = 37.3s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.284683D+00
# MO Center= 1.3D+00, -3.8D-01, 9.1D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 74 0.848933 3 Cl py 73 0.703732 3 Cl px
# 75 -0.554281 3 Cl pz 77 0.229476 3 Cl py
# 76 0.190219 3 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-7.283595D+00
# MO Center= -1.4D+00, 2.6D-01, -8.3D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.890578 2 Cl py 38 -0.666992 2 Cl pz
# 36 0.534000 2 Cl px 40 0.240730 2 Cl py
# 41 -0.180290 2 Cl pz
#
# Vector 12 Occ=2.000000D+00 E=-9.439182D-01
# MO Center= 4.7D-02, -3.1D-02, 5.0D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.456422 3 Cl s 34 0.427554 2 Cl s
# 6 0.268111 1 C s 70 -0.252476 3 Cl s
# 33 -0.236244 2 Cl s 72 0.150502 3 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.987815D-01
# MO Center= -7.9D-02, -6.9D-03, -2.6D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.514065 2 Cl s 71 -0.486973 3 Cl s
# 33 -0.285641 2 Cl s 70 0.270770 3 Cl s
# 35 0.206506 2 Cl s 72 -0.197975 3 Cl s
# 32 -0.156483 2 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.099880D-01
# MO Center= -2.7D-03, -3.9D-02, 3.8D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.423204 1 C s 71 -0.287266 3 Cl s
# 34 -0.282962 2 Cl s 45 0.191946 2 Cl px
# 72 -0.184320 3 Cl s 35 -0.181670 2 Cl s
# 82 -0.166566 3 Cl px 70 0.158533 3 Cl s
# 33 0.156288 2 Cl s
#
# Vector 15 Occ=2.000000D+00 E=-5.075472D-01
# MO Center= -4.6D-02, -3.9D-02, 1.9D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.304398 2 Cl px 84 0.215073 3 Cl pz
# 82 0.212575 3 Cl px 36 -0.203890 2 Cl px
# 7 -0.197754 1 C px 35 -0.161764 2 Cl s
# 72 0.158388 3 Cl s 42 0.152929 2 Cl px
#
# Vector 16 Occ=2.000000D+00 E=-4.295630D-01
# MO Center= 2.7D-02, -1.8D-02, 2.9D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 0.242212 3 Cl py 84 0.242212 3 Cl pz
# 46 0.233684 2 Cl py 47 0.233684 2 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.206755D-01
# MO Center= 4.6D-02, 1.3D-02, 5.9D-03, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.253318 3 Cl px 46 0.247267 2 Cl py
# 47 -0.214289 2 Cl pz 83 0.213513 3 Cl py
# 37 -0.154713 2 Cl py
#
# Vector 18 Occ=2.000000D+00 E=-3.755364D-01
# MO Center= -7.8D-02, -4.8D-02, 1.5D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.281637 2 Cl py 47 0.281637 2 Cl pz
# 83 -0.273917 3 Cl py 84 -0.273917 3 Cl pz
# 37 -0.174532 2 Cl py 38 -0.174532 2 Cl pz
# 74 0.169812 3 Cl py 75 0.169813 3 Cl pz
# 49 0.166581 2 Cl py 50 0.166581 2 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.679320D-01
# MO Center= -7.1D-02, -4.2D-02, 1.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.305495 2 Cl py 82 -0.279457 3 Cl px
# 83 -0.257584 3 Cl py 47 -0.256295 2 Cl pz
# 37 -0.190312 2 Cl py 49 0.183551 2 Cl py
# 73 0.179746 3 Cl px 38 0.162716 2 Cl pz
# 85 -0.160716 3 Cl px 86 -0.159510 3 Cl py
#
# Vector 20 Occ=2.000000D+00 E=-1.805267D-01
# MO Center= 1.6D-01, 2.3D-01, -1.6D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.417315 1 C s 14 0.388869 1 C s
# 12 0.269635 1 C py 8 0.229843 1 C py
# 45 -0.218379 2 Cl px 83 -0.200317 3 Cl py
# 6 0.191950 1 C s 11 0.192015 1 C px
# 13 -0.189238 1 C pz 84 0.185449 3 Cl pz
#
# Vector 21 Occ=0.000000D+00 E=-1.152884D-01
# MO Center= 6.6D-02, 8.4D-02, -5.6D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.337932 1 C py 13 0.337932 1 C pz
# 8 0.254863 1 C py 9 0.254863 1 C pz
# 86 -0.172422 3 Cl py 87 -0.172422 3 Cl pz
# 49 -0.170663 2 Cl py 50 -0.170663 2 Cl pz
# 4 0.167658 1 C py 5 0.167659 1 C pz
#
# Vector 22 Occ=0.000000D+00 E=-5.481120D-02
# MO Center= -6.0D-02, -6.6D-02, 4.1D-02, r^2= 5.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.783697 1 C s 51 -1.328317 2 Cl s
# 88 -1.311467 3 Cl s 10 1.218559 1 C s
# 89 0.487353 3 Cl px 52 -0.467154 2 Cl px
# 85 0.340699 3 Cl px 16 -0.330866 1 C py
# 54 -0.327892 2 Cl pz 35 -0.323388 2 Cl s
#
# Vector 23 Occ=0.000000D+00 E= 9.649512D-03
# MO Center= -1.7D-01, -2.9D-01, 2.2D-01, r^2= 9.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.997031 1 C s 10 -2.191932 1 C s
# 88 -1.802987 3 Cl s 51 -1.576428 2 Cl s
# 52 -0.781272 2 Cl px 89 0.667892 3 Cl px
# 91 0.594218 3 Cl pz 48 0.433737 2 Cl px
# 16 -0.407409 1 C py 54 -0.391874 2 Cl pz
#
# Vector 24 Occ=0.000000D+00 E= 2.192910D-02
# MO Center= -2.9D-01, -3.9D-01, 2.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 6.251332 2 Cl s 88 -6.279459 3 Cl s
# 15 4.437155 1 C px 17 2.940493 1 C pz
# 52 2.222957 2 Cl px 91 1.619114 3 Cl pz
# 89 1.319196 3 Cl px 16 -1.082665 1 C py
# 90 -1.066770 3 Cl py 54 0.733692 2 Cl pz
#
# Vector 25 Occ=0.000000D+00 E= 5.374361D-02
# MO Center= -3.8D-02, -8.0D-02, 6.4D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 90 0.576890 3 Cl py 91 0.576891 3 Cl pz
# 53 0.568072 2 Cl py 54 0.568073 2 Cl pz
# 86 -0.247647 3 Cl py 87 -0.247647 3 Cl pz
# 49 -0.245551 2 Cl py 50 -0.245551 2 Cl pz
# 89 -0.241543 3 Cl px 52 -0.237851 2 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.841592D-02
# MO Center= 1.2D-01, 1.3D-01, -8.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.676454 1 C s 90 -0.639268 3 Cl py
# 53 -0.612763 2 Cl py 14 -0.560635 1 C s
# 52 -0.486014 2 Cl px 91 0.465692 3 Cl pz
# 89 -0.414559 3 Cl px 54 0.409269 2 Cl pz
# 86 0.248598 3 Cl py 49 0.245686 2 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 7.294661D-02
# MO Center= -2.0D-01, -2.8D-01, 1.9D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.879825 1 C s 51 -2.514021 2 Cl s
# 88 -2.354355 3 Cl s 52 -1.659527 2 Cl px
# 89 1.511020 3 Cl px 91 1.113007 3 Cl pz
# 54 -0.992656 2 Cl pz 35 0.770111 2 Cl s
# 72 0.734265 3 Cl s 90 -0.480345 3 Cl py
#
# Vector 28 Occ=0.000000D+00 E= 8.042815D-02
# MO Center= 4.2D-01, 6.2D-01, -4.4D-01, r^2= 8.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.024071 1 C px 17 0.689507 1 C pz
# 11 -0.555643 1 C px 85 -0.525759 3 Cl px
# 52 -0.431816 2 Cl px 90 0.415438 3 Cl py
# 53 -0.402928 2 Cl py 13 -0.377591 1 C pz
# 88 -0.352408 3 Cl s 48 -0.347367 2 Cl px
#
# Vector 29 Occ=0.000000D+00 E= 8.513506D-02
# MO Center= -6.2D-02, -5.9D-02, 3.3D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.880018 2 Cl py 54 0.880018 2 Cl pz
# 90 -0.874577 3 Cl py 91 -0.874578 3 Cl pz
# 52 -0.368462 2 Cl px 89 0.366184 3 Cl px
# 49 -0.314802 2 Cl py 50 -0.314803 2 Cl pz
# 86 0.311841 3 Cl py 87 0.311841 3 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.144208D-02
# MO Center= -4.1D-01, -5.4D-01, 3.7D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -3.412780 3 Cl s 15 3.340729 1 C px
# 51 3.344238 2 Cl s 17 2.216311 1 C pz
# 53 1.073286 2 Cl py 90 -1.064866 3 Cl py
# 16 -0.817554 1 C py 54 -0.774172 2 Cl pz
# 89 -0.764870 3 Cl px 91 0.744616 3 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 1.236786D-01
# MO Center= 4.9D-01, 6.8D-01, -4.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.016832 1 C s 16 -2.792197 1 C py
# 51 -2.313550 2 Cl s 88 -2.228339 3 Cl s
# 15 -2.026212 1 C px 17 1.943823 1 C pz
# 89 1.720244 3 Cl px 53 1.573581 2 Cl py
# 54 -1.464818 2 Cl pz 90 1.230393 3 Cl py
#
# Vector 32 Occ=0.000000D+00 E= 1.283875D-01
# MO Center= 2.1D-01, 3.0D-01, -2.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.458573 1 C py 17 2.458574 1 C pz
# 53 -1.471924 2 Cl py 54 -1.471925 2 Cl pz
# 90 -1.478589 3 Cl py 91 -1.478591 3 Cl pz
# 15 -1.029402 1 C px 52 0.616292 2 Cl px
# 89 0.619083 3 Cl px 12 -0.309564 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.643245D-01
# MO Center= 3.6D-01, 4.9D-01, -3.4D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -9.588148 3 Cl s 51 9.305588 2 Cl s
# 15 7.703187 1 C px 17 5.140033 1 C pz
# 16 -1.914722 1 C py 48 1.305618 2 Cl px
# 35 1.280813 2 Cl s 72 -1.279517 3 Cl s
# 11 1.055979 1 C px 87 0.955203 3 Cl pz
#
# Vector 34 Occ=0.000000D+00 E= 1.802839D-01
# MO Center= 6.8D-04, -4.2D-02, 4.3D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 29.397731 1 C s 88 -16.375796 3 Cl s
# 51 -15.874728 2 Cl s 52 -4.160228 2 Cl px
# 89 4.124145 3 Cl px 16 -2.870267 1 C py
# 72 2.874720 3 Cl s 91 2.872534 3 Cl pz
# 35 2.775982 2 Cl s 54 -2.660160 2 Cl pz
#
# Vector 35 Occ=0.000000D+00 E= 1.948815D-01
# MO Center= 1.4D-01, 2.3D-01, -1.7D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 27.343530 2 Cl s 88 -27.200104 3 Cl s
# 15 17.744539 1 C px 17 11.749196 1 C pz
# 52 6.414791 2 Cl px 91 4.662267 3 Cl pz
# 16 -4.319591 1 C py 35 -3.949325 2 Cl s
# 72 3.900516 3 Cl s 89 3.514401 3 Cl px
#
# Vector 36 Occ=0.000000D+00 E= 3.371659D-01
# MO Center= -1.2D-01, -1.7D-01, 1.2D-01, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.719830 1 C s 10 4.641367 1 C s
# 88 -3.211453 3 Cl s 51 -3.086709 2 Cl s
# 6 -2.099842 1 C s 35 2.016068 2 Cl s
# 72 1.989537 3 Cl s 52 -1.822126 2 Cl px
# 24 -1.359074 1 C dxx 91 1.325262 3 Cl pz
#
# Vector 37 Occ=0.000000D+00 E= 3.499673D-01
# MO Center= -2.2D-02, -3.9D-02, 2.9D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 0.497442 2 Cl dxy 99 0.426542 3 Cl dxy
# 63 0.419884 2 Cl dxz 103 0.363131 3 Cl dzz
# 86 0.360126 3 Cl py 87 0.360126 3 Cl pz
# 49 -0.348855 2 Cl py 50 -0.348855 2 Cl pz
# 25 -0.338140 1 C dxy 90 -0.332330 3 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.660025D-01
# MO Center= -9.4D-03, -1.8D-02, 1.4D-02, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.764344 2 Cl s 88 -2.765054 3 Cl s
# 15 2.650690 1 C px 17 1.753141 1 C pz
# 11 -0.776222 1 C px 16 -0.643302 1 C py
# 90 -0.602688 3 Cl py 53 0.597168 2 Cl py
# 13 -0.519256 1 C pz 62 0.517141 2 Cl dxy
#
# Vector 39 Occ=0.000000D+00 E= 3.722764D-01
# MO Center= 1.1D-02, -2.3D-02, 2.8D-02, r^2= 4.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 3.902781 1 C s 6 -1.180335 1 C s
# 14 -1.029094 1 C s 48 -0.805427 2 Cl px
# 65 0.776474 2 Cl dyz 85 0.654451 3 Cl px
# 27 -0.641039 1 C dyy 24 -0.623188 1 C dxx
# 102 0.568073 3 Cl dyz 29 -0.554709 1 C dzz
#
# Vector 40 Occ=0.000000D+00 E= 3.734075D-01
# MO Center= 3.4D-02, -1.3D-02, 2.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 0.550353 3 Cl dxz 64 0.447345 2 Cl dyy
# 66 -0.396540 2 Cl dzz 101 0.375745 3 Cl dyy
# 99 0.319253 3 Cl dxy 63 0.287371 2 Cl dxz
# 26 0.279881 1 C dxz 27 0.279814 1 C dyy
# 98 -0.199542 3 Cl dxx 102 0.199543 3 Cl dyz
#
# Vector 41 Occ=0.000000D+00 E= 4.091866D-01
# MO Center= 1.8D-01, 2.0D-01, -1.2D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 8.681819 1 C s 14 5.186149 1 C s
# 88 -3.718411 3 Cl s 51 -3.628656 2 Cl s
# 6 -2.577845 1 C s 85 2.078405 3 Cl px
# 48 -1.511042 2 Cl px 50 -1.454065 2 Cl pz
# 27 -1.354854 1 C dyy 29 -1.327037 1 C dzz
#
# Vector 42 Occ=0.000000D+00 E= 4.133223D-01
# MO Center= -1.0D-01, -1.5D-01, 1.1D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.081965 3 Cl py 87 1.081966 3 Cl pz
# 49 1.074325 2 Cl py 50 1.074326 2 Cl pz
# 90 -0.822921 3 Cl py 91 -0.822922 3 Cl pz
# 53 -0.818576 2 Cl py 54 -0.818577 2 Cl pz
# 83 -0.473919 3 Cl py 84 -0.473919 3 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.141821D-01
# MO Center= -9.9D-02, -5.3D-02, 1.2D-02, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 65 0.977084 2 Cl dyz 99 0.699957 3 Cl dxy
# 102 -0.633480 3 Cl dyz 51 0.624892 2 Cl s
# 48 0.619063 2 Cl px 35 0.594829 2 Cl s
# 88 -0.583498 3 Cl s 11 0.561332 1 C px
# 72 -0.508458 3 Cl s 87 0.430441 3 Cl pz
#
# Vector 44 Occ=0.000000D+00 E= 4.151223D-01
# MO Center= -7.8D-02, -4.6D-02, 1.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 0.621691 3 Cl dxz 64 -0.543391 2 Cl dyy
# 66 0.476970 2 Cl dzz 101 0.432593 3 Cl dyy
# 63 -0.358342 2 Cl dxz 99 0.353091 3 Cl dxy
# 98 -0.223676 3 Cl dxx 102 0.223676 3 Cl dyz
# 103 -0.208917 3 Cl dzz 94 0.154819 3 Cl dxz
#
# Vector 45 Occ=0.000000D+00 E= 4.218170D-01
# MO Center= -3.3D-01, -4.3D-01, 2.9D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 6.817434 1 C s 10 5.494505 1 C s
# 88 -4.401721 3 Cl s 51 -4.367875 2 Cl s
# 6 -1.640870 1 C s 48 -1.560381 2 Cl px
# 89 1.409084 3 Cl px 86 -1.253370 3 Cl py
# 87 1.257034 3 Cl pz 54 -1.082274 2 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.502971D-01
# MO Center= 1.5D-02, -5.4D-04, 6.8D-03, r^2= 9.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -7.767226 3 Cl s 51 7.563062 2 Cl s
# 15 5.348275 1 C px 17 3.563140 1 C pz
# 48 2.592205 2 Cl px 72 -2.340995 3 Cl s
# 35 2.323705 2 Cl s 11 2.104596 1 C px
# 87 1.987186 3 Cl pz 86 -1.500104 3 Cl py
#
# Vector 47 Occ=0.000000D+00 E= 4.567511D-01
# MO Center= -6.3D-02, -6.3D-02, 3.6D-02, r^2= 8.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.127840 2 Cl py 50 1.127842 2 Cl pz
# 86 -1.116706 3 Cl py 87 -1.116707 3 Cl pz
# 53 -0.751730 2 Cl py 54 -0.751731 2 Cl pz
# 90 0.744811 3 Cl py 91 0.744812 3 Cl pz
# 46 -0.496828 2 Cl py 47 -0.496828 2 Cl pz
#
# Vector 48 Occ=0.000000D+00 E= 4.696862D-01
# MO Center= -1.0D-02, -9.0D-03, 4.7D-03, r^2= 8.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -8.138277 3 Cl s 51 7.985528 2 Cl s
# 15 5.165708 1 C px 17 3.434834 1 C pz
# 85 2.032836 3 Cl px 11 1.947546 1 C px
# 50 1.489815 2 Cl pz 52 1.493556 2 Cl px
# 13 1.301419 1 C pz 90 -1.279097 3 Cl py
#
# Vector 49 Occ=0.000000D+00 E= 5.100804D-01
# MO Center= 2.6D-01, 3.6D-01, -2.5D-01, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.998006 1 C s 6 -1.059328 1 C s
# 14 0.904245 1 C s 16 -0.857302 1 C py
# 24 -0.844569 1 C dxx 12 0.745538 1 C py
# 88 -0.692578 3 Cl s 29 -0.672138 1 C dzz
# 51 -0.619090 2 Cl s 17 0.613587 1 C pz
#
#
# center of mass
# --------------
# x = -0.03591721 y = -0.04885205 z = 0.03381352
#
# moments of inertia (a.u.)
# ------------------
# 217.772101087338 103.179354332214 -283.188403787347
# 103.179354332214 619.697406127731 71.201326418326
# -283.188403787347 71.201326418326 457.925964613747
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.193130 0.597204 0.597204 -1.387539
# 1 0 1 0 -0.288654 0.798780 0.798780 -1.886213
# 1 0 0 1 0.207790 -0.548731 -0.548731 1.305251
#
# 2 2 0 0 -21.496517 -115.283080 -115.283080 209.069642
# 2 1 1 0 -1.486897 24.294010 24.294010 -50.074917
# 2 1 0 1 1.756438 -67.927771 -67.927771 137.611980
# 2 0 2 0 -23.644720 -18.686767 -18.686767 13.728813
# 2 0 1 1 0.881877 17.788481 17.788481 -34.695084
# 2 0 0 2 -22.286738 -57.299848 -57.299848 92.312958
#
# Line search:
# step= 1.00 grad=-2.1D-02 hess=-8.2D-03 energy= -958.387280 mode=negative
# new step= 2.00 predicted energy= -958.432690
#
# --------
# 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 0.20420073 0.28093361 -0.19543478
# 2 Cl 17.0000 -1.37933645 0.20966799 -0.78719369
# 3 Cl 17.0000 1.22088279 -0.42624941 0.93743057
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
#
#
# Effective nuclear repulsion energy (a.u.) 112.0862125090
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -2.7750772840 -3.7724266152 2.6105019251
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 96.6
# Time prior to 1st pass: 96.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.4044962081 -1.07D+03 5.67D-03 5.71D-02 101.1
# d= 0,ls=0.0,diis 2 -958.4205706529 -1.61D-02 2.29D-03 1.64D-03 105.1
# d= 0,ls=0.0,diis 3 -958.4208355735 -2.65D-04 6.74D-04 1.88D-03 109.1
# d= 0,ls=0.0,diis 4 -958.4210550065 -2.19D-04 3.39D-04 3.07D-04 113.2
# d= 0,ls=0.0,diis 5 -958.4210978988 -4.29D-05 1.53D-04 3.85D-05 117.3
# d= 0,ls=0.0,diis 6 -958.4211042441 -6.35D-06 5.46D-05 1.30D-06 121.4
# d= 0,ls=0.0,diis 7 -958.4211044688 -2.25D-07 2.08D-05 9.10D-07 125.5
# d= 0,ls=0.0,diis 8 -958.4211046217 -1.53D-07 3.31D-06 1.17D-08 129.6
#
#
# Total DFT energy = -958.421104621677
# One electron energy = -1543.543659726826
# Coulomb energy = 534.831355422632
# Exchange-Corr. energy = -61.795012826450
# Nuclear repulsion energy = 112.086212508967
#
# Numeric. integr. density = 39.999999503323
#
# Total iterative time = 33.1s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.281100D+00
# MO Center= 1.2D+00, -4.3D-01, 9.4D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 74 0.813915 3 Cl py 73 0.792541 3 Cl px
# 75 -0.482079 3 Cl pz 77 0.220013 3 Cl py
# 76 0.214229 3 Cl px
#
# Vector 11 Occ=2.000000D+00 E=-7.278349D+00
# MO Center= -1.4D+00, 2.1D-01, -7.9D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 37 0.902880 2 Cl py 38 -0.722174 2 Cl pz
# 36 0.431589 2 Cl px 40 0.244059 2 Cl py
# 41 -0.195210 2 Cl pz
#
# Vector 12 Occ=2.000000D+00 E=-9.386602D-01
# MO Center= 9.0D-02, -5.4D-02, 9.1D-02, r^2= 2.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.468785 3 Cl s 34 0.413812 2 Cl s
# 6 0.267413 1 C s 70 -0.258591 3 Cl s
# 33 -0.228048 2 Cl s 72 0.158756 3 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.889602D-01
# MO Center= -1.5D-01, -2.2D-02, -4.3D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.531251 2 Cl s 71 -0.481031 3 Cl s
# 33 -0.293331 2 Cl s 70 0.265711 3 Cl s
# 35 0.196693 2 Cl s 72 -0.179734 3 Cl s
# 32 -0.161045 2 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.141645D-01
# MO Center= 8.3D-03, -5.6D-02, 5.9D-02, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.435302 1 C s 71 -0.286428 3 Cl s
# 34 -0.278711 2 Cl s 45 0.196789 2 Cl px
# 72 -0.189765 3 Cl s 35 -0.184786 2 Cl s
# 70 0.160660 3 Cl s 33 0.156554 2 Cl s
# 82 -0.150184 3 Cl px
#
# Vector 15 Occ=2.000000D+00 E=-4.998905D-01
# MO Center= -7.7D-02, -5.9D-02, 2.7D-02, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.316602 2 Cl px 84 0.229716 3 Cl pz
# 36 -0.209790 2 Cl px 7 -0.199400 1 C px
# 82 0.172579 3 Cl px 35 -0.161823 2 Cl s
# 83 -0.157457 3 Cl py 42 0.156656 2 Cl px
# 72 0.155068 3 Cl s 75 -0.152137 3 Cl pz
#
# Vector 16 Occ=2.000000D+00 E=-4.246245D-01
# MO Center= 5.7D-02, -4.3D-02, 6.6D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 0.247105 3 Cl py 84 0.247105 3 Cl pz
# 46 0.228121 2 Cl py 47 0.228121 2 Cl pz
# 74 -0.151954 3 Cl py 75 -0.151955 3 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.172261D-01
# MO Center= 7.8D-02, 4.8D-05, 3.3D-02, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.282529 3 Cl px 46 0.240578 2 Cl py
# 47 -0.221858 2 Cl pz 83 0.200071 3 Cl py
# 73 -0.167969 3 Cl px 37 -0.152178 2 Cl py
#
# Vector 18 Occ=2.000000D+00 E=-3.723552D-01
# MO Center= -1.5D-01, -7.9D-02, 1.6D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.287222 2 Cl py 47 0.287222 2 Cl pz
# 83 -0.270585 3 Cl py 84 -0.270585 3 Cl pz
# 37 -0.176865 2 Cl py 38 -0.176865 2 Cl pz
# 49 0.171685 2 Cl py 50 0.171685 2 Cl pz
# 74 0.166628 3 Cl py 75 0.166628 3 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.645165D-01
# MO Center= -1.4D-01, -7.0D-02, 1.2D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 -0.317764 3 Cl px 46 0.309586 2 Cl py
# 47 -0.286090 2 Cl pz 83 -0.229076 3 Cl py
# 73 0.200841 3 Cl px 37 -0.190420 2 Cl py
# 49 0.190642 2 Cl py 85 -0.190412 3 Cl px
# 38 0.178947 2 Cl pz 50 -0.172424 2 Cl pz
#
# Vector 20 Occ=2.000000D+00 E=-2.113114D-01
# MO Center= 1.9D-01, 2.7D-01, -1.9D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.486838 1 C s 14 0.447834 1 C s
# 6 0.253971 1 C s 45 -0.239517 2 Cl px
# 12 0.216150 1 C py 83 -0.210417 3 Cl py
# 8 0.203115 1 C py 84 0.199599 3 Cl pz
# 48 -0.181878 2 Cl px 88 -0.177548 3 Cl s
#
# Vector 21 Occ=0.000000D+00 E=-1.245568D-01
# MO Center= 1.0D-01, 1.3D-01, -8.7D-02, r^2= 2.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.331179 1 C py 13 0.331179 1 C pz
# 8 0.259469 1 C py 9 0.259470 1 C pz
# 4 0.171386 1 C py 5 0.171387 1 C pz
# 83 -0.163889 3 Cl py 84 -0.163889 3 Cl pz
# 86 -0.164704 3 Cl py 87 -0.164704 3 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-5.093083D-02
# MO Center= -6.8D-02, -6.8D-02, 3.9D-02, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.402825 1 C s 51 -1.217615 2 Cl s
# 88 -1.195781 3 Cl s 10 1.154536 1 C s
# 52 -0.455647 2 Cl px 89 0.433392 3 Cl px
# 16 -0.393799 1 C py 48 -0.338622 2 Cl px
# 35 -0.321932 2 Cl s 85 0.321621 3 Cl px
#
# Vector 23 Occ=0.000000D+00 E= 8.393675D-03
# MO Center= -1.3D-01, -3.2D-01, 2.6D-01, r^2= 9.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.990842 1 C s 10 -2.032229 1 C s
# 88 -1.794531 3 Cl s 51 -1.501349 2 Cl s
# 52 -0.827089 2 Cl px 91 0.671746 3 Cl pz
# 89 0.642942 3 Cl px 16 -0.554826 1 C py
# 17 0.438097 1 C pz 90 -0.402548 3 Cl py
#
# Vector 24 Occ=0.000000D+00 E= 2.062894D-02
# MO Center= -3.6D-01, -4.8D-01, 3.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -4.176381 3 Cl s 51 4.141854 2 Cl s
# 15 2.968729 1 C px 17 1.962423 1 C pz
# 52 1.858980 2 Cl px 91 1.384453 3 Cl pz
# 90 -1.003113 3 Cl py 89 0.910778 3 Cl px
# 16 -0.719421 1 C py 54 0.458811 2 Cl pz
#
# Vector 25 Occ=0.000000D+00 E= 5.368583D-02
# MO Center= -4.9D-02, -1.3D-01, 1.1D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 90 0.574776 3 Cl py 91 0.574777 3 Cl pz
# 53 0.554350 2 Cl py 54 0.554351 2 Cl pz
# 86 -0.250980 3 Cl py 87 -0.250980 3 Cl pz
# 49 -0.245880 2 Cl py 50 -0.245881 2 Cl pz
# 89 -0.240658 3 Cl px 52 -0.232106 2 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.810129D-02
# MO Center= 1.4D-01, 8.9D-02, -3.0D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.740473 1 C s 90 -0.612973 3 Cl py
# 53 -0.574172 2 Cl py 52 -0.463860 2 Cl px
# 91 0.440523 3 Cl pz 89 -0.411869 3 Cl px
# 54 0.379954 2 Cl pz 14 -0.374869 1 C s
# 49 0.235295 2 Cl py 86 0.234491 3 Cl py
#
# Vector 27 Occ=0.000000D+00 E= 7.304420D-02
# MO Center= 2.7D-01, 5.9D-01, -4.7D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 11 0.650378 1 C px 88 -0.627020 3 Cl s
# 14 0.577171 1 C s 48 0.546775 2 Cl px
# 15 -0.476456 1 C px 53 0.466641 2 Cl py
# 54 -0.450539 2 Cl pz 85 0.448993 3 Cl px
# 90 -0.445690 3 Cl py 13 0.417205 1 C pz
#
# Vector 28 Occ=0.000000D+00 E= 7.833733D-02
# MO Center= -2.4D-01, -4.0D-01, 3.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.991726 1 C s 51 -2.129074 2 Cl s
# 88 -1.879793 3 Cl s 52 -1.661747 2 Cl px
# 89 1.393516 3 Cl px 91 1.036404 3 Cl pz
# 72 0.840202 3 Cl s 35 0.788833 2 Cl s
# 54 -0.791490 2 Cl pz 85 -0.591198 3 Cl px
#
# Vector 29 Occ=0.000000D+00 E= 8.531727D-02
# MO Center= -1.1D-01, -1.0D-01, 5.2D-02, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.887534 2 Cl py 54 0.887535 2 Cl pz
# 90 -0.877264 3 Cl py 91 -0.877266 3 Cl pz
# 52 -0.371609 2 Cl px 89 0.367309 3 Cl px
# 49 -0.318893 2 Cl py 50 -0.318894 2 Cl pz
# 86 0.312155 3 Cl py 87 0.312156 3 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.677389D-02
# MO Center= -4.9D-01, -6.4D-01, 4.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.294613 1 C px 88 -1.788556 3 Cl s
# 51 1.712409 2 Cl s 17 1.518450 1 C pz
# 53 1.160556 2 Cl py 90 -1.040174 3 Cl py
# 89 -1.021753 3 Cl px 54 -0.961940 2 Cl pz
# 91 0.612367 3 Cl pz 16 -0.557700 1 C py
#
# Vector 31 Occ=0.000000D+00 E= 1.101892D-01
# MO Center= 5.2D-01, 7.3D-01, -5.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.165896 1 C s 51 -5.133150 2 Cl s
# 88 -5.073825 3 Cl s 16 -3.196147 1 C py
# 15 -2.321664 1 C px 17 2.224066 1 C pz
# 89 2.159257 3 Cl px 54 -1.657898 2 Cl pz
# 53 1.344287 2 Cl py 52 -0.749019 2 Cl px
#
# Vector 32 Occ=0.000000D+00 E= 1.204715D-01
# MO Center= 2.8D-01, 4.0D-01, -2.8D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 2.200052 1 C py 17 2.200055 1 C pz
# 90 -1.311366 3 Cl py 91 -1.311367 3 Cl pz
# 53 -1.301694 2 Cl py 54 -1.301696 2 Cl pz
# 15 -0.921160 1 C px 89 0.549068 3 Cl px
# 52 0.545017 2 Cl px 12 -0.297271 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.396733D-01
# MO Center= 4.2D-01, 5.5D-01, -3.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 5.240207 3 Cl s 51 -5.055620 2 Cl s
# 15 -4.738360 1 C px 17 -3.169281 1 C pz
# 16 1.185339 1 C py 48 -0.958387 2 Cl px
# 72 0.951835 3 Cl s 35 -0.919089 2 Cl s
# 87 -0.733864 3 Cl pz 11 -0.688550 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.628646D-01
# MO Center= 2.2D-01, 2.9D-01, -1.9D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 26.776163 1 C s 88 -14.847245 3 Cl s
# 51 -14.435085 2 Cl s 52 -4.096338 2 Cl px
# 89 3.213501 3 Cl px 16 -3.082994 1 C py
# 91 2.941286 3 Cl pz 72 2.611153 3 Cl s
# 35 2.556770 2 Cl s 17 2.203683 1 C pz
#
# Vector 35 Occ=0.000000D+00 E= 1.868761D-01
# MO Center= 2.0D-01, 2.9D-01, -2.1D-01, r^2= 1.6D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -20.540078 3 Cl s 51 20.377944 2 Cl s
# 15 12.951547 1 C px 17 8.606628 1 C pz
# 52 5.460437 2 Cl px 91 4.136104 3 Cl pz
# 35 -3.555046 2 Cl s 72 3.551030 3 Cl s
# 16 -3.183839 1 C py 90 -3.197131 3 Cl py
#
# Vector 36 Occ=0.000000D+00 E= 3.380238D-01
# MO Center= -1.4D-01, -2.1D-01, 1.5D-01, r^2= 8.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 4.154598 1 C s 14 3.768562 1 C s
# 88 -2.636621 3 Cl s 51 -2.556983 2 Cl s
# 35 2.024917 2 Cl s 72 2.005717 3 Cl s
# 6 -1.884971 1 C s 52 -1.675028 2 Cl px
# 91 1.254949 3 Cl pz 24 -1.187768 1 C dxx
#
# Vector 37 Occ=0.000000D+00 E= 3.503844D-01
# MO Center= -3.4D-02, -6.8D-02, 5.4D-02, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 0.484169 2 Cl dxy 63 0.467543 2 Cl dxz
# 103 0.395076 3 Cl dzz 99 0.366151 3 Cl dxy
# 25 -0.346147 1 C dxy 86 0.339961 3 Cl py
# 87 0.339961 3 Cl pz 49 -0.316008 2 Cl py
# 50 -0.316008 2 Cl pz 90 -0.310608 3 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.691812D-01
# MO Center= -1.9D-02, 4.8D-02, -5.6D-02, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.446128 1 C px 88 -2.221000 3 Cl s
# 51 2.126215 2 Cl s 17 1.674999 1 C pz
# 10 -0.899458 1 C s 89 -0.760204 3 Cl px
# 54 -0.734988 2 Cl pz 53 0.713931 2 Cl py
# 16 -0.650810 1 C py 50 0.612362 2 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.698040D-01
# MO Center= 5.5D-02, -2.3D-02, 4.6D-02, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 7.832581 1 C s 6 -2.478206 1 C s
# 14 -2.262889 1 C s 48 -1.344354 2 Cl px
# 27 -1.319101 1 C dyy 24 -1.288671 1 C dxx
# 29 -1.245037 1 C dzz 85 1.208463 3 Cl px
# 87 0.973875 3 Cl pz 51 0.794830 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.755991D-01
# MO Center= 6.6D-02, -4.3D-02, 7.0D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 0.591577 3 Cl dxz 64 0.424633 2 Cl dyy
# 66 -0.420688 2 Cl dzz 99 0.421861 3 Cl dxy
# 101 0.318944 3 Cl dyy 27 0.274488 1 C dyy
# 26 0.272704 1 C dxz 98 -0.232546 3 Cl dxx
# 102 0.232547 3 Cl dyz 29 -0.194385 1 C dzz
#
# Vector 41 Occ=0.000000D+00 E= 4.080029D-01
# MO Center= 6.5D-01, -1.0D-01, 3.7D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 5.502894 1 C s 14 4.026580 1 C s
# 88 -2.954150 3 Cl s 51 -2.376859 2 Cl s
# 85 1.834005 3 Cl px 72 -1.600176 3 Cl s
# 6 -1.580584 1 C s 35 -1.169813 2 Cl s
# 87 1.068958 3 Cl pz 50 -0.990575 2 Cl pz
#
# Vector 42 Occ=0.000000D+00 E= 4.103915D-01
# MO Center= -6.5D-01, -3.3D-02, -2.4D-01, r^2= 5.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.634275 2 Cl px 51 1.600848 2 Cl s
# 10 -1.300596 1 C s 35 1.272079 2 Cl s
# 11 1.250328 1 C px 65 0.956824 2 Cl dyz
# 87 0.812282 3 Cl pz 14 -0.792252 1 C s
# 50 0.779568 2 Cl pz 15 0.728818 1 C px
#
# Vector 43 Occ=0.000000D+00 E= 4.143470D-01
# MO Center= -1.6D-01, -2.4D-01, 1.7D-01, r^2= 8.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.076149 3 Cl py 87 1.076151 3 Cl pz
# 49 1.056776 2 Cl py 50 1.056776 2 Cl pz
# 90 -0.803022 3 Cl py 91 -0.803023 3 Cl pz
# 53 -0.791005 2 Cl py 54 -0.791005 2 Cl pz
# 83 -0.470923 3 Cl py 84 -0.470924 3 Cl pz
#
# Vector 44 Occ=0.000000D+00 E= 4.169743D-01
# MO Center= -1.4D-01, -6.9D-02, 9.1D-03, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 0.635708 3 Cl dxz 64 -0.534431 2 Cl dyy
# 66 0.519155 2 Cl dzz 99 0.431390 3 Cl dxy
# 101 0.366420 3 Cl dyy 63 -0.253854 2 Cl dxz
# 98 -0.244859 3 Cl dxx 102 0.244860 3 Cl dyz
# 62 0.187281 2 Cl dxy 86 0.182991 3 Cl py
#
# Vector 45 Occ=0.000000D+00 E= 4.198158D-01
# MO Center= -4.3D-01, -4.8D-01, 3.0D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.954495 1 C s 51 -3.761929 2 Cl s
# 88 -3.733109 3 Cl s 10 3.518877 1 C s
# 89 1.338709 3 Cl px 48 -1.184166 2 Cl px
# 16 -1.177449 1 C py 86 -1.135227 3 Cl py
# 6 -1.115152 1 C s 54 -1.007688 2 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.360501D-01
# MO Center= -1.3D-01, -1.6D-01, 1.0D-01, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -3.791597 3 Cl s 51 3.519497 2 Cl s
# 15 2.338309 1 C px 48 2.055559 2 Cl px
# 87 1.665961 3 Cl pz 11 1.617999 1 C px
# 17 1.582757 1 C pz 72 -1.456623 3 Cl s
# 86 -1.427675 3 Cl py 35 1.361171 2 Cl s
#
# Vector 47 Occ=0.000000D+00 E= 4.584418D-01
# MO Center= -1.2D-01, -1.1D-01, 6.1D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.129326 2 Cl py 50 1.129328 2 Cl pz
# 86 -1.102590 3 Cl py 87 -1.102591 3 Cl pz
# 53 -0.753124 2 Cl py 54 -0.753125 2 Cl pz
# 90 0.735714 3 Cl py 91 0.735715 3 Cl pz
# 46 -0.504833 2 Cl py 47 -0.504833 2 Cl pz
#
# Vector 48 Occ=0.000000D+00 E= 4.697274D-01
# MO Center= 3.5D-02, 8.8D-02, -7.3D-02, r^2= 7.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -6.556220 3 Cl s 51 6.319417 2 Cl s
# 15 3.644850 1 C px 17 2.434794 1 C pz
# 11 1.640007 1 C px 85 1.628155 3 Cl px
# 52 1.470863 2 Cl px 90 -1.291042 3 Cl py
# 91 1.250708 3 Cl pz 50 1.205301 2 Cl pz
#
# Vector 49 Occ=0.000000D+00 E= 4.859033D-01
# MO Center= 2.9D-01, 4.0D-01, -2.7D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.762025 1 C s 6 -1.035279 1 C s
# 72 0.836290 3 Cl s 35 0.828371 2 Cl s
# 24 -0.789257 1 C dxx 14 0.756162 1 C s
# 88 -0.748670 3 Cl s 12 0.674441 1 C py
# 29 -0.650833 1 C dzz 102 -0.635434 3 Cl dyz
#
# Vector 50 Occ=0.000000D+00 E= 4.946214D-01
# MO Center= 7.4D-02, 9.7D-02, -6.6D-02, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 -0.608909 1 C py 17 -0.608910 1 C pz
# 12 0.559592 1 C py 13 0.559592 1 C pz
# 8 -0.479993 1 C py 9 -0.479993 1 C pz
# 63 0.444648 2 Cl dxz 62 0.379780 2 Cl dxy
# 103 -0.357465 3 Cl dzz 101 0.308546 3 Cl dyy
#
# Vector 51 Occ=0.000000D+00 E= 5.643759D-01
# MO Center= -2.2D-01, -1.9D-01, 9.9D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 11.058955 2 Cl s 88 -10.298008 3 Cl s
# 35 -8.158208 2 Cl s 72 7.341702 3 Cl s
# 15 5.584936 1 C px 17 3.642017 1 C pz
# 34 3.140627 2 Cl s 52 3.046219 2 Cl px
# 71 -2.845930 3 Cl s 91 2.048219 3 Cl pz
#
#
# center of mass
# --------------
# x = -0.07127685 y = -0.09691978 z = 0.06707617
#
# moments of inertia (a.u.)
# ------------------
# 219.179151347200 99.207736523205 -277.192273170979
# 99.207736523205 613.478924601078 72.328680714100
# -277.192273170979 72.328680714100 455.880967712205
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.201112 1.286983 1.286983 -2.775077
# 1 0 1 0 -0.326415 1.723006 1.723006 -3.772427
# 1 0 0 1 0.242210 -1.184146 -1.184146 2.610502
#
# 2 2 0 0 -21.683243 -114.283379 -114.283379 206.883514
# 2 1 1 0 -1.422187 23.249060 23.249060 -47.920307
# 2 1 0 1 1.695966 -66.423039 -66.423039 134.542045
# 2 0 2 0 -23.750853 -19.570318 -19.570318 15.389784
# 2 0 1 1 0.818255 18.136088 18.136088 -35.453921
# 2 0 0 2 -22.445285 -57.115851 -57.115851 91.786417
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.385883 0.530888 -0.369318 -0.038599 -0.059847 0.043686
# 2 Cl -2.606568 0.396215 -1.487580 0.013701 0.030547 -0.024811
# 3 Cl 2.307134 -0.805495 1.771487 0.024898 0.029300 -0.018875
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.02 | 10.27 |
# ----------------------------------------
# | WALL | 0.01 | 10.33 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 1 -958.42110462 -6.3D-02 0.05985 0.03424 0.20021 0.34295 143.2
#
#
# Restricting large step in mode 1 eval= 1.2D-01 step= 7.7D-01 new= 3.0D-01
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 11.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 142.3
# Time prior to 1st pass: 142.3
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.4316081120 -1.07D+03 4.40D-03 5.27D-02 146.4
# d= 0,ls=0.0,diis 2 -958.4457865287 -1.42D-02 1.03D-03 1.83D-03 150.5
# d= 0,ls=0.0,diis 3 -958.4458547670 -6.82D-05 5.61D-04 2.06D-03 154.7
# d= 0,ls=0.0,diis 4 -958.4461542009 -2.99D-04 1.42D-04 1.89D-04 158.8
# d= 0,ls=0.0,diis 5 -958.4461797169 -2.55D-05 4.55D-05 1.26D-05 162.9
# d= 0,ls=0.0,diis 6 -958.4461815076 -1.79D-06 7.57D-06 2.53D-07 167.0
# d= 0,ls=0.0,diis 7 -958.4461815500 -4.24D-08 5.16D-06 8.25D-08 171.2
#
#
# Total DFT energy = -958.446181550033
# One electron energy = -1540.339420367095
# Coulomb energy = 533.261864791416
# Exchange-Corr. energy = -61.756863467172
# Nuclear repulsion energy = 110.388237492818
#
# Numeric. integr. density = 40.000000405994
#
# Total iterative time = 28.9s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.272460D+00
# MO Center= 1.2D+00, -4.8D-01, 9.7D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 74 0.836610 3 Cl py 75 0.836611 3 Cl pz
# 73 -0.350288 3 Cl px 77 0.226169 3 Cl py
# 78 0.226169 3 Cl pz
#
# Vector 11 Occ=2.000000D+00 E=-7.269035D+00
# MO Center= 1.2D+00, -4.8D-01, 9.7D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 0.896329 3 Cl px 74 0.757355 3 Cl py
# 75 -0.382062 3 Cl pz 76 0.242287 3 Cl px
# 77 0.204724 3 Cl py
#
# Vector 12 Occ=2.000000D+00 E=-9.283141D-01
# MO Center= -3.8D-01, 4.9D-02, -2.1D-01, r^2= 2.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.525878 2 Cl s 71 0.342293 3 Cl s
# 33 -0.290444 2 Cl s 6 0.261147 1 C s
# 70 -0.189320 3 Cl s 35 0.183536 2 Cl s
# 32 -0.159712 2 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.730394D-01
# MO Center= 3.2D-01, -1.8D-01, 3.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.586449 3 Cl s 34 -0.421769 2 Cl s
# 70 -0.322939 3 Cl s 33 0.231735 2 Cl s
# 72 0.210293 3 Cl s 69 -0.178123 3 Cl s
# 35 -0.150685 2 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.162425D-01
# MO Center= -1.6D-01, -4.7D-03, -6.2D-02, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.457009 1 C s 34 -0.290545 2 Cl s
# 71 -0.265180 3 Cl s 45 0.217043 2 Cl px
# 35 -0.197169 2 Cl s 72 -0.179810 3 Cl s
# 33 0.164200 2 Cl s 70 0.150504 3 Cl s
#
# Vector 15 Occ=2.000000D+00 E=-4.860029D-01
# MO Center= 3.3D-02, -9.8D-02, 1.1D-01, r^2= 3.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.309858 2 Cl px 84 0.244450 3 Cl pz
# 36 -0.202959 2 Cl px 7 -0.197269 1 C px
# 83 -0.183442 3 Cl py 72 0.162446 3 Cl s
# 75 -0.159149 3 Cl pz 42 0.151495 2 Cl px
#
# Vector 16 Occ=2.000000D+00 E=-4.169321D-01
# MO Center= -3.1D-01, 2.7D-02, -1.6D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.272486 2 Cl py 47 0.272486 2 Cl pz
# 83 0.199283 3 Cl py 84 0.199283 3 Cl pz
# 37 -0.167569 2 Cl py 38 -0.167569 2 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.121875D-01
# MO Center= -2.2D-01, 6.9D-02, -1.6D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 -0.274953 2 Cl pz 46 0.269584 2 Cl py
# 82 0.249327 3 Cl px 37 -0.169698 2 Cl py
# 38 0.170330 2 Cl pz 73 -0.152490 3 Cl px
# 83 0.152236 3 Cl py
#
# Vector 18 Occ=2.000000D+00 E=-3.661097D-01
# MO Center= 2.0D-01, -2.2D-01, 3.0D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 0.308929 3 Cl py 84 0.308929 3 Cl pz
# 46 -0.245626 2 Cl py 47 -0.245626 2 Cl pz
# 74 -0.189604 3 Cl py 75 -0.189605 3 Cl pz
# 86 0.187322 3 Cl py 87 0.187323 3 Cl pz
# 37 0.150479 2 Cl py 38 0.150479 2 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.565043D-01
# MO Center= 1.6D-01, -1.9D-01, 2.6D-01, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.394274 3 Cl px 47 0.269563 2 Cl pz
# 46 -0.265417 2 Cl py 73 -0.244486 3 Cl px
# 85 0.241731 3 Cl px 83 0.217848 3 Cl py
# 79 0.185514 3 Cl px 49 -0.169344 2 Cl py
# 50 0.168567 2 Cl pz 38 -0.166142 2 Cl pz
#
# Vector 20 Occ=2.000000D+00 E=-2.476835D-01
# MO Center= 2.1D-01, 2.8D-01, -1.9D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.459980 1 C s 14 0.348930 1 C s
# 6 0.288413 1 C s 45 -0.234182 2 Cl px
# 83 -0.224413 3 Cl py 84 0.210188 3 Cl pz
# 8 0.183908 1 C py 12 0.179300 1 C py
# 46 -0.174010 2 Cl py 86 -0.164830 3 Cl py
#
# Vector 21 Occ=0.000000D+00 E=-1.361575D-01
# MO Center= 1.1D-01, 2.0D-01, -1.6D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.322906 1 C py 13 0.322906 1 C pz
# 8 0.264484 1 C py 9 0.264485 1 C pz
# 4 0.175432 1 C py 5 0.175432 1 C pz
# 46 -0.162372 2 Cl py 47 -0.162372 2 Cl pz
# 49 -0.156424 2 Cl py 50 -0.156425 2 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-5.241727D-02
# MO Center= 3.2D-02, -6.0D-02, 7.4D-02, r^2= 4.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.778432 1 C s 10 1.044187 1 C s
# 88 -0.993660 3 Cl s 51 -0.929075 2 Cl s
# 16 -0.384848 1 C py 52 -0.378817 2 Cl px
# 48 -0.330040 2 Cl px 89 0.320474 3 Cl px
# 12 -0.300061 1 C py 17 0.292243 1 C pz
#
# Vector 23 Occ=0.000000D+00 E= 9.578444D-03
# MO Center= -7.5D-01, -2.1D-01, -1.1D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.488654 1 C s 51 -1.929995 2 Cl s
# 10 -1.831539 1 C s 52 -1.166683 2 Cl px
# 15 -0.790193 1 C px 88 -0.790107 3 Cl s
# 16 -0.460485 1 C py 91 0.436297 3 Cl pz
# 89 0.397932 3 Cl px 48 0.368238 2 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.558447D-02
# MO Center= -8.4D-02, -5.2D-01, 4.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -2.705498 3 Cl s 51 2.649820 2 Cl s
# 15 1.887345 1 C px 52 1.360953 2 Cl px
# 17 1.315978 1 C pz 91 1.131370 3 Cl pz
# 90 -0.868386 3 Cl py 89 0.628101 3 Cl px
# 16 -0.525750 1 C py 10 -0.471056 1 C s
#
# Vector 25 Occ=0.000000D+00 E= 5.440900D-02
# MO Center= -2.3D-01, -1.1D-01, 1.0D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.578685 2 Cl py 54 0.578685 2 Cl pz
# 90 0.501448 3 Cl py 91 0.501449 3 Cl pz
# 49 -0.258093 2 Cl py 50 -0.258093 2 Cl pz
# 52 -0.242295 2 Cl px 86 -0.238542 3 Cl py
# 87 -0.238542 3 Cl pz 89 -0.209956 3 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.764160D-02
# MO Center= -3.8D-01, 3.0D-01, -4.6D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.661692 1 C s 53 -0.605074 2 Cl py
# 88 -0.573753 3 Cl s 90 -0.557850 3 Cl py
# 91 0.545276 3 Cl pz 14 0.527963 1 C s
# 54 0.447423 2 Cl pz 52 -0.376525 2 Cl px
# 17 0.335501 1 C pz 51 -0.322703 2 Cl s
#
# Vector 27 Occ=0.000000D+00 E= 6.350256D-02
# MO Center= 9.6D-01, 3.2D-01, 8.3D-02, r^2= 8.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 -0.729449 3 Cl px 11 0.687926 1 C px
# 48 0.640496 2 Cl px 15 -0.572111 1 C px
# 85 0.534920 3 Cl px 13 0.385055 1 C pz
# 35 0.381817 2 Cl s 87 0.366980 3 Cl pz
# 17 -0.321147 1 C pz 14 -0.308675 1 C s
#
# Vector 28 Occ=0.000000D+00 E= 8.554530D-02
# MO Center= -2.9D-01, -4.6D-01, 3.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 52 1.140096 2 Cl px 14 -1.013509 1 C s
# 91 -1.001056 3 Cl pz 89 -0.750155 3 Cl px
# 35 -0.736979 2 Cl s 72 -0.698373 3 Cl s
# 90 0.686971 3 Cl py 54 0.624638 2 Cl pz
# 88 0.626551 3 Cl s 48 -0.556027 2 Cl px
#
# Vector 29 Occ=0.000000D+00 E= 8.624875D-02
# MO Center= 2.2D-02, -1.9D-01, 2.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 90 -0.906056 3 Cl py 91 -0.906059 3 Cl pz
# 53 0.871845 2 Cl py 54 0.871847 2 Cl pz
# 89 0.379364 3 Cl px 52 -0.365039 2 Cl px
# 86 0.331378 3 Cl py 87 0.331379 3 Cl pz
# 49 -0.305687 2 Cl py 50 -0.305688 2 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.834904D-02
# MO Center= 2.3D-01, 7.2D-01, -6.2D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 10.604240 1 C s 88 -5.871984 3 Cl s
# 51 -5.805174 2 Cl s 16 -3.302528 1 C py
# 17 2.437624 1 C pz 15 -2.065687 1 C px
# 89 1.841725 3 Cl px 54 -1.667738 2 Cl pz
# 53 1.190919 2 Cl py 52 -1.138817 2 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 9.953233D-02
# MO Center= -1.8D-01, -6.1D-01, 5.4D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.429024 1 C s 51 -1.487346 2 Cl s
# 89 1.385496 3 Cl px 15 -1.180108 1 C px
# 88 -1.176294 3 Cl s 52 -0.993379 2 Cl px
# 90 0.930000 3 Cl py 53 -0.817773 2 Cl py
# 48 0.674542 2 Cl px 86 -0.535127 3 Cl py
#
# Vector 32 Occ=0.000000D+00 E= 1.135615D-01
# MO Center= 3.3D-01, 4.6D-01, -3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.939776 1 C py 17 1.939778 1 C pz
# 53 -1.156576 2 Cl py 54 -1.156577 2 Cl pz
# 90 -1.129452 3 Cl py 91 -1.129453 3 Cl pz
# 15 -0.812183 1 C px 52 0.484257 2 Cl px
# 89 0.472901 3 Cl px 12 -0.281413 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.183777D-01
# MO Center= 3.0D-01, 4.4D-01, -3.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 3.157762 1 C px 51 2.262333 2 Cl s
# 88 -2.197464 3 Cl s 17 2.103269 1 C pz
# 89 -1.257115 3 Cl px 54 -0.999985 2 Cl pz
# 16 -0.781119 1 C py 53 0.778835 2 Cl py
# 35 0.670519 2 Cl s 72 -0.616594 3 Cl s
#
# Vector 34 Occ=0.000000D+00 E= 1.476215D-01
# MO Center= 2.9D-01, 4.1D-01, -2.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 22.112854 1 C s 51 -12.500289 2 Cl s
# 88 -11.548651 3 Cl s 52 -3.806196 2 Cl px
# 16 -2.808462 1 C py 91 2.638750 3 Cl pz
# 35 2.251595 2 Cl s 15 -2.186082 1 C px
# 72 2.181137 3 Cl s 89 2.123506 3 Cl px
#
# Vector 35 Occ=0.000000D+00 E= 1.781141D-01
# MO Center= 2.8D-01, 4.0D-01, -2.8D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 15.836552 2 Cl s 88 -14.888124 3 Cl s
# 15 9.496939 1 C px 17 6.176175 1 C pz
# 52 4.612244 2 Cl px 91 3.483854 3 Cl pz
# 35 -3.201059 2 Cl s 72 3.135224 3 Cl s
# 90 -2.914327 3 Cl py 16 -2.199824 1 C py
#
# Vector 36 Occ=0.000000D+00 E= 3.377109D-01
# MO Center= -2.3D-01, -2.4D-01, 1.5D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.775380 1 C s 10 2.682151 1 C s
# 51 -2.543845 2 Cl s 88 -2.399406 3 Cl s
# 35 2.164292 2 Cl s 72 2.090006 3 Cl s
# 52 -1.672374 2 Cl px 6 -1.337611 1 C s
# 91 1.168249 3 Cl pz 48 1.091559 2 Cl px
#
# Vector 37 Occ=0.000000D+00 E= 3.519233D-01
# MO Center= -1.1D-01, -7.5D-02, 2.8D-02, r^2= 3.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.521474 2 Cl dxz 62 0.442112 2 Cl dxy
# 103 0.397720 3 Cl dzz 25 -0.351862 1 C dxy
# 49 -0.330300 2 Cl py 50 -0.330300 2 Cl pz
# 99 0.324469 3 Cl dxy 101 -0.317531 3 Cl dyy
# 53 0.294589 2 Cl py 54 0.294589 2 Cl pz
#
# Vector 38 Occ=0.000000D+00 E= 3.676858D-01
# MO Center= 5.7D-02, -3.2D-02, 5.5D-02, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.607735 1 C s 14 -3.736691 1 C s
# 6 -3.138329 1 C s 27 -1.655937 1 C dyy
# 29 -1.617154 1 C dzz 24 -1.607060 1 C dxx
# 48 -1.599388 2 Cl px 88 1.357903 3 Cl s
# 85 1.231886 3 Cl px 87 1.157475 3 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.707199D-01
# MO Center= -7.0D-02, 6.9D-02, -9.8D-02, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.710202 1 C px 17 1.193606 1 C pz
# 35 1.104893 2 Cl s 48 1.054801 2 Cl px
# 72 -1.027369 3 Cl s 89 -1.029612 3 Cl px
# 88 -0.983863 3 Cl s 51 0.956641 2 Cl s
# 10 -0.904093 1 C s 54 -0.890123 2 Cl pz
#
# Vector 40 Occ=0.000000D+00 E= 3.784431D-01
# MO Center= -3.2D-01, 2.0D-02, -1.5D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 66 0.513713 2 Cl dzz 100 -0.492148 3 Cl dxz
# 64 -0.439489 2 Cl dyy 99 -0.405091 3 Cl dxy
# 62 0.361287 2 Cl dxy 26 -0.279374 1 C dxz
# 27 -0.264334 1 C dyy 98 0.205883 3 Cl dxx
# 101 -0.206902 3 Cl dyy 102 -0.205883 3 Cl dyz
#
# Vector 41 Occ=0.000000D+00 E= 4.060833D-01
# MO Center= -9.4D-01, -1.1D-01, -2.9D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.044988 1 C s 48 -1.929899 2 Cl px
# 51 -1.482563 2 Cl s 11 -1.415091 1 C px
# 10 1.125073 1 C s 88 -0.999471 3 Cl s
# 65 -0.920801 2 Cl dyz 13 -0.821920 1 C pz
# 87 -0.762900 3 Cl pz 35 -0.663681 2 Cl s
#
# Vector 42 Occ=0.000000D+00 E= 4.168903D-01
# MO Center= -2.7D-01, -3.0D-01, 1.9D-01, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.095954 2 Cl py 50 1.095959 2 Cl pz
# 86 0.990833 3 Cl py 87 0.990821 3 Cl pz
# 53 -0.803763 2 Cl py 54 -0.803764 2 Cl pz
# 90 -0.729563 3 Cl py 91 -0.729562 3 Cl pz
# 46 -0.479497 2 Cl py 47 -0.479498 2 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.170391D-01
# MO Center= 4.0D-01, -2.1D-01, 3.7D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.177707 1 C s 10 2.735658 1 C s
# 88 -2.726192 3 Cl s 51 -2.264321 2 Cl s
# 87 1.379384 3 Cl pz 72 -1.218443 3 Cl s
# 85 1.119096 3 Cl px 16 -0.972211 1 C py
# 86 -0.910810 3 Cl py 6 -0.749804 1 C s
#
# Vector 44 Occ=0.000000D+00 E= 4.196812D-01
# MO Center= -4.7D-01, -5.4D-01, 3.4D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.627694 1 C s 51 -2.353382 2 Cl s
# 88 -2.254755 3 Cl s 72 1.945535 3 Cl s
# 35 1.625090 2 Cl s 49 -1.191131 2 Cl py
# 89 1.142470 3 Cl px 10 1.075685 1 C s
# 50 1.077783 2 Cl pz 85 -0.988862 3 Cl px
#
# Vector 45 Occ=0.000000D+00 E= 4.229732D-01
# MO Center= 1.7D-01, -1.8D-01, 2.6D-01, r^2= 4.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 100 0.708799 3 Cl dxz 99 0.564874 3 Cl dxy
# 66 0.457150 2 Cl dzz 64 -0.440823 2 Cl dyy
# 86 0.331473 3 Cl py 87 0.331474 3 Cl pz
# 101 0.318000 3 Cl dyy 98 -0.292260 3 Cl dxx
# 102 0.292261 3 Cl dyz 49 -0.285887 2 Cl py
#
# Vector 46 Occ=0.000000D+00 E= 4.336945D-01
# MO Center= 1.8D-01, -2.9D-01, 3.7D-01, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 48 1.496092 2 Cl px 35 1.258684 2 Cl s
# 86 -1.234754 3 Cl py 51 1.079946 2 Cl s
# 11 1.048956 1 C px 87 0.993157 3 Cl pz
# 49 0.854624 2 Cl py 90 0.656395 3 Cl py
# 89 0.607556 3 Cl px 85 -0.577016 3 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.607444D-01
# MO Center= 3.5D-01, 3.9D-01, -2.4D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.069296 1 C s 72 1.292910 3 Cl s
# 6 -1.148209 1 C s 88 -1.033659 3 Cl s
# 35 0.833477 2 Cl s 24 -0.801572 1 C dxx
# 48 0.705813 2 Cl px 29 -0.684367 1 C dzz
# 27 -0.666433 1 C dyy 14 0.637818 1 C s
#
# Vector 48 Occ=0.000000D+00 E= 4.622348D-01
# MO Center= 1.7D-02, -2.1D-01, 2.2D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.144712 3 Cl py 87 1.144712 3 Cl pz
# 49 -1.038238 2 Cl py 50 -1.038239 2 Cl pz
# 90 -0.758752 3 Cl py 91 -0.758753 3 Cl pz
# 53 0.693403 2 Cl py 54 0.693403 2 Cl pz
# 83 -0.522115 3 Cl py 84 -0.522116 3 Cl pz
#
# Vector 49 Occ=0.000000D+00 E= 4.736583D-01
# MO Center= 6.4D-02, 7.8D-02, -5.1D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.467593 2 Cl dxz 16 -0.455485 1 C py
# 17 -0.455485 1 C pz 12 0.442651 1 C py
# 13 0.442651 1 C pz 8 -0.414592 1 C py
# 9 -0.414593 1 C pz 101 0.373246 3 Cl dyy
# 103 -0.358275 3 Cl dzz 62 0.341200 2 Cl dxy
#
# Vector 50 Occ=0.000000D+00 E= 4.743351D-01
# MO Center= 1.1D-01, 6.5D-02, -1.9D-02, r^2= 7.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 6.132440 2 Cl s 88 -5.079690 3 Cl s
# 15 2.844495 1 C px 35 -2.356262 2 Cl s
# 72 2.122862 3 Cl s 17 1.707442 1 C pz
# 52 1.544369 2 Cl px 11 1.497901 1 C px
# 85 1.285150 3 Cl px 90 -1.125530 3 Cl py
#
# Vector 51 Occ=0.000000D+00 E= 5.475437D-01
# MO Center= 4.1D-01, 3.8D-01, -2.0D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 11.068585 1 C s 72 6.995385 3 Cl s
# 88 -6.848471 3 Cl s 35 5.967911 2 Cl s
# 51 -5.900688 2 Cl s 10 -4.758534 1 C s
# 71 -2.579831 3 Cl s 34 -2.196846 2 Cl s
# 52 -1.760434 2 Cl px 6 1.749804 1 C s
#
#
# center of mass
# --------------
# x = -0.09736762 y = -0.14952343 z = 0.10875559
#
# moments of inertia (a.u.)
# ------------------
# 223.921963959767 94.785494778294 -269.162460177310
# 94.785494778294 604.627328972815 75.455328082108
# -269.162460177310 75.455328082108 452.243036539352
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.311878 1.743510 1.743510 -3.798899
# 1 0 1 0 -0.265152 2.785741 2.785741 -5.836633
# 1 0 0 1 0.134569 -2.055732 -2.055732 4.246034
#
# 2 2 0 0 -21.975418 -112.429430 -112.429430 202.883442
# 2 1 1 0 -1.167597 22.137471 22.137471 -45.442540
# 2 1 0 1 1.382462 -64.503497 -64.503497 130.389457
# 2 0 2 0 -23.737617 -21.051465 -21.051465 18.365313
# 2 0 1 1 0.760150 19.076080 19.076080 -37.392010
# 2 0 0 2 -22.669909 -57.327865 -57.327865 91.985821
#
# Line search:
# step= 1.00 grad=-3.2D-02 hess= 7.3D-03 energy= -958.446182 mode=downhill
# new step= 2.21 predicted energy= -958.456945
#
# --------
# 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 0.31317197 0.50063908 -0.36951391
# 2 Cl 17.0000 -1.39834999 0.09877651 -0.68426327
# 3 Cl 17.0000 1.13092510 -0.53506339 1.00857928
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
#
#
# Effective nuclear repulsion energy (a.u.) 107.7036468148
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -5.0402609139 -8.3394410722 6.2290824297
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 11.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 171.4
# Time prior to 1st pass: 171.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.4363253907 -1.07D+03 4.82D-03 5.90D-02 175.4
# d= 0,ls=0.0,diis 2 -958.4524488194 -1.61D-02 1.50D-03 3.11D-03 179.5
# d= 0,ls=0.0,diis 3 -958.4513926961 1.06D-03 7.88D-04 1.10D-02 183.5
# d= 0,ls=0.0,diis 4 -958.4530250765 -1.63D-03 2.03D-04 3.37D-04 187.6
# d= 0,ls=0.0,diis 5 -958.4530614250 -3.63D-05 7.16D-05 5.63D-05 191.6
# d= 0,ls=0.0,diis 6 -958.4530681150 -6.69D-06 2.66D-05 1.03D-05 195.6
# d= 0,ls=0.0,diis 7 -958.4530695518 -1.44D-06 5.15D-06 2.39D-07 199.6
# d= 0,ls=0.0,diis 8 -958.4530695910 -3.92D-08 8.84D-07 7.52D-09 203.6
#
#
# Total DFT energy = -958.453069591034
# One electron energy = -1535.194490650594
# Coulomb energy = 530.735099980195
# Exchange-Corr. energy = -61.697325735399
# Nuclear repulsion energy = 107.703646814764
#
# Numeric. integr. density = 40.000000114918
#
# Total iterative time = 32.2s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.258309D+00
# MO Center= 1.1D+00, -5.4D-01, 1.0D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 74 0.836639 3 Cl py 75 0.836640 3 Cl pz
# 73 -0.350300 3 Cl px 77 0.226175 3 Cl py
# 78 0.226176 3 Cl pz
#
# Vector 11 Occ=2.000000D+00 E=-7.255312D+00
# MO Center= 1.1D+00, -5.4D-01, 1.0D+00, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.012139 3 Cl px 74 0.663991 3 Cl py
# 76 0.273595 3 Cl px 75 -0.240210 3 Cl pz
# 77 0.179487 3 Cl py
#
# Vector 12 Occ=2.000000D+00 E=-9.132899D-01
# MO Center= -6.9D-01, 9.7D-02, -3.9D-01, r^2= 1.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.591987 2 Cl s 33 -0.326560 2 Cl s
# 6 0.242701 1 C s 71 0.243514 3 Cl s
# 35 0.207162 2 Cl s 32 -0.180301 2 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.483799D-01
# MO Center= 6.1D-01, -3.3D-01, 5.8D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 71 0.642377 3 Cl s 70 -0.354873 3 Cl s
# 34 -0.331112 2 Cl s 72 0.238252 3 Cl s
# 69 -0.196914 3 Cl s 33 0.180893 2 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.194434D-01
# MO Center= -2.3D-01, 7.6D-02, -1.7D-01, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.493486 1 C s 34 -0.291422 2 Cl s
# 71 -0.240519 3 Cl s 45 0.218707 2 Cl px
# 35 -0.202274 2 Cl s 10 0.165118 1 C s
# 33 0.165708 2 Cl s 72 -0.164415 3 Cl s
#
# Vector 15 Occ=2.000000D+00 E=-4.634168D-01
# MO Center= 7.1D-02, -9.7D-02, 1.3D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.293663 2 Cl px 84 0.245205 3 Cl pz
# 83 -0.200925 3 Cl py 7 -0.198370 1 C px
# 36 -0.189496 2 Cl px 75 -0.157274 3 Cl pz
# 72 0.153794 3 Cl s
#
# Vector 16 Occ=2.000000D+00 E=-4.073257D-01
# MO Center= -6.4D-01, 7.3D-02, -3.4D-01, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.308373 2 Cl py 47 0.308367 2 Cl pz
# 37 -0.189455 2 Cl py 38 -0.189452 2 Cl pz
# 49 0.170818 2 Cl py 50 0.170815 2 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.068576D-01
# MO Center= -4.1D-01, 1.2D-01, -2.9D-01, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 47 0.305407 2 Cl pz 46 -0.258647 2 Cl py
# 82 -0.220801 3 Cl px 38 -0.190211 2 Cl pz
# 6 -0.168734 1 C s 50 0.166618 2 Cl pz
# 37 0.161008 2 Cl py
#
# Vector 18 Occ=2.000000D+00 E=-3.544666D-01
# MO Center= 5.1D-01, -3.5D-01, 5.7D-01, r^2= 2.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 83 0.336736 3 Cl py 84 0.336737 3 Cl pz
# 86 0.209566 3 Cl py 87 0.209567 3 Cl pz
# 74 -0.206769 3 Cl py 75 -0.206769 3 Cl pz
# 46 -0.199359 2 Cl py 47 -0.199360 2 Cl pz
# 80 0.155518 3 Cl py 81 0.155519 3 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.426105D-01
# MO Center= 3.4D-01, -3.0D-01, 4.4D-01, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.448049 3 Cl px 85 0.283919 3 Cl px
# 73 -0.275966 3 Cl px 47 0.253367 2 Cl pz
# 46 -0.226053 2 Cl py 79 0.209001 3 Cl px
# 83 0.173247 3 Cl py 50 0.164568 2 Cl pz
# 38 -0.153735 2 Cl pz 49 -0.150168 2 Cl py
#
# Vector 20 Occ=2.000000D+00 E=-2.899270D-01
# MO Center= 2.4D-01, 2.1D-01, -1.1D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.387269 1 C s 6 0.293020 1 C s
# 83 -0.251045 3 Cl py 84 0.220209 3 Cl pz
# 14 0.212287 1 C s 45 -0.211028 2 Cl px
# 46 -0.196363 2 Cl py 8 0.166241 1 C py
# 86 -0.164128 3 Cl py 74 0.151619 3 Cl py
#
# Vector 21 Occ=0.000000D+00 E=-1.546445D-01
# MO Center= 1.4D-01, 3.1D-01, -2.5D-01, r^2= 2.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.310829 1 C py 13 0.310829 1 C pz
# 8 0.271080 1 C py 9 0.271080 1 C pz
# 4 0.180699 1 C py 5 0.180699 1 C pz
# 46 -0.159549 2 Cl py 47 -0.159550 2 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-6.848470D-02
# MO Center= 2.2D-01, -6.7D-03, 9.8D-02, r^2= 3.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.094331 1 C s 10 0.783885 1 C s
# 88 -0.717421 3 Cl s 51 -0.584163 2 Cl s
# 16 -0.323780 1 C py 12 -0.319267 1 C py
# 48 -0.277445 2 Cl px 87 0.276230 3 Cl pz
# 17 0.273864 1 C pz 13 0.271363 1 C pz
#
# Vector 23 Occ=0.000000D+00 E=-9.982554D-03
# MO Center= -6.3D-01, -3.2D-02, -2.3D-01, r^2= 6.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 1.783328 2 Cl s 15 1.084976 1 C px
# 52 0.955651 2 Cl px 88 -0.904807 3 Cl s
# 14 -0.838707 1 C s 17 0.532885 1 C pz
# 11 0.444703 1 C px 91 0.411222 3 Cl pz
# 90 -0.363581 3 Cl py 35 0.316500 2 Cl s
#
# Vector 24 Occ=0.000000D+00 E= 1.222787D-02
# MO Center= -4.7D-01, -2.6D-01, 5.9D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.660130 1 C s 10 -1.743281 1 C s
# 51 -1.040492 2 Cl s 52 -0.896218 2 Cl px
# 88 -0.703515 3 Cl s 91 0.535635 3 Cl pz
# 16 -0.468816 1 C py 15 -0.454445 1 C px
# 90 -0.403720 3 Cl py 72 -0.392085 3 Cl s
#
# Vector 25 Occ=0.000000D+00 E= 4.898488D-02
# MO Center= 1.9D-01, 1.1D-01, -3.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 1.254412 3 Cl s 91 -0.928691 3 Cl pz
# 14 -0.860513 1 C s 17 -0.787596 1 C pz
# 15 -0.772129 1 C px 89 -0.698652 3 Cl px
# 90 0.636168 3 Cl py 52 -0.611572 2 Cl px
# 48 0.496819 2 Cl px 16 0.464308 1 C py
#
# Vector 26 Occ=0.000000D+00 E= 5.549076D-02
# MO Center= -3.6D-01, -4.8D-02, -1.0D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.578552 2 Cl py 54 0.578552 2 Cl pz
# 90 0.411357 3 Cl py 91 0.411357 3 Cl pz
# 49 -0.267378 2 Cl py 50 -0.267378 2 Cl pz
# 52 -0.242239 2 Cl px 86 -0.224357 3 Cl py
# 87 -0.224358 3 Cl pz 89 -0.172235 3 Cl px
#
# Vector 27 Occ=0.000000D+00 E= 5.940449D-02
# MO Center= 4.5D-01, 3.6D-01, -1.8D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.537000 1 C s 51 -1.246716 2 Cl s
# 52 -0.840630 2 Cl px 88 -0.839641 3 Cl s
# 15 -0.691027 1 C px 16 -0.608777 1 C py
# 53 -0.483419 2 Cl py 48 0.403831 2 Cl px
# 90 -0.403980 3 Cl py 10 0.393270 1 C s
#
# Vector 28 Occ=0.000000D+00 E= 8.798111D-02
# MO Center= 1.2D-01, -2.7D-01, 3.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 90 -0.921175 3 Cl py 91 -0.921179 3 Cl pz
# 53 0.870867 2 Cl py 54 0.870874 2 Cl pz
# 89 0.385693 3 Cl px 52 -0.364635 2 Cl px
# 86 0.349482 3 Cl py 87 0.349482 3 Cl pz
# 49 -0.296000 2 Cl py 50 -0.296001 2 Cl pz
#
# Vector 29 Occ=0.000000D+00 E= 8.822363D-02
# MO Center= -3.5D-01, 1.9D-01, -3.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.889954 1 C s 51 -2.386285 2 Cl s
# 88 -1.862587 3 Cl s 15 -1.393833 1 C px
# 16 -1.315300 1 C py 53 0.823401 2 Cl py
# 17 0.731702 1 C pz 91 0.715140 3 Cl pz
# 90 -0.598224 3 Cl py 54 -0.593455 2 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 8.868359D-02
# MO Center= 4.8D-01, -2.9D-01, 4.9D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.635958 1 C s 51 -2.570282 2 Cl s
# 88 -2.462578 3 Cl s 16 -1.589025 1 C py
# 17 1.176407 1 C pz 15 -0.985475 1 C px
# 10 -0.913861 1 C s 90 0.697696 3 Cl py
# 91 -0.527770 3 Cl pz 87 0.453452 3 Cl pz
#
# Vector 31 Occ=0.000000D+00 E= 9.377856D-02
# MO Center= -9.8D-02, 2.9D-01, -3.3D-01, r^2= 1.5D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.692498 1 C s 88 -3.222517 3 Cl s
# 51 -2.976536 2 Cl s 16 -2.058474 1 C py
# 17 1.615201 1 C pz 89 1.565585 3 Cl px
# 52 -1.545538 2 Cl px 54 -1.132913 2 Cl pz
# 15 -1.058686 1 C px 91 0.795238 3 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.066664D-01
# MO Center= 3.5D-01, 4.7D-01, -3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.667513 1 C py 17 1.667514 1 C pz
# 53 -1.003170 2 Cl py 54 -1.003171 2 Cl pz
# 90 -0.968523 3 Cl py 91 -0.968525 3 Cl pz
# 15 -0.698186 1 C px 52 0.420026 2 Cl px
# 89 0.405520 3 Cl px 12 -0.258090 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.182570D-01
# MO Center= 6.6D-02, -2.7D-01, 3.0D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.197158 1 C px 89 -1.725175 3 Cl px
# 17 1.572661 1 C pz 54 -1.381990 2 Cl pz
# 53 1.198641 2 Cl py 88 -0.775692 3 Cl s
# 90 -0.696348 3 Cl py 16 -0.652714 1 C py
# 72 -0.526577 3 Cl s 52 -0.437903 2 Cl px
#
# Vector 34 Occ=0.000000D+00 E= 1.391236D-01
# MO Center= 2.0D-01, 2.1D-01, -1.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 18.340288 1 C s 51 -10.700786 2 Cl s
# 88 -9.143198 3 Cl s 52 -3.536112 2 Cl px
# 16 -2.796093 1 C py 91 2.458298 3 Cl pz
# 15 -2.275292 1 C px 35 2.037892 2 Cl s
# 72 1.998462 3 Cl s 17 1.843429 1 C pz
#
# Vector 35 Occ=0.000000D+00 E= 1.686277D-01
# MO Center= 3.3D-01, 4.6D-01, -3.2D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 12.221877 2 Cl s 88 -10.168222 3 Cl s
# 15 6.695532 1 C px 17 4.068500 1 C pz
# 52 3.879372 2 Cl px 35 -2.905973 2 Cl s
# 72 2.762062 3 Cl s 91 2.769139 3 Cl pz
# 90 -2.437814 3 Cl py 14 -1.885653 1 C s
#
# Vector 36 Occ=0.000000D+00 E= 3.338585D-01
# MO Center= -3.1D-01, -2.4D-01, 1.1D-01, r^2= 5.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.823856 1 C s 51 -2.576115 2 Cl s
# 35 2.337685 2 Cl s 88 -2.115291 3 Cl s
# 72 2.004909 3 Cl s 52 -1.575095 2 Cl px
# 48 1.073702 2 Cl px 91 0.965758 3 Cl pz
# 10 0.840540 1 C s 34 -0.784815 2 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 3.554229D-01
# MO Center= -1.9D-01, -7.8D-02, -6.4D-04, r^2= 3.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.541621 2 Cl dxz 103 0.393946 3 Cl dzz
# 25 -0.360961 1 C dxy 62 0.359843 2 Cl dxy
# 101 -0.334341 3 Cl dyy 49 -0.319655 2 Cl py
# 50 -0.319656 2 Cl pz 64 0.320500 2 Cl dyy
# 99 0.282347 3 Cl dxy 53 0.273351 2 Cl py
#
# Vector 38 Occ=0.000000D+00 E= 3.686289D-01
# MO Center= -7.2D-01, 1.1D-01, -4.1D-01, r^2= 8.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 9.497420 1 C s 14 -4.218969 1 C s
# 6 -3.221517 1 C s 48 -2.183401 2 Cl px
# 29 -1.712318 1 C dzz 27 -1.690891 1 C dyy
# 88 1.621515 3 Cl s 24 -1.593432 1 C dxx
# 52 1.167023 2 Cl px 35 -1.000691 2 Cl s
#
# Vector 39 Occ=0.000000D+00 E= 3.709055D-01
# MO Center= 3.6D-01, -2.9D-01, 4.4D-01, r^2= 8.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.809474 1 C s 14 -1.571909 1 C s
# 72 -1.462737 3 Cl s 87 1.372185 3 Cl pz
# 35 1.293171 2 Cl s 89 -1.279696 3 Cl px
# 88 1.161736 3 Cl s 85 1.129101 3 Cl px
# 91 -1.077741 3 Cl pz 6 -0.986000 1 C s
#
# Vector 40 Occ=0.000000D+00 E= 3.777115D-01
# MO Center= -5.2D-01, 3.5D-02, -2.5D-01, r^2= 3.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 62 0.560837 2 Cl dxy 66 0.501610 2 Cl dzz
# 99 -0.398509 3 Cl dxy 100 -0.387182 3 Cl dxz
# 64 -0.323500 2 Cl dyy 26 -0.286387 1 C dxz
# 27 -0.252933 1 C dyy 63 0.215365 2 Cl dxz
# 98 0.180287 3 Cl dxx 102 -0.180287 3 Cl dyz
#
# Vector 41 Occ=0.000000D+00 E= 4.054976D-01
# MO Center= -1.0D+00, -6.2D-02, -3.8D-01, r^2= 4.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.140734 1 C s 88 -2.020525 3 Cl s
# 51 -1.599173 2 Cl s 48 -1.323941 2 Cl px
# 65 -1.043458 2 Cl dyz 17 1.007027 1 C pz
# 16 -0.975809 1 C py 11 -0.968272 1 C px
# 49 -0.706887 2 Cl py 13 -0.654858 1 C pz
#
# Vector 42 Occ=0.000000D+00 E= 4.206854D-01
# MO Center= 3.1D-01, -4.1D-01, 5.4D-01, r^2= 5.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.309404 1 C s 88 -1.988678 3 Cl s
# 51 -1.755971 2 Cl s 87 1.146073 3 Cl pz
# 86 -1.125089 3 Cl py 15 -0.910532 1 C px
# 16 -0.878768 1 C py 11 0.678606 1 C px
# 49 -0.656184 2 Cl py 50 0.572316 2 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.213140D-01
# MO Center= -3.8D-01, -3.6D-01, 2.0D-01, r^2= 7.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.120527 2 Cl py 50 1.120528 2 Cl pz
# 86 0.845065 3 Cl py 87 0.845068 3 Cl pz
# 53 -0.815630 2 Cl py 54 -0.815631 2 Cl pz
# 90 -0.615305 3 Cl py 91 -0.615306 3 Cl pz
# 46 -0.489200 2 Cl py 47 -0.489200 2 Cl pz
#
# Vector 44 Occ=0.000000D+00 E= 4.254622D-01
# MO Center= -3.9D-01, -1.1D-01, -5.8D-02, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 72 2.618851 3 Cl s 35 1.910219 2 Cl s
# 10 1.471872 1 C s 50 1.114258 2 Cl pz
# 71 -0.998721 3 Cl s 88 -0.912027 3 Cl s
# 49 -0.888478 2 Cl py 87 -0.878174 3 Cl pz
# 6 -0.847801 1 C s 54 -0.816759 2 Cl pz
#
# Vector 45 Occ=0.000000D+00 E= 4.313251D-01
# MO Center= -3.4D-01, 5.4D-02, -2.0D-01, r^2= 6.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.684291 1 C s 48 1.149024 2 Cl px
# 35 1.137294 2 Cl s 14 1.074894 1 C s
# 49 1.071091 2 Cl py 11 1.003783 1 C px
# 51 -0.945252 2 Cl s 6 -0.908411 1 C s
# 53 -0.831264 2 Cl py 15 -0.805940 1 C px
#
# Vector 46 Occ=0.000000D+00 E= 4.313748D-01
# MO Center= -6.1D-02, -1.6D-01, 1.3D-01, r^2= 4.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.597541 3 Cl dxy 100 0.566574 3 Cl dxz
# 49 -0.489428 2 Cl py 50 -0.489389 2 Cl pz
# 64 -0.448753 2 Cl dyy 66 0.450136 2 Cl dzz
# 86 0.422787 3 Cl py 87 0.422765 3 Cl pz
# 90 -0.399881 3 Cl py 91 -0.399871 3 Cl pz
#
# Vector 47 Occ=0.000000D+00 E= 4.463172D-01
# MO Center= 1.0D+00, -3.6D-01, 7.9D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 85 1.416278 3 Cl px 10 1.278785 1 C s
# 35 -1.074440 2 Cl s 86 1.004602 3 Cl py
# 89 -0.877716 3 Cl px 88 -0.827843 3 Cl s
# 90 -0.783113 3 Cl py 82 -0.647472 3 Cl px
# 6 -0.558596 1 C s 14 0.508736 1 C s
#
# Vector 48 Occ=0.000000D+00 E= 4.536148D-01
# MO Center= 4.7D-01, -1.1D-01, 3.0D-01, r^2= 4.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 0.594707 3 Cl py 87 0.594708 3 Cl pz
# 100 0.496630 3 Cl dxz 101 0.428431 3 Cl dyy
# 63 0.368353 2 Cl dxz 83 -0.316429 3 Cl py
# 84 -0.316429 3 Cl pz 12 0.312054 1 C py
# 13 0.312055 1 C pz 8 -0.305226 1 C py
#
# Vector 49 Occ=0.000000D+00 E= 4.691806D-01
# MO Center= 7.3D-02, -3.1D-01, 3.4D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 1.102346 3 Cl py 87 1.102347 3 Cl pz
# 49 -0.937872 2 Cl py 50 -0.937873 2 Cl pz
# 90 -0.733938 3 Cl py 91 -0.733939 3 Cl pz
# 53 0.608918 2 Cl py 54 0.608918 2 Cl pz
# 83 -0.509164 3 Cl py 84 -0.509164 3 Cl pz
#
# Vector 50 Occ=0.000000D+00 E= 4.853804D-01
# MO Center= 1.5D-01, -4.1D-02, 1.1D-01, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.770320 2 Cl s 88 -3.670402 3 Cl s
# 35 -3.438406 2 Cl s 72 3.155567 3 Cl s
# 15 2.019390 1 C px 14 -1.919072 1 C s
# 52 1.522870 2 Cl px 34 1.357825 2 Cl s
# 11 1.279918 1 C px 71 -1.205284 3 Cl s
#
# Vector 51 Occ=0.000000D+00 E= 5.270608D-01
# MO Center= 4.9D-01, 3.4D-01, -1.3D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.953960 1 C s 72 6.594180 3 Cl s
# 35 5.458369 2 Cl s 88 -5.478266 3 Cl s
# 51 -4.995368 2 Cl s 10 -4.166027 1 C s
# 71 -2.422988 3 Cl s 34 -2.001984 2 Cl s
# 103 -1.567531 3 Cl dzz 6 1.556846 1 C s
#
#
# center of mass
# --------------
# x = -0.12900215 y = -0.21330429 z = 0.15929105
#
# moments of inertia (a.u.)
# ------------------
# 233.250988304509 88.348876117025 -258.648081579480
# 88.348876117025 596.004003416190 80.973514454502
# -258.648081579480 80.973514454502 450.717081837379
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.373319 2.333471 2.333471 -5.040261
# 1 0 1 0 -0.124424 4.107508 4.107508 -8.339441
# 1 0 0 1 -0.031884 -3.130483 -3.130483 6.229082
#
# 2 2 0 0 -22.504482 -110.479303 -110.479303 198.454124
# 2 1 1 0 -0.679527 20.540921 20.540921 -41.761368
# 2 1 0 1 0.761958 -62.045892 -62.045892 124.853741
# 2 0 2 0 -23.621592 -23.482249 -23.482249 23.342907
# 2 0 1 1 0.635718 20.732008 20.732008 -40.828297
# 2 0 0 2 -23.018043 -58.061176 -58.061176 93.104310
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 11.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.591809 0.946071 -0.698280 -0.000758 0.015070 -0.015387
# 2 Cl -2.642498 0.186661 -1.293070 -0.025302 0.001779 -0.012373
# 3 Cl 2.137139 -1.011123 1.905938 0.026059 -0.016849 0.027760
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.01 | 9.84 |
# ----------------------------------------
# | WALL | 0.01 | 9.89 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 2 -958.45306959 -3.2D-02 0.02776 0.01824 0.23459 0.41518 217.2 8 -958.46382882 -4.4D-06 0.00027 0.00016 0.00211 0.00366 516.0
# ok ok
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 512.6
# Time prior to 1st pass: 512.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.4638289386 -1.07D+03 2.34D-05 2.14D-06 516.8
# d= 0,ls=0.0,diis 2 -958.4638292114 -2.73D-07 1.53D-05 1.28D-06 521.1
# d= 0,ls=0.0,diis 3 -958.4638292571 -4.57D-08 7.70D-06 9.43D-07 525.3
#
#
# Total DFT energy = -958.463829257094
# One electron energy = -1551.669139254979
# Coulomb energy = 538.964258005590
# Exchange-Corr. energy = -61.776600950772
# Nuclear repulsion energy = 116.017652943066
#
# Numeric. integr. density = 40.000000066652
#
# Total iterative time = 12.7s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.270332D+00
# MO Center= 1.0D+00, -5.0D-01, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.068401 3 Cl px 74 0.598686 3 Cl py
# 76 0.288802 3 Cl px 77 0.161831 3 Cl py
# 75 -0.151348 3 Cl pz
#
# Vector 11 Occ=2.000000D+00 E=-7.270306D+00
# MO Center= -1.3D+00, 6.6D-02, -6.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.879208 2 Cl pz 37 0.865274 2 Cl py
# 41 -0.237660 2 Cl pz 40 0.233893 2 Cl py
#
# Vector 12 Occ=2.000000D+00 E=-9.403202D-01
# MO Center= -2.9D-02, -4.2D-02, 3.0D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.430831 2 Cl s 71 0.431131 3 Cl s
# 6 0.267855 1 C s 33 -0.238993 2 Cl s
# 70 -0.239159 3 Cl s 35 0.151550 2 Cl s
# 72 0.151657 3 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.652324D-01
# MO Center= -9.0D-02, -1.3D-01, 8.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.517132 2 Cl s 71 -0.516879 3 Cl s
# 33 -0.284911 2 Cl s 70 0.284770 3 Cl s
# 35 0.187124 2 Cl s 72 -0.187031 3 Cl s
# 32 -0.156905 2 Cl s 69 0.156826 3 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.173311D-01
# MO Center= -4.7D-02, -6.7D-02, 4.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.449993 1 C s 34 -0.283946 2 Cl s
# 71 -0.283986 3 Cl s 45 0.203899 2 Cl px
# 35 -0.197506 2 Cl s 72 -0.197534 3 Cl s
# 33 0.161899 2 Cl s 70 0.161919 3 Cl s
# 84 -0.153849 3 Cl pz
#
# Vector 15 Occ=2.000000D+00 E=-4.777741D-01
# MO Center= -6.9D-02, -9.7D-02, 6.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.302799 2 Cl px 84 0.241555 3 Cl pz
# 83 -0.218634 3 Cl py 7 -0.201504 1 C px
# 36 -0.199974 2 Cl px 75 -0.159017 3 Cl pz
#
# Vector 16 Occ=2.000000D+00 E=-4.216038D-01
# MO Center= -3.9D-02, -5.6D-02, 4.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.234237 2 Cl py 47 0.234235 2 Cl pz
# 83 0.234387 3 Cl py 84 0.234387 3 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.215156D-01
# MO Center= 1.4D-02, 2.0D-02, -1.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.311890 3 Cl px 47 -0.246209 2 Cl pz
# 46 0.216309 2 Cl py 73 -0.196551 3 Cl px
# 6 0.180030 1 C s 85 0.161806 3 Cl px
# 38 0.155098 2 Cl pz
#
# Vector 18 Occ=2.000000D+00 E=-3.613346D-01
# MO Center= -1.4D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.282453 2 Cl py 47 0.282454 2 Cl pz
# 83 -0.282328 3 Cl py 84 -0.282329 3 Cl pz
# 49 0.174464 2 Cl py 50 0.174464 2 Cl pz
# 86 -0.174391 3 Cl py 87 -0.174391 3 Cl pz
# 37 -0.172531 2 Cl py 38 -0.172532 2 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.392285D-01
# MO Center= -1.3D-01, -1.8D-01, 1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.404766 3 Cl px 47 0.315229 2 Cl pz
# 46 -0.265075 2 Cl py 85 0.262821 3 Cl px
# 73 -0.247683 3 Cl px 50 0.206437 2 Cl pz
# 38 -0.192406 2 Cl pz 79 0.188855 3 Cl px
# 49 -0.178262 2 Cl py 37 0.160487 2 Cl py
#
# Vector 20 Occ=2.000000D+00 E=-2.759352D-01
# MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.420590 1 C s 6 0.292934 1 C s
# 14 0.253411 1 C s 83 -0.221426 3 Cl py
# 46 -0.200011 2 Cl py 45 -0.193293 2 Cl px
# 8 0.181517 1 C py 84 0.177584 3 Cl pz
# 12 0.159723 1 C py
#
# Vector 21 Occ=0.000000D+00 E=-1.372879D-01
# MO Center= 1.8D-01, 2.6D-01, -1.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.321476 1 C py 13 0.321476 1 C pz
# 8 0.265243 1 C py 9 0.265243 1 C pz
# 4 0.175570 1 C py 5 0.175570 1 C pz
# 46 -0.157941 2 Cl py 47 -0.157942 2 Cl pz
# 83 -0.157955 3 Cl py 84 -0.157955 3 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-2.757532D-02
# MO Center= -4.5D-02, -6.4D-02, 4.5D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.102951 1 C s 51 -1.251180 2 Cl s
# 88 -1.251032 3 Cl s 10 1.223996 1 C s
# 52 -0.552910 2 Cl px 16 -0.494116 1 C py
# 91 0.405281 3 Cl pz 48 -0.377973 2 Cl px
# 15 -0.349534 1 C px 17 0.347766 1 C pz
#
# Vector 23 Occ=0.000000D+00 E= 9.947839D-03
# MO Center= -2.7D-01, -3.8D-01, 2.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.004319 2 Cl s 88 -2.008864 3 Cl s
# 15 1.345885 1 C px 52 1.137531 2 Cl px
# 17 0.890364 1 C pz 91 0.887323 3 Cl pz
# 90 -0.744605 3 Cl py 53 0.385458 2 Cl py
# 89 0.340864 3 Cl px 16 -0.326845 1 C py
#
# Vector 24 Occ=0.000000D+00 E= 1.224749D-02
# MO Center= -3.2D-01, -4.5D-01, 3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.766159 1 C s 10 -1.782932 1 C s
# 51 -1.495871 2 Cl s 88 -1.491336 3 Cl s
# 52 -1.001845 2 Cl px 91 0.758442 3 Cl pz
# 16 -0.719042 1 C py 90 -0.585729 3 Cl py
# 15 -0.510237 1 C px 17 0.505406 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 5.439875D-02
# MO Center= -8.3D-02, -1.2D-01, 8.4D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.493251 2 Cl py 54 0.493251 2 Cl pz
# 90 0.493469 3 Cl py 91 0.493469 3 Cl pz
# 49 -0.247683 2 Cl py 50 -0.247683 2 Cl pz
# 86 -0.247738 3 Cl py 87 -0.247738 3 Cl pz
# 52 -0.206524 2 Cl px 89 -0.206615 3 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.777502D-02
# MO Center= 2.4D-01, 3.4D-01, -2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.809822 1 C s 51 -1.211222 2 Cl s
# 88 -1.208215 3 Cl s 16 -0.677779 1 C py
# 90 -0.564775 3 Cl py 53 -0.528887 2 Cl py
# 15 -0.480888 1 C px 17 0.476431 1 C pz
# 52 -0.461995 2 Cl px 91 0.432678 3 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 5.988017D-02
# MO Center= 2.8D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.812425 3 Cl px 52 0.689033 2 Cl px
# 48 -0.661540 2 Cl px 11 -0.620621 1 C px
# 88 -0.590375 3 Cl s 51 0.584955 2 Cl s
# 15 0.569866 1 C px 54 0.558718 2 Cl pz
# 35 -0.503882 2 Cl s 72 0.504882 3 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.573801D-02
# MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.234527 1 C s 51 -5.041923 2 Cl s
# 88 -5.042248 3 Cl s 16 -2.887210 1 C py
# 15 -2.041450 1 C px 17 2.032455 1 C pz
# 89 0.909128 3 Cl px 10 -0.793268 1 C s
# 54 -0.653666 2 Cl pz 52 -0.593671 2 Cl px
#
# Vector 29 Occ=0.000000D+00 E= 8.777904D-02
# MO Center= -1.5D-01, -2.2D-01, 1.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.938494 2 Cl py 54 0.938495 2 Cl pz
# 90 -0.938469 3 Cl py 91 -0.938471 3 Cl pz
# 52 -0.392946 2 Cl px 89 0.392936 3 Cl px
# 49 -0.316872 2 Cl py 50 -0.316873 2 Cl pz
# 86 0.316818 3 Cl py 87 0.316819 3 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.297550D-02
# MO Center= 1.6D-02, 2.4D-02, -1.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 0.855324 1 C px 52 -0.824650 2 Cl px
# 51 0.739550 2 Cl s 88 -0.740945 3 Cl s
# 90 0.709305 3 Cl py 91 -0.690111 3 Cl pz
# 17 0.565663 1 C pz 48 0.549192 2 Cl px
# 53 -0.520795 2 Cl py 86 -0.474280 3 Cl py
#
# Vector 31 Occ=0.000000D+00 E= 1.029216D-01
# MO Center= 2.2D-01, 3.2D-01, -2.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.153313 3 Cl px 52 -0.875142 2 Cl px
# 16 -0.814188 1 C py 54 -0.808208 2 Cl pz
# 35 0.642408 2 Cl s 72 0.642603 3 Cl s
# 48 0.603222 2 Cl px 85 -0.598703 3 Cl px
# 15 -0.576501 1 C px 17 0.572808 1 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.058581D-01
# MO Center= 3.4D-01, 4.8D-01, -3.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.728582 1 C py 17 1.728586 1 C pz
# 53 -1.008216 2 Cl py 54 -1.008216 2 Cl pz
# 90 -1.008208 3 Cl py 91 -1.008207 3 Cl pz
# 15 -0.723755 1 C px 52 0.422139 2 Cl px
# 89 0.422135 3 Cl px 12 -0.269861 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.221242D-01
# MO Center= -2.3D-01, -3.3D-01, 2.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.301610 1 C px 89 -2.023741 3 Cl px
# 54 -1.588621 2 Cl pz 17 1.520423 1 C pz
# 53 1.370369 2 Cl py 90 -0.754410 3 Cl py
# 16 -0.556743 1 C py 52 -0.521268 2 Cl px
# 11 -0.376857 1 C px 35 0.371746 2 Cl s
#
# Vector 34 Occ=0.000000D+00 E= 1.434197D-01
# MO Center= -6.0D-02, -8.5D-02, 6.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.578208 1 C s 51 -11.181641 2 Cl s
# 88 -11.183199 3 Cl s 52 -3.762226 2 Cl px
# 16 -3.242924 1 C py 91 2.849116 3 Cl pz
# 35 2.362613 2 Cl s 72 2.362745 3 Cl s
# 15 -2.292670 1 C px 17 2.282983 1 C pz
#
# Vector 35 Occ=0.000000D+00 E= 1.701372D-01
# MO Center= 3.1D-01, 4.4D-01, -3.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 12.397588 2 Cl s 88 -12.399627 3 Cl s
# 15 6.585948 1 C px 17 4.351524 1 C pz
# 52 3.892719 2 Cl px 91 3.101593 3 Cl pz
# 35 -2.856065 2 Cl s 72 2.856233 3 Cl s
# 90 -2.795520 3 Cl py 53 1.676475 2 Cl py
#
# Vector 36 Occ=0.000000D+00 E= 3.311054D-01
# MO Center= -1.6D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.560773 1 C s 51 -2.751624 2 Cl s
# 88 -2.751965 3 Cl s 35 2.340610 2 Cl s
# 72 2.340679 3 Cl s 52 -1.397683 2 Cl px
# 91 1.088365 3 Cl pz 48 0.911643 2 Cl px
# 90 -0.915251 3 Cl py 34 -0.800072 2 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 3.552766D-01
# MO Center= -8.9D-02, -1.3D-01, 8.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.511026 2 Cl dxz 101 -0.395110 3 Cl dyy
# 103 0.395598 3 Cl dzz 25 -0.361218 1 C dxy
# 62 0.361341 2 Cl dxy 49 -0.303266 2 Cl py
# 50 -0.303266 2 Cl pz 86 0.303587 3 Cl py
# 87 0.303587 3 Cl pz 64 0.278838 2 Cl dyy
#
# Vector 38 Occ=0.000000D+00 E= 3.630514D-01
# MO Center= -5.2D-02, -7.5D-02, 5.3D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.423252 1 C s 14 -5.447887 1 C s
# 6 -3.408490 1 C s 51 1.923862 2 Cl s
# 88 1.923124 3 Cl s 24 -1.767293 1 C dxx
# 27 -1.761421 1 C dyy 29 -1.765983 1 C dzz
# 48 -1.561733 2 Cl px 87 1.147964 3 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.644752D-01
# MO Center= -1.2D-01, -1.6D-01, 1.1D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.909476 2 Cl s 72 -1.908243 3 Cl s
# 48 1.641385 2 Cl px 52 -1.393081 2 Cl px
# 89 -1.305069 3 Cl px 87 1.177152 3 Cl pz
# 85 1.079895 3 Cl px 91 -0.934196 3 Cl pz
# 54 -0.848094 2 Cl pz 51 -0.793231 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.677354D-01
# MO Center= -7.3D-02, -1.0D-01, 7.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.549596 3 Cl dxy 100 0.546940 3 Cl dxz
# 66 -0.451125 2 Cl dzz 62 -0.417124 2 Cl dxy
# 64 0.335247 2 Cl dyy 98 -0.251614 3 Cl dxx
# 102 0.251614 3 Cl dyz 26 0.234369 1 C dxz
# 27 0.234076 1 C dyy 16 -0.218317 1 C py
#
# Vector 41 Occ=0.000000D+00 E= 4.078736D-01
# MO Center= -2.4D-01, -3.7D-01, 2.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.819265 1 C s 51 -3.613451 2 Cl s
# 88 -3.624342 3 Cl s 10 2.424061 1 C s
# 16 -1.530201 1 C py 48 -1.152557 2 Cl px
# 15 -1.087029 1 C px 17 1.075062 1 C pz
# 86 -1.024710 3 Cl py 87 0.991480 3 Cl pz
#
# Vector 42 Occ=0.000000D+00 E= 4.084711D-01
# MO Center= -3.5D-02, -1.5D-02, 1.6D-04, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 11 1.274058 1 C px 48 1.105719 2 Cl px
# 13 0.841251 1 C pz 65 0.774837 2 Cl dyz
# 85 0.759966 3 Cl px 87 0.763267 3 Cl pz
# 99 0.669388 3 Cl dxy 51 0.458754 2 Cl s
# 86 -0.445070 3 Cl py 50 0.441969 2 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.144184D-01
# MO Center= -2.6D-01, -3.7D-01, 2.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.020523 2 Cl py 50 1.020524 2 Cl pz
# 86 1.021040 3 Cl py 87 1.021041 3 Cl pz
# 53 -0.709724 2 Cl py 54 -0.709724 2 Cl pz
# 90 -0.710133 3 Cl py 91 -0.710134 3 Cl pz
# 46 -0.435067 2 Cl py 47 -0.435068 2 Cl pz
#
# Vector 44 Occ=0.000000D+00 E= 4.282014D-01
# MO Center= -1.1D-01, -1.6D-01, 1.1D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 0.705912 2 Cl py 50 0.705913 2 Cl pz
# 86 -0.705377 3 Cl py 87 -0.705378 3 Cl pz
# 53 -0.563532 2 Cl py 54 -0.563532 2 Cl pz
# 90 0.563137 3 Cl py 91 0.563138 3 Cl pz
# 100 -0.532353 3 Cl dxz 99 -0.471957 3 Cl dxy
#
# Vector 45 Occ=0.000000D+00 E= 4.376084D-01
# MO Center= -3.6D-01, -5.2D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 -1.365180 3 Cl py 49 1.320864 2 Cl py
# 53 -1.125664 2 Cl py 89 1.043087 3 Cl px
# 48 1.037628 2 Cl px 87 1.001116 3 Cl pz
# 90 0.984434 3 Cl py 11 0.962000 1 C px
# 54 0.935037 2 Cl pz 50 -0.886409 2 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.398720D-01
# MO Center= -2.6D-01, -3.6D-01, 2.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.964681 2 Cl s 72 1.965351 3 Cl s
# 85 -1.452072 3 Cl px 14 1.234648 1 C s
# 50 1.076326 2 Cl pz 89 0.988634 3 Cl px
# 51 -0.856953 2 Cl s 88 -0.857442 3 Cl s
# 52 -0.810966 2 Cl px 48 0.781071 2 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.467527D-01
# MO Center= 3.0D-01, 4.3D-01, -3.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.937567 1 C s 6 -1.543906 1 C s
# 35 1.064161 2 Cl s 72 1.063477 3 Cl s
# 24 -0.981121 1 C dxx 27 -0.910637 1 C dyy
# 29 -0.906031 1 C dzz 48 0.808103 2 Cl px
# 87 -0.666361 3 Cl pz 86 0.659816 3 Cl py
#
# Vector 48 Occ=0.000000D+00 E= 4.674619D-01
# MO Center= 2.8D-02, 4.1D-02, -2.9D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.441625 2 Cl dxz 101 0.395774 3 Cl dyy
# 8 -0.367820 1 C py 9 -0.367820 1 C pz
# 64 0.350467 2 Cl dyy 12 0.346180 1 C py
# 13 0.346180 1 C pz 16 -0.334113 1 C py
# 17 -0.334113 1 C pz 103 -0.324598 3 Cl dzz
#
# Vector 49 Occ=0.000000D+00 E= 4.864075D-01
# MO Center= -1.9D-02, -2.7D-02, 1.9D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.954199 2 Cl s 88 -5.956618 3 Cl s
# 35 -3.429819 2 Cl s 72 3.430511 3 Cl s
# 15 2.062854 1 C px 52 1.607089 2 Cl px
# 34 1.426137 2 Cl s 71 -1.426464 3 Cl s
# 11 1.380297 1 C px 17 1.363286 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 4.874389D-01
# MO Center= -1.7D-01, -2.4D-01, 1.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 0.919870 2 Cl py 50 0.919871 2 Cl pz
# 86 -0.919813 3 Cl py 87 -0.919814 3 Cl pz
# 53 -0.591810 2 Cl py 54 -0.591811 2 Cl pz
# 90 0.591763 3 Cl py 91 0.591765 3 Cl pz
# 46 -0.418500 2 Cl py 47 -0.418501 2 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 5.308705D-01
# MO Center= 3.6D-01, 5.1D-01, -3.6D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.196262 1 C s 35 5.521162 2 Cl s
# 72 5.520276 3 Cl s 51 -5.328602 2 Cl s
# 88 -5.328095 3 Cl s 10 -3.450732 1 C s
# 34 -2.056250 2 Cl s 71 -2.055914 3 Cl s
# 52 -1.582464 2 Cl px 61 -1.494492 2 Cl dxx
#
#
# center of mass
# --------------
# x = -0.14836453 y = -0.21002500 z = 0.14790477
#
# moments of inertia (a.u.)
# ------------------
# 194.081224668267 68.386817965194 -213.107773247979
# 68.386817965194 501.616292204780 66.743413830485
# -213.107773247979 66.743413830485 383.755082457076
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.219629 2.790213 2.790213 -5.800055
# 1 0 1 0 -0.310780 3.949989 3.949989 -8.210759
# 1 0 0 1 0.218822 -2.781727 -2.781727 5.782276
#
# 2 2 0 0 -22.434970 -95.709350 -95.709350 168.983730
# 2 1 1 0 -0.921932 15.490114 15.490114 -31.902160
# 2 1 0 1 0.924234 -50.865552 -50.865552 102.655338
# 2 0 2 0 -23.519371 -21.974327 -21.974327 20.429284
# 2 0 1 1 0.692888 17.239766 17.239766 -33.786644
# 2 0 0 2 -22.746382 -49.757305 -49.757305 76.768229
#
# Line search:
# step= 1.00 grad=-1.1D-06 hess= 6.5D-07 energy= -958.463829 mode=accept
# new step= 1.00 predicted energy= -958.463829
#
# --------
# Step 9
# --------
#
#
# 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 0.34972340 0.49444858 -0.34801940
# 2 Cl 17.0000 -1.31262969 0.06578838 -0.61538423
# 3 Cl 17.0000 1.00865337 -0.49588476 0.91820573
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
#
#
# Effective nuclear repulsion energy (a.u.) 116.0176529431
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -5.8000548580 -8.2107592616 5.7822762716
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 525.6
# Time prior to 1st pass: 525.6
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.4638293869 -1.07D+03 2.12D-06 1.22D-08 529.8
# d= 0,ls=0.0,diis 2 -958.4638293853 1.52D-09 1.23D-06 2.41D-08 534.1
#
#
# Total DFT energy = -958.463829385341
# One electron energy = -1551.668785007854
# Coulomb energy = 538.963868845045
# Exchange-Corr. energy = -61.776566165599
# Nuclear repulsion energy = 116.017652943066
#
# Numeric. integr. density = 40.000000066488
#
# Total iterative time = 8.5s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.270353D+00
# MO Center= 1.0D+00, -5.0D-01, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.068409 3 Cl px 74 0.598676 3 Cl py
# 76 0.288804 3 Cl px 77 0.161829 3 Cl py
# 75 -0.151334 3 Cl pz
#
# Vector 11 Occ=2.000000D+00 E=-7.270327D+00
# MO Center= -1.3D+00, 6.6D-02, -6.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.879210 2 Cl pz 37 0.865270 2 Cl py
# 41 -0.237661 2 Cl pz 40 0.233892 2 Cl py
#
# Vector 12 Occ=2.000000D+00 E=-9.403328D-01
# MO Center= -2.9D-02, -4.2D-02, 3.0D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.430837 2 Cl s 71 0.431129 3 Cl s
# 6 0.267854 1 C s 33 -0.238995 2 Cl s
# 70 -0.239156 3 Cl s 35 0.151550 2 Cl s
# 72 0.151653 3 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.652438D-01
# MO Center= -9.0D-02, -1.3D-01, 8.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.517136 2 Cl s 71 -0.516880 3 Cl s
# 33 -0.284913 2 Cl s 70 0.284769 3 Cl s
# 35 0.187123 2 Cl s 72 -0.187026 3 Cl s
# 32 -0.156906 2 Cl s 69 0.156826 3 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.173397D-01
# MO Center= -4.7D-02, -6.7D-02, 4.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.449988 1 C s 34 -0.283941 2 Cl s
# 71 -0.283993 3 Cl s 45 0.203909 2 Cl px
# 35 -0.197503 2 Cl s 72 -0.197535 3 Cl s
# 33 0.161896 2 Cl s 70 0.161923 3 Cl s
# 84 -0.153846 3 Cl pz
#
# Vector 15 Occ=2.000000D+00 E=-4.777838D-01
# MO Center= -6.9D-02, -9.7D-02, 6.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.302800 2 Cl px 84 0.241556 3 Cl pz
# 83 -0.218637 3 Cl py 7 -0.201504 1 C px
# 36 -0.199974 2 Cl px 75 -0.159018 3 Cl pz
#
# Vector 16 Occ=2.000000D+00 E=-4.216132D-01
# MO Center= -3.9D-02, -5.6D-02, 4.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.234247 2 Cl py 47 0.234244 2 Cl pz
# 83 0.234381 3 Cl py 84 0.234380 3 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.215241D-01
# MO Center= 1.4D-02, 2.0D-02, -1.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.311884 3 Cl px 47 -0.246219 2 Cl pz
# 46 0.216320 2 Cl py 73 -0.196548 3 Cl px
# 6 0.180029 1 C s 85 0.161802 3 Cl px
# 38 0.155104 2 Cl pz
#
# Vector 18 Occ=2.000000D+00 E=-3.613444D-01
# MO Center= -1.4D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.282449 2 Cl py 47 0.282449 2 Cl pz
# 83 -0.282335 3 Cl py 84 -0.282336 3 Cl pz
# 49 0.174459 2 Cl py 50 0.174459 2 Cl pz
# 86 -0.174391 3 Cl py 87 -0.174392 3 Cl pz
# 37 -0.172529 2 Cl py 38 -0.172529 2 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.392386D-01
# MO Center= -1.3D-01, -1.8D-01, 1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.404772 3 Cl px 47 0.315228 2 Cl pz
# 46 -0.265075 2 Cl py 85 0.262820 3 Cl px
# 73 -0.247688 3 Cl px 50 0.206433 2 Cl pz
# 38 -0.192405 2 Cl pz 79 0.188859 3 Cl px
# 49 -0.178259 2 Cl py 37 0.160487 2 Cl py
#
# Vector 20 Occ=2.000000D+00 E=-2.759389D-01
# MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.420583 1 C s 6 0.292942 1 C s
# 14 0.253395 1 C s 83 -0.221426 3 Cl py
# 46 -0.200001 2 Cl py 45 -0.193290 2 Cl px
# 8 0.181520 1 C py 84 0.177580 3 Cl pz
# 12 0.159726 1 C py
#
# Vector 21 Occ=0.000000D+00 E=-1.372937D-01
# MO Center= 1.8D-01, 2.6D-01, -1.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.321475 1 C py 13 0.321475 1 C pz
# 8 0.265245 1 C py 9 0.265245 1 C pz
# 4 0.175571 1 C py 5 0.175571 1 C pz
# 46 -0.157939 2 Cl py 47 -0.157939 2 Cl pz
# 83 -0.157957 3 Cl py 84 -0.157957 3 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-2.758325D-02
# MO Center= -4.5D-02, -6.4D-02, 4.5D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.102814 1 C s 51 -1.251180 2 Cl s
# 88 -1.250871 3 Cl s 10 1.223979 1 C s
# 52 -0.552909 2 Cl px 16 -0.494058 1 C py
# 91 0.405217 3 Cl pz 48 -0.377996 2 Cl px
# 15 -0.349538 1 C px 17 0.347706 1 C pz
#
# Vector 23 Occ=0.000000D+00 E= 9.944535D-03
# MO Center= -2.7D-01, -3.8D-01, 2.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.004899 2 Cl s 88 -2.008108 3 Cl s
# 15 1.346059 1 C px 52 1.137951 2 Cl px
# 17 0.890102 1 C pz 91 0.886924 3 Cl pz
# 90 -0.744307 3 Cl py 53 0.385584 2 Cl py
# 89 0.340621 3 Cl px 16 -0.326510 1 C py
#
# Vector 24 Occ=0.000000D+00 E= 1.224514D-02
# MO Center= -3.2D-01, -4.5D-01, 3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.766080 1 C s 10 -1.782894 1 C s
# 51 -1.494813 2 Cl s 88 -1.492333 3 Cl s
# 52 -1.001277 2 Cl px 91 0.758866 3 Cl pz
# 16 -0.719208 1 C py 90 -0.586101 3 Cl py
# 15 -0.509560 1 C px 17 0.505855 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 5.439678D-02
# MO Center= -8.4D-02, -1.2D-01, 8.4D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.493303 2 Cl py 54 0.493303 2 Cl pz
# 90 0.493453 3 Cl py 91 0.493454 3 Cl pz
# 49 -0.247694 2 Cl py 50 -0.247694 2 Cl pz
# 86 -0.247727 3 Cl py 87 -0.247728 3 Cl pz
# 52 -0.206546 2 Cl px 89 -0.206608 3 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.777390D-02
# MO Center= 2.4D-01, 3.4D-01, -2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.808974 1 C s 51 -1.210742 2 Cl s
# 88 -1.207870 3 Cl s 16 -0.677581 1 C py
# 90 -0.564713 3 Cl py 53 -0.528956 2 Cl py
# 15 -0.480690 1 C px 17 0.476316 1 C pz
# 52 -0.461808 2 Cl px 91 0.432628 3 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 5.987769D-02
# MO Center= 2.8D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.812452 3 Cl px 52 0.689174 2 Cl px
# 48 -0.661577 2 Cl px 11 -0.620640 1 C px
# 88 -0.590386 3 Cl s 51 0.585079 2 Cl s
# 15 0.569945 1 C px 54 0.558675 2 Cl pz
# 35 -0.503915 2 Cl s 72 0.504847 3 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.573636D-02
# MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.234615 1 C s 51 -5.041991 2 Cl s
# 88 -5.042301 3 Cl s 16 -2.887202 1 C py
# 15 -2.041481 1 C px 17 2.032434 1 C pz
# 89 0.909058 3 Cl px 10 -0.793229 1 C s
# 54 -0.653636 2 Cl pz 52 -0.593608 2 Cl px
#
# Vector 29 Occ=0.000000D+00 E= 8.777775D-02
# MO Center= -1.5D-01, -2.2D-01, 1.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.938516 2 Cl py 54 0.938517 2 Cl pz
# 90 -0.938439 3 Cl py 91 -0.938441 3 Cl pz
# 52 -0.392955 2 Cl px 89 0.392923 3 Cl px
# 49 -0.316866 2 Cl py 50 -0.316867 2 Cl pz
# 86 0.316813 3 Cl py 87 0.316813 3 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.297447D-02
# MO Center= 1.6D-02, 2.4D-02, -1.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 0.855046 1 C px 52 -0.824687 2 Cl px
# 51 0.739102 2 Cl s 88 -0.741286 3 Cl s
# 90 0.709351 3 Cl py 91 -0.690048 3 Cl pz
# 17 0.565745 1 C pz 48 0.549140 2 Cl px
# 53 -0.520831 2 Cl py 86 -0.474286 3 Cl py
#
# Vector 31 Occ=0.000000D+00 E= 1.029193D-01
# MO Center= 2.2D-01, 3.2D-01, -2.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.153367 3 Cl px 52 -0.875305 2 Cl px
# 16 -0.814499 1 C py 54 -0.808312 2 Cl pz
# 35 0.642477 2 Cl s 72 0.642699 3 Cl s
# 48 0.603146 2 Cl px 85 -0.598690 3 Cl px
# 15 -0.576617 1 C px 17 0.573071 1 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.058572D-01
# MO Center= 3.4D-01, 4.8D-01, -3.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.728584 1 C py 17 1.728587 1 C pz
# 53 -1.008162 2 Cl py 54 -1.008162 2 Cl pz
# 90 -1.008237 3 Cl py 91 -1.008237 3 Cl pz
# 15 -0.723756 1 C px 52 0.422116 2 Cl px
# 89 0.422148 3 Cl px 12 -0.269860 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.221224D-01
# MO Center= -2.3D-01, -3.3D-01, 2.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.301529 1 C px 89 -2.023797 3 Cl px
# 54 -1.588568 2 Cl pz 17 1.520332 1 C pz
# 53 1.370280 2 Cl py 90 -0.754325 3 Cl py
# 16 -0.556686 1 C py 52 -0.521353 2 Cl px
# 11 -0.376849 1 C px 35 0.371765 2 Cl s
#
# Vector 34 Occ=0.000000D+00 E= 1.434175D-01
# MO Center= -6.0D-02, -8.5D-02, 6.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.578116 1 C s 51 -11.181884 2 Cl s
# 88 -11.182822 3 Cl s 52 -3.762272 2 Cl px
# 16 -3.242836 1 C py 91 2.849010 3 Cl pz
# 35 2.362595 2 Cl s 72 2.362591 3 Cl s
# 15 -2.292803 1 C px 17 2.282839 1 C pz
#
# Vector 35 Occ=0.000000D+00 E= 1.701362D-01
# MO Center= 3.1D-01, 4.4D-01, -3.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 12.397330 2 Cl s 88 -12.399860 3 Cl s
# 15 6.585957 1 C px 17 4.351602 1 C pz
# 52 3.892619 2 Cl px 91 3.101645 3 Cl pz
# 35 -2.855965 2 Cl s 72 2.856248 3 Cl s
# 90 -2.795581 3 Cl py 53 1.676481 2 Cl py
#
# Vector 36 Occ=0.000000D+00 E= 3.310976D-01
# MO Center= -1.6D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.560953 1 C s 51 -2.751658 2 Cl s
# 88 -2.752150 3 Cl s 35 2.340570 2 Cl s
# 72 2.340692 3 Cl s 52 -1.397677 2 Cl px
# 91 1.088399 3 Cl pz 48 0.911612 2 Cl px
# 90 -0.915274 3 Cl py 34 -0.800060 2 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 3.552682D-01
# MO Center= -8.9D-02, -1.3D-01, 8.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.511044 2 Cl dxz 101 -0.395105 3 Cl dyy
# 103 0.395587 3 Cl dzz 25 -0.361216 1 C dxy
# 62 0.361364 2 Cl dxy 49 -0.303262 2 Cl py
# 50 -0.303262 2 Cl pz 86 0.303577 3 Cl py
# 87 0.303577 3 Cl pz 64 0.278836 2 Cl dyy
#
# Vector 38 Occ=0.000000D+00 E= 3.630474D-01
# MO Center= -5.3D-02, -7.5D-02, 5.2D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.423055 1 C s 14 -5.448152 1 C s
# 6 -3.408402 1 C s 51 1.924674 2 Cl s
# 88 1.922652 3 Cl s 24 -1.767111 1 C dxx
# 27 -1.761415 1 C dyy 29 -1.766020 1 C dzz
# 48 -1.563371 2 Cl px 87 1.146782 3 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.644696D-01
# MO Center= -1.1D-01, -1.6D-01, 1.2D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.908424 2 Cl s 72 -1.909357 3 Cl s
# 48 1.639888 2 Cl px 52 -1.392159 2 Cl px
# 89 -1.305776 3 Cl px 87 1.178220 3 Cl pz
# 85 1.080737 3 Cl px 91 -0.934875 3 Cl pz
# 54 -0.847693 2 Cl pz 51 -0.791274 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.677271D-01
# MO Center= -7.3D-02, -1.0D-01, 7.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.549584 3 Cl dxy 100 0.546916 3 Cl dxz
# 66 -0.451144 2 Cl dzz 62 -0.417127 2 Cl dxy
# 64 0.335269 2 Cl dyy 98 -0.251606 3 Cl dxx
# 102 0.251606 3 Cl dyz 26 0.234357 1 C dxz
# 27 0.234074 1 C dyy 16 -0.218316 1 C py
#
# Vector 41 Occ=0.000000D+00 E= 4.078675D-01
# MO Center= -2.4D-01, -3.7D-01, 2.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.819461 1 C s 51 -3.614799 2 Cl s
# 88 -3.623302 3 Cl s 10 2.424414 1 C s
# 16 -1.530466 1 C py 48 -1.155668 2 Cl px
# 15 -1.086122 1 C px 17 1.075706 1 C pz
# 86 -1.023478 3 Cl py 87 0.989408 3 Cl pz
#
# Vector 42 Occ=0.000000D+00 E= 4.084648D-01
# MO Center= -3.1D-02, -1.6D-02, 3.1D-03, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 11 1.273952 1 C px 48 1.102479 2 Cl px
# 13 0.841315 1 C pz 65 0.773144 2 Cl dyz
# 87 0.766012 3 Cl pz 85 0.759685 3 Cl px
# 99 0.670414 3 Cl dxy 51 0.448566 2 Cl s
# 86 -0.447933 3 Cl py 50 0.442752 2 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.144127D-01
# MO Center= -2.6D-01, -3.7D-01, 2.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.020560 2 Cl py 50 1.020561 2 Cl pz
# 86 1.020987 3 Cl py 87 1.020988 3 Cl pz
# 53 -0.709760 2 Cl py 54 -0.709761 2 Cl pz
# 90 -0.710102 3 Cl py 91 -0.710103 3 Cl pz
# 46 -0.435082 2 Cl py 47 -0.435083 2 Cl pz
#
# Vector 44 Occ=0.000000D+00 E= 4.281937D-01
# MO Center= -1.1D-01, -1.6D-01, 1.1D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 0.705846 2 Cl py 50 0.705847 2 Cl pz
# 86 -0.705380 3 Cl py 87 -0.705381 3 Cl pz
# 53 -0.563488 2 Cl py 54 -0.563489 2 Cl pz
# 90 0.563147 3 Cl py 91 0.563148 3 Cl pz
# 100 -0.532365 3 Cl dxz 99 -0.471990 3 Cl dxy
#
# Vector 45 Occ=0.000000D+00 E= 4.376028D-01
# MO Center= -3.6D-01, -5.2D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 -1.365114 3 Cl py 49 1.321136 2 Cl py
# 53 -1.125773 2 Cl py 89 1.042733 3 Cl px
# 48 1.037343 2 Cl px 87 1.001295 3 Cl pz
# 90 0.984430 3 Cl py 11 0.961940 1 C px
# 54 0.935289 2 Cl pz 50 -0.886801 2 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.398648D-01
# MO Center= -2.6D-01, -3.6D-01, 2.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.964964 2 Cl s 72 1.965622 3 Cl s
# 85 -1.452431 3 Cl px 14 1.235061 1 C s
# 50 1.075975 2 Cl pz 89 0.989084 3 Cl px
# 51 -0.857168 2 Cl s 88 -0.857733 3 Cl s
# 52 -0.811220 2 Cl px 48 0.781513 2 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.467494D-01
# MO Center= 3.0D-01, 4.3D-01, -3.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.937984 1 C s 6 -1.544024 1 C s
# 35 1.063974 2 Cl s 72 1.063518 3 Cl s
# 24 -0.981169 1 C dxx 27 -0.910692 1 C dyy
# 29 -0.906093 1 C dzz 48 0.807933 2 Cl px
# 87 -0.666332 3 Cl pz 86 0.659879 3 Cl py
#
# Vector 48 Occ=0.000000D+00 E= 4.674547D-01
# MO Center= 2.9D-02, 4.1D-02, -2.9D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.441621 2 Cl dxz 101 0.395785 3 Cl dyy
# 8 -0.367812 1 C py 9 -0.367812 1 C pz
# 64 0.350442 2 Cl dyy 12 0.346156 1 C py
# 13 0.346156 1 C pz 16 -0.334093 1 C py
# 17 -0.334093 1 C pz 103 -0.324594 3 Cl dzz
#
# Vector 49 Occ=0.000000D+00 E= 4.864030D-01
# MO Center= -1.9D-02, -2.7D-02, 1.9D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.954440 2 Cl s 88 -5.956491 3 Cl s
# 35 -3.430031 2 Cl s 72 3.430276 3 Cl s
# 15 2.062919 1 C px 52 1.607173 2 Cl px
# 34 1.426214 2 Cl s 71 -1.426388 3 Cl s
# 11 1.380296 1 C px 17 1.363264 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 4.874330D-01
# MO Center= -1.7D-01, -2.4D-01, 1.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 0.919871 2 Cl py 50 0.919872 2 Cl pz
# 86 -0.919867 3 Cl py 87 -0.919868 3 Cl pz
# 53 -0.591822 2 Cl py 54 -0.591823 2 Cl pz
# 90 0.591796 3 Cl py 91 0.591798 3 Cl pz
# 46 -0.418493 2 Cl py 47 -0.418494 2 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 5.308686D-01
# MO Center= 3.6D-01, 5.1D-01, -3.6D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.196208 1 C s 35 5.521109 2 Cl s
# 72 5.520147 3 Cl s 51 -5.328526 2 Cl s
# 88 -5.328069 3 Cl s 10 -3.450910 1 C s
# 34 -2.056221 2 Cl s 71 -2.055872 3 Cl s
# 52 -1.582433 2 Cl px 61 -1.494475 2 Cl dxx
#
#
# center of mass
# --------------
# x = -0.14836453 y = -0.21002500 z = 0.14790477
#
# moments of inertia (a.u.)
# ------------------
# 194.081224668267 68.386817965194 -213.107773247979
# 68.386817965194 501.616292204780 66.743413830485
# -213.107773247979 66.743413830485 383.755082457076
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.219470 2.790292 2.790292 -5.800055
# 1 0 1 0 -0.310724 3.950018 3.950018 -8.210759
# 1 0 0 1 0.218832 -2.781722 -2.781722 5.782276
#
# 2 2 0 0 -22.434702 -95.709216 -95.709216 168.983730
# 2 1 1 0 -0.922108 15.490026 15.490026 -31.902160
# 2 1 0 1 0.924466 -50.865436 -50.865436 102.655338
# 2 0 2 0 -23.519155 -21.974220 -21.974220 20.429284
# 2 0 1 1 0.692733 17.239689 17.239689 -33.786644
# 2 0 0 2 -22.745995 -49.757112 -49.757112 76.768229
#
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# charge = 0.00
# wavefunction = closed shell
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 -0.000045 -0.000097 0.000079
# 2 Cl -2.480510 0.124322 -1.162908 0.000013 0.000044 -0.000038
# 3 Cl 1.906078 -0.937086 1.735157 0.000032 0.000054 -0.000040
#
# ----------------------------------------
# | Time | 1-e(secs) | 2-e(secs) |
# ----------------------------------------
# | CPU | 0.02 | 10.32 |
# ----------------------------------------
# | WALL | 0.01 | 10.38 |
# ----------------------------------------
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 9 -958.46382939 -5.7D-07 0.00010 0.00005 0.00077 0.00140 550.5
# ok ok ok ok
#
#
# ----------------------
# Optimization converged
# ----------------------
#
#
# Step Energy Delta E Gmax Grms Xrms Xmax Walltime
# ---- ---------------- -------- -------- -------- -------- -------- --------
#@ 9 -958.46382939 -5.7D-07 0.00010 0.00005 0.00077 0.00140 550.5
# ok ok ok ok
#
#
#
# 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 0.34972340 0.49444858 -0.34801940
# 2 Cl 17.0000 -1.31262969 0.06578838 -0.61538423
# 3 Cl 17.0000 1.00865337 -0.49588476 0.91820573
#
# Atomic Mass
# -----------
#
# C 12.000000
# Cl 34.968850
#
#
# Effective nuclear repulsion energy (a.u.) 116.0176529431
#
# Nuclear Dipole moment (a.u.)
# ----------------------------
# X Y Z
# ---------------- ---------------- ----------------
# -5.8000548580 -8.2107592616 5.7822762716
#
# ==============================================================================
# internuclear distances
# ------------------------------------------------------------------------------
# center one | center two | atomic units | angstroms
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3.28326 | 1.73743
# 3 Cl | 1 C | 3.28306 | 1.73732
# ------------------------------------------------------------------------------
# number of included internuclear distances: 2
# ==============================================================================
#
#
#
# ==============================================================================
# internuclear angles
# ------------------------------------------------------------------------------
# center 1 | center 2 | center 3 | degrees
# ------------------------------------------------------------------------------
# 2 Cl | 1 C | 3 Cl | 109.54
# ------------------------------------------------------------------------------
# number of included internuclear angles: 1
# ==============================================================================
#
#
#
#
# Task times cpu: 546.7s wall: 550.4s
#
#
# NWChem Input Module
# -------------------
#
#
#
#
# NWChem Nuclear Hessian and Frequency Analysis
# ---------------------------------------------
#
#
#
# NWChem Finite-difference Hessian
# --------------------------------
#
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 546.9
# Time prior to 1st pass: 546.9
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.26 62255312
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# d= 0,ls=0.0,diis 1 -958.4638293883 -1.07D+03 9.22D-07 1.61D-09 551.1
# d= 0,ls=0.0,diis 2 -958.4638293877 6.46D-10 6.23D-07 6.39D-09 555.4
#
#
# Total DFT energy = -958.463829387676
# One electron energy = -1551.668304094118
# Coulomb energy = 538.963358498637
# Exchange-Corr. energy = -61.776536735261
# Nuclear repulsion energy = 116.017652943066
#
# Numeric. integr. density = 40.000000066469
#
# Total iterative time = 8.5s
#
#
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.270348D+00
# MO Center= 1.0D+00, -5.0D-01, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.068406 3 Cl px 74 0.598670 3 Cl py
# 76 0.288803 3 Cl px 77 0.161827 3 Cl py
# 75 -0.151329 3 Cl pz
#
# Vector 11 Occ=2.000000D+00 E=-7.270327D+00
# MO Center= -1.3D+00, 6.6D-02, -6.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.879207 2 Cl pz 37 0.865265 2 Cl py
# 41 -0.237660 2 Cl pz 40 0.233891 2 Cl py
#
# Vector 12 Occ=2.000000D+00 E=-9.403295D-01
# MO Center= -2.9D-02, -4.2D-02, 2.9D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.430846 2 Cl s 71 0.431123 3 Cl s
# 6 0.267851 1 C s 33 -0.239001 2 Cl s
# 70 -0.239153 3 Cl s 35 0.151553 2 Cl s
# 72 0.151651 3 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.652417D-01
# MO Center= -9.0D-02, -1.3D-01, 8.9D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.517130 2 Cl s 71 -0.516886 3 Cl s
# 33 -0.284909 2 Cl s 70 0.284773 3 Cl s
# 35 0.187121 2 Cl s 72 -0.187030 3 Cl s
# 32 -0.156904 2 Cl s 69 0.156828 3 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.173371D-01
# MO Center= -4.7D-02, -6.7D-02, 4.7D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.449986 1 C s 34 -0.283939 2 Cl s
# 71 -0.283989 3 Cl s 45 0.203912 2 Cl px
# 35 -0.197502 2 Cl s 72 -0.197533 3 Cl s
# 33 0.161894 2 Cl s 70 0.161921 3 Cl s
# 84 -0.153847 3 Cl pz
#
# Vector 15 Occ=2.000000D+00 E=-4.777814D-01
# MO Center= -6.9D-02, -9.7D-02, 6.8D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.302800 2 Cl px 84 0.241557 3 Cl pz
# 83 -0.218637 3 Cl py 7 -0.201502 1 C px
# 36 -0.199974 2 Cl px 75 -0.159019 3 Cl pz
#
# Vector 16 Occ=2.000000D+00 E=-4.216110D-01
# MO Center= -3.9D-02, -5.6D-02, 4.0D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.234251 2 Cl py 47 0.234249 2 Cl pz
# 83 0.234378 3 Cl py 84 0.234377 3 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.215219D-01
# MO Center= 1.4D-02, 2.0D-02, -1.4D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.311880 3 Cl px 47 -0.246223 2 Cl pz
# 46 0.216324 2 Cl py 73 -0.196546 3 Cl px
# 6 0.180027 1 C s 85 0.161800 3 Cl px
# 38 0.155106 2 Cl pz
#
# Vector 18 Occ=2.000000D+00 E=-3.613431D-01
# MO Center= -1.4D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.282446 2 Cl py 47 0.282446 2 Cl pz
# 83 -0.282338 3 Cl py 84 -0.282338 3 Cl pz
# 49 0.174457 2 Cl py 50 0.174458 2 Cl pz
# 86 -0.174393 3 Cl py 87 -0.174394 3 Cl pz
# 37 -0.172527 2 Cl py 38 -0.172527 2 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.392373D-01
# MO Center= -1.3D-01, -1.8D-01, 1.3D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.404774 3 Cl px 47 0.315226 2 Cl pz
# 46 -0.265074 2 Cl py 85 0.262822 3 Cl px
# 73 -0.247689 3 Cl px 50 0.206432 2 Cl pz
# 38 -0.192404 2 Cl pz 79 0.188860 3 Cl px
# 49 -0.178259 2 Cl py 37 0.160486 2 Cl py
#
# Vector 20 Occ=2.000000D+00 E=-2.759362D-01
# MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.420586 1 C s 6 0.292941 1 C s
# 14 0.253402 1 C s 83 -0.221425 3 Cl py
# 46 -0.199998 2 Cl py 45 -0.193291 2 Cl px
# 8 0.181521 1 C py 84 0.177580 3 Cl pz
# 12 0.159727 1 C py
#
# Vector 21 Occ=0.000000D+00 E=-1.372902D-01
# MO Center= 1.8D-01, 2.6D-01, -1.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.321476 1 C py 13 0.321477 1 C pz
# 8 0.265244 1 C py 9 0.265244 1 C pz
# 4 0.175571 1 C py 5 0.175571 1 C pz
# 46 -0.157938 2 Cl py 47 -0.157938 2 Cl pz
# 83 -0.157956 3 Cl py 84 -0.157956 3 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-2.758087D-02
# MO Center= -4.5D-02, -6.4D-02, 4.5D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.102868 1 C s 51 -1.251210 2 Cl s
# 88 -1.250897 3 Cl s 10 1.223993 1 C s
# 52 -0.552927 2 Cl px 16 -0.494070 1 C py
# 91 0.405228 3 Cl pz 48 -0.377995 2 Cl px
# 15 -0.349549 1 C px 17 0.347714 1 C pz
#
# Vector 23 Occ=0.000000D+00 E= 9.945888D-03
# MO Center= -2.7D-01, -3.8D-01, 2.7D-01, r^2= 9.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 2.004879 2 Cl s 88 -2.008193 3 Cl s
# 15 1.346064 1 C px 52 1.137948 2 Cl px
# 17 0.890132 1 C pz 91 0.886970 3 Cl pz
# 90 -0.744340 3 Cl py 53 0.385579 2 Cl py
# 89 0.340653 3 Cl px 16 -0.326538 1 C py
#
# Vector 24 Occ=0.000000D+00 E= 1.224560D-02
# MO Center= -3.2D-01, -4.5D-01, 3.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.766071 1 C s 10 -1.782905 1 C s
# 51 -1.494861 2 Cl s 88 -1.492274 3 Cl s
# 52 -1.001310 2 Cl px 91 0.758845 3 Cl pz
# 16 -0.719195 1 C py 90 -0.586082 3 Cl py
# 15 -0.509595 1 C px 17 0.505828 1 C pz
#
# Vector 25 Occ=0.000000D+00 E= 5.439727D-02
# MO Center= -8.4D-02, -1.2D-01, 8.4D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.493308 2 Cl py 54 0.493308 2 Cl pz
# 90 0.493455 3 Cl py 91 0.493456 3 Cl pz
# 49 -0.247695 2 Cl py 50 -0.247695 2 Cl pz
# 86 -0.247728 3 Cl py 87 -0.247729 3 Cl pz
# 52 -0.206548 2 Cl px 89 -0.206609 3 Cl px
#
# Vector 26 Occ=0.000000D+00 E= 5.777441D-02
# MO Center= 2.4D-01, 3.4D-01, -2.3D-01, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 1.809011 1 C s 51 -1.210747 2 Cl s
# 88 -1.207903 3 Cl s 16 -0.677588 1 C py
# 90 -0.564717 3 Cl py 53 -0.528967 2 Cl py
# 15 -0.480677 1 C px 17 0.476329 1 C pz
# 52 -0.461795 2 Cl px 91 0.432639 3 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 5.987887D-02
# MO Center= 2.8D-01, 4.1D-01, -2.9D-01, r^2= 1.0D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 0.812461 3 Cl px 52 0.689142 2 Cl px
# 48 -0.661576 2 Cl px 11 -0.620649 1 C px
# 88 -0.590277 3 Cl s 51 0.585048 2 Cl s
# 15 0.569911 1 C px 54 0.558678 2 Cl pz
# 35 -0.503921 2 Cl s 72 0.504843 3 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.573695D-02
# MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.234655 1 C s 51 -5.041999 2 Cl s
# 88 -5.042330 3 Cl s 16 -2.887216 1 C py
# 15 -2.041486 1 C px 17 2.032446 1 C pz
# 89 0.909074 3 Cl px 10 -0.793245 1 C s
# 54 -0.653643 2 Cl pz 52 -0.593617 2 Cl px
#
# Vector 29 Occ=0.000000D+00 E= 8.777800D-02
# MO Center= -1.5D-01, -2.2D-01, 1.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.938513 2 Cl py 54 0.938514 2 Cl pz
# 90 -0.938443 3 Cl py 91 -0.938444 3 Cl pz
# 52 -0.392954 2 Cl px 89 0.392925 3 Cl px
# 49 -0.316866 2 Cl py 50 -0.316866 2 Cl pz
# 86 0.316815 3 Cl py 87 0.316815 3 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.297510D-02
# MO Center= 1.6D-02, 2.4D-02, -1.7D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 0.855068 1 C px 52 -0.824690 2 Cl px
# 51 0.739123 2 Cl s 88 -0.741333 3 Cl s
# 90 0.709336 3 Cl py 91 -0.690038 3 Cl pz
# 17 0.565764 1 C pz 48 0.549155 2 Cl px
# 53 -0.520815 2 Cl py 86 -0.474293 3 Cl py
#
# Vector 31 Occ=0.000000D+00 E= 1.029201D-01
# MO Center= 2.2D-01, 3.2D-01, -2.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 89 1.153346 3 Cl px 52 -0.875273 2 Cl px
# 16 -0.814451 1 C py 54 -0.808299 2 Cl pz
# 35 0.642470 2 Cl s 72 0.642692 3 Cl s
# 48 0.603150 2 Cl px 85 -0.598693 3 Cl px
# 15 -0.576591 1 C px 17 0.573034 1 C pz
#
# Vector 32 Occ=0.000000D+00 E= 1.058577D-01
# MO Center= 3.4D-01, 4.8D-01, -3.4D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.728585 1 C py 17 1.728589 1 C pz
# 53 -1.008162 2 Cl py 54 -1.008163 2 Cl pz
# 90 -1.008235 3 Cl py 91 -1.008234 3 Cl pz
# 15 -0.723757 1 C px 52 0.422116 2 Cl px
# 89 0.422147 3 Cl px 12 -0.269863 1 C py
#
# Vector 33 Occ=0.000000D+00 E= 1.221227D-01
# MO Center= -2.3D-01, -3.3D-01, 2.3D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.301541 1 C px 89 -2.023790 3 Cl px
# 54 -1.588570 2 Cl pz 17 1.520348 1 C pz
# 53 1.370285 2 Cl py 90 -0.754336 3 Cl py
# 16 -0.556697 1 C py 52 -0.521344 2 Cl px
# 11 -0.376857 1 C px 35 0.371758 2 Cl s
#
# Vector 34 Occ=0.000000D+00 E= 1.434180D-01
# MO Center= -6.0D-02, -8.5D-02, 6.0D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.578124 1 C s 51 -11.181907 2 Cl s
# 88 -11.182811 3 Cl s 52 -3.762283 2 Cl px
# 16 -3.242836 1 C py 91 2.849012 3 Cl pz
# 35 2.362612 2 Cl s 72 2.362609 3 Cl s
# 15 -2.292818 1 C px 17 2.282833 1 C pz
#
# Vector 35 Occ=0.000000D+00 E= 1.701365D-01
# MO Center= 3.1D-01, 4.4D-01, -3.1D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 12.397321 2 Cl s 88 -12.399871 3 Cl s
# 15 6.585948 1 C px 17 4.351598 1 C pz
# 52 3.892620 2 Cl px 91 3.101653 3 Cl pz
# 35 -2.855971 2 Cl s 72 2.856266 3 Cl s
# 90 -2.795584 3 Cl py 53 1.676475 2 Cl py
#
# Vector 36 Occ=0.000000D+00 E= 3.310992D-01
# MO Center= -1.6D-01, -2.3D-01, 1.6D-01, r^2= 5.2D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.560969 1 C s 51 -2.751661 2 Cl s
# 88 -2.752137 3 Cl s 35 2.340584 2 Cl s
# 72 2.340705 3 Cl s 52 -1.397684 2 Cl px
# 91 1.088402 3 Cl pz 48 0.911636 2 Cl px
# 90 -0.915272 3 Cl py 34 -0.800062 2 Cl s
#
# Vector 37 Occ=0.000000D+00 E= 3.552698D-01
# MO Center= -8.9D-02, -1.3D-01, 8.9D-02, r^2= 3.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.511048 2 Cl dxz 101 -0.395103 3 Cl dyy
# 103 0.395584 3 Cl dzz 25 -0.361214 1 C dxy
# 62 0.361366 2 Cl dxy 49 -0.303269 2 Cl py
# 50 -0.303269 2 Cl pz 86 0.303574 3 Cl py
# 87 0.303574 3 Cl pz 64 0.278839 2 Cl dyy
#
# Vector 38 Occ=0.000000D+00 E= 3.630484D-01
# MO Center= -5.3D-02, -7.5D-02, 5.2D-02, r^2= 7.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.423061 1 C s 14 -5.448005 1 C s
# 6 -3.408408 1 C s 51 1.924536 2 Cl s
# 88 1.922617 3 Cl s 24 -1.767122 1 C dxx
# 27 -1.761416 1 C dyy 29 -1.766020 1 C dzz
# 48 -1.563280 2 Cl px 87 1.146843 3 Cl pz
#
# Vector 39 Occ=0.000000D+00 E= 3.644707D-01
# MO Center= -1.1D-01, -1.6D-01, 1.2D-01, r^2= 9.0D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.908479 2 Cl s 72 -1.909256 3 Cl s
# 48 1.639987 2 Cl px 52 -1.392207 2 Cl px
# 89 -1.305729 3 Cl px 87 1.178163 3 Cl pz
# 85 1.080693 3 Cl px 91 -0.934823 3 Cl pz
# 54 -0.847715 2 Cl pz 51 -0.791347 2 Cl s
#
# Vector 40 Occ=0.000000D+00 E= 3.677289D-01
# MO Center= -7.3D-02, -1.0D-01, 7.4D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.549579 3 Cl dxy 100 0.546913 3 Cl dxz
# 66 -0.451150 2 Cl dzz 62 -0.417129 2 Cl dxy
# 64 0.335275 2 Cl dyy 98 -0.251604 3 Cl dxx
# 102 0.251604 3 Cl dyz 26 0.234355 1 C dxz
# 27 0.234072 1 C dyy 16 -0.218321 1 C py
#
# Vector 41 Occ=0.000000D+00 E= 4.078685D-01
# MO Center= -2.4D-01, -3.7D-01, 2.7D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.819546 1 C s 51 -3.615000 2 Cl s
# 88 -3.623187 3 Cl s 10 2.424351 1 C s
# 16 -1.530521 1 C py 48 -1.156172 2 Cl px
# 15 -1.085963 1 C px 17 1.075828 1 C pz
# 86 -1.023261 3 Cl py 87 0.989037 3 Cl pz
#
# Vector 42 Occ=0.000000D+00 E= 4.084659D-01
# MO Center= -3.0D-02, -1.6D-02, 3.6D-03, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 11 1.273947 1 C px 48 1.101927 2 Cl px
# 13 0.841330 1 C pz 65 0.772848 2 Cl dyz
# 87 0.766474 3 Cl pz 85 0.759630 3 Cl px
# 99 0.670589 3 Cl dxy 51 0.446892 2 Cl s
# 86 -0.448418 3 Cl py 50 0.442884 2 Cl pz
#
# Vector 43 Occ=0.000000D+00 E= 4.144136D-01
# MO Center= -2.6D-01, -3.7D-01, 2.6D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.020570 2 Cl py 50 1.020571 2 Cl pz
# 86 1.020980 3 Cl py 87 1.020981 3 Cl pz
# 53 -0.709766 2 Cl py 54 -0.709767 2 Cl pz
# 90 -0.710095 3 Cl py 91 -0.710096 3 Cl pz
# 46 -0.435087 2 Cl py 47 -0.435087 2 Cl pz
#
# Vector 44 Occ=0.000000D+00 E= 4.281949D-01
# MO Center= -1.1D-01, -1.6D-01, 1.1D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 0.705840 2 Cl py 50 0.705841 2 Cl pz
# 86 -0.705392 3 Cl py 87 -0.705393 3 Cl pz
# 53 -0.563483 2 Cl py 54 -0.563484 2 Cl pz
# 90 0.563155 3 Cl py 91 0.563156 3 Cl pz
# 100 -0.532366 3 Cl dxz 99 -0.471994 3 Cl dxy
#
# Vector 45 Occ=0.000000D+00 E= 4.376037D-01
# MO Center= -3.6D-01, -5.2D-01, 3.7D-01, r^2= 7.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 -1.365090 3 Cl py 49 1.321223 2 Cl py
# 53 -1.125814 2 Cl py 89 1.042620 3 Cl px
# 48 1.037244 2 Cl px 87 1.001340 3 Cl pz
# 90 0.984442 3 Cl py 11 0.961909 1 C px
# 54 0.935368 2 Cl pz 50 -0.886930 2 Cl pz
#
# Vector 46 Occ=0.000000D+00 E= 4.398663D-01
# MO Center= -2.6D-01, -3.6D-01, 2.5D-01, r^2= 6.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.964874 2 Cl s 72 1.965487 3 Cl s
# 85 -1.452536 3 Cl px 14 1.234921 1 C s
# 50 1.075873 2 Cl pz 89 0.989191 3 Cl px
# 51 -0.857094 2 Cl s 88 -0.857613 3 Cl s
# 52 -0.811219 2 Cl px 48 0.781574 2 Cl px
#
# Vector 47 Occ=0.000000D+00 E= 4.467511D-01
# MO Center= 3.0D-01, 4.3D-01, -3.0D-01, r^2= 5.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 2.938008 1 C s 6 -1.544043 1 C s
# 35 1.064079 2 Cl s 72 1.063622 3 Cl s
# 24 -0.981184 1 C dxx 27 -0.910707 1 C dyy
# 29 -0.906103 1 C dzz 48 0.807977 2 Cl px
# 87 -0.666347 3 Cl pz 86 0.659862 3 Cl py
#
# Vector 48 Occ=0.000000D+00 E= 4.674568D-01
# MO Center= 2.9D-02, 4.0D-02, -2.9D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.441623 2 Cl dxz 101 0.395790 3 Cl dyy
# 8 -0.367810 1 C py 9 -0.367810 1 C pz
# 64 0.350439 2 Cl dyy 12 0.346146 1 C py
# 13 0.346147 1 C pz 16 -0.334085 1 C py
# 17 -0.334086 1 C pz 103 -0.324599 3 Cl dzz
#
# Vector 49 Occ=0.000000D+00 E= 4.864037D-01
# MO Center= -1.9D-02, -2.7D-02, 1.9D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.954481 2 Cl s 88 -5.956486 3 Cl s
# 35 -3.430072 2 Cl s 72 3.430299 3 Cl s
# 15 2.062933 1 C px 52 1.607185 2 Cl px
# 34 1.426227 2 Cl s 71 -1.426395 3 Cl s
# 11 1.380282 1 C px 17 1.363261 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 4.874338D-01
# MO Center= -1.7D-01, -2.4D-01, 1.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 0.919865 2 Cl py 50 0.919867 2 Cl pz
# 86 -0.919867 3 Cl py 87 -0.919867 3 Cl pz
# 53 -0.591817 2 Cl py 54 -0.591818 2 Cl pz
# 90 0.591796 3 Cl py 91 0.591798 3 Cl pz
# 46 -0.418491 2 Cl py 47 -0.418491 2 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 5.308698D-01
# MO Center= 3.6D-01, 5.1D-01, -3.6D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 9.196275 1 C s 35 5.521201 2 Cl s
# 72 5.520198 3 Cl s 51 -5.328582 2 Cl s
# 88 -5.328087 3 Cl s 10 -3.451003 1 C s
# 34 -2.056251 2 Cl s 71 -2.055887 3 Cl s
# 52 -1.582453 2 Cl px 61 -1.494491 2 Cl dxx
#
#
# center of mass
# --------------
# x = -0.14836453 y = -0.21002500 z = 0.14790477
#
# moments of inertia (a.u.)
# ------------------
# 194.081224668267 68.386817965194 -213.107773247979
# 68.386817965194 501.616292204780 66.743413830485
# -213.107773247979 66.743413830485 383.755082457076
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.219452 2.790301 2.790301 -5.800055
# 1 0 1 0 -0.310709 3.950025 3.950025 -8.210759
# 1 0 0 1 0.218824 -2.781726 -2.781726 5.782276
#
# 2 2 0 0 -22.434924 -95.709327 -95.709327 168.983730
# 2 1 1 0 -0.922052 15.490054 15.490054 -31.902160
# 2 1 0 1 0.924331 -50.865503 -50.865503 102.655338
# 2 0 2 0 -23.519214 -21.974249 -21.974249 20.429284
# 2 0 1 1 0.692781 17.239713 17.239713 -33.786644
# 2 0 0 2 -22.746135 -49.757182 -49.757182 76.768229
#
#
# Saving state for dft with suffix hess
# /home/bylaska/SNWC/tntjob_58031/dft-b3lyp-C1Cl2-58031.movecs
#
#
# initial hessian
#
# zero matrix
#
#
# atom: 1 xyz: 1(+) wall time: 559.3 date: Wed Aug 3 12:04:10 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 555.6
# Time prior to 1st pass: 555.6
#
#
# Total DFT energy = -958.463821479016
# One electron energy = -1551.562651055579
# Coulomb energy = 538.911115706007
# Exchange-Corr. energy = -61.775467355189
# Nuclear repulsion energy = 115.963181225745
#
# Numeric. integr. density = 40.000000156201
#
# Total iterative time = 21.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.670881 0.934372 -0.657661 0.001639 0.000216 0.000463
# 2 Cl -2.480510 0.124322 -1.162908 0.000000 0.000000 0.000000
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 1(-) wall time: 591.5 date: Wed Aug 3 12:04:43 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 587.6
# Time prior to 1st pass: 587.6
#
#
# Total DFT energy = -958.463820397863
# One electron energy = -1551.774546039806
# Coulomb energy = 539.015880956558
# Exchange-Corr. energy = -61.777619411332
# Nuclear repulsion energy = 116.072464096717
#
# Numeric. integr. density = 40.000000031762
#
# Total iterative time = 22.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.650881 0.934372 -0.657661 -0.001770 -0.000424 -0.000313
# 2 Cl -2.480510 0.124322 -1.162908 0.000000 0.000000 0.000000
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(+) wall time: 624.3 date: Wed Aug 3 12:05:15 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 620.2
# Time prior to 1st pass: 620.2
#
#
# Total DFT energy = -958.463825531243
# One electron energy = -1551.518188597572
# Coulomb energy = 538.889130009555
# Exchange-Corr. energy = -61.775009665010
# Nuclear repulsion energy = 115.940242721783
#
# Numeric. integr. density = 40.000000104253
#
# Total iterative time = 21.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.944372 -0.657661 0.000271 0.000871 -0.000744
# 2 Cl -2.480510 0.124322 -1.162908 0.000000 0.000000 0.000000
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 2(-) wall time: 656.2 date: Wed Aug 3 12:05:47 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 651.9
# Time prior to 1st pass: 651.9
#
#
# Total DFT energy = -958.463823655107
# One electron energy = -1551.817924606531
# Coulomb energy = 539.037338366924
# Exchange-Corr. energy = -61.778057755854
# Nuclear repulsion energy = 116.094820340353
#
# Numeric. integr. density = 40.000000048854
#
# Total iterative time = 21.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.924372 -0.657661 -0.000358 -0.001062 0.000911
# 2 Cl -2.480510 0.124322 -1.162908 0.000000 0.000000 0.000000
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(+) wall time: 688.3 date: Wed Aug 3 12:06:19 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 683.8
# Time prior to 1st pass: 683.8
#
#
# Total DFT energy = -958.463823663591
# One electron energy = -1551.773712928998
# Coulomb energy = 539.015483247006
# Exchange-Corr. energy = -61.777610216121
# Nuclear repulsion energy = 116.072016234522
#
# Numeric. integr. density = 40.000000027925
#
# Total iterative time = 21.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.647661 0.000355 -0.000926 0.001081
# 2 Cl -2.480510 0.124322 -1.162908 0.000000 0.000000 0.000000
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 1 xyz: 3(-) wall time: 720.3 date: Wed Aug 3 12:06:51 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 715.6
# Time prior to 1st pass: 715.6
#
#
# Total DFT energy = -958.463825265616
# One electron energy = -1551.562669076188
# Coulomb energy = 538.911113745912
# Exchange-Corr. energy = -61.775462975804
# Nuclear repulsion energy = 115.963193040464
#
# Numeric. integr. density = 40.000000126714
#
# Total iterative time = 21.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.667661 -0.000433 0.000718 -0.000914
# 2 Cl -2.480510 0.124322 -1.162908 0.000000 0.000000 0.000000
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(+) wall time: 752.2 date: Wed Aug 3 12:07:23 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 747.3
# Time prior to 1st pass: 747.3
#
#
# Total DFT energy = -958.463820999916
# One electron energy = -1552.009647914237
# Coulomb energy = 539.133684297286
# Exchange-Corr. energy = -61.778551823779
# Nuclear repulsion energy = 116.190694440815
#
# Numeric. integr. density = 40.000000009233
#
# Total iterative time = 21.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 -0.001431 -0.000533 -0.000065
# 2 Cl -2.470510 0.124322 -1.162908 0.001680 0.000355 0.000348
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 1(-) wall time: 786.3 date: Wed Aug 3 12:07:57 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 781.2
# Time prior to 1st pass: 781.2
#
#
# Total DFT energy = -958.463821544644
# One electron energy = -1551.328260524724
# Coulomb energy = 538.793673031481
# Exchange-Corr. energy = -61.774537333697
# Nuclear repulsion energy = 115.845303282296
#
# Numeric. integr. density = 40.000000421128
#
# Total iterative time = 21.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 0.001298 0.000328 0.000211
# 2 Cl -2.490510 0.124322 -1.162908 -0.001610 -0.000256 -0.000414
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(+) wall time: 820.5 date: Wed Aug 3 12:08:32 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 815.2
# Time prior to 1st pass: 815.2
#
#
# Total DFT energy = -958.463827993046
# One electron energy = -1551.672595685528
# Coulomb energy = 538.964740113284
# Exchange-Corr. energy = -61.776889402809
# Nuclear repulsion energy = 116.020916982007
#
# Numeric. integr. density = 40.000000351173
#
# Total iterative time = 17.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 -0.000529 -0.000411 0.000182
# 2 Cl -2.480510 0.134322 -1.162908 0.000315 0.000268 -0.000132
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 2(-) wall time: 849.8 date: Wed Aug 3 12:09:01 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 844.4
# Time prior to 1st pass: 844.4
#
#
# Total DFT energy = -958.463828697817
# One electron energy = -1551.663208399829
# Coulomb energy = 538.961568627753
# Exchange-Corr. energy = -61.776176968391
# Nuclear repulsion energy = 116.013988042650
#
# Numeric. integr. density = 40.000000075370
#
# Total iterative time = 18.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 0.000436 0.000220 -0.000026
# 2 Cl -2.480510 0.114322 -1.162908 -0.000289 -0.000182 0.000054
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(+) wall time: 881.0 date: Wed Aug 3 12:09:32 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 875.2
# Time prior to 1st pass: 875.2
#
#
# Total DFT energy = -958.463828530309
# One electron energy = -1551.804840842589
# Coulomb energy = 539.031603783992
# Exchange-Corr. energy = -61.776940990744
# Nuclear repulsion energy = 116.086349519031
#
# Numeric. integr. density = 40.000000097495
#
# Total iterative time = 17.0s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 -0.000124 0.000021 -0.000082
# 2 Cl -2.480510 0.124322 -1.152908 0.000393 -0.000047 0.000216
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 2 xyz: 3(-) wall time: 910.7 date: Wed Aug 3 12:10:02 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 904.8
# Time prior to 1st pass: 904.8
#
#
# Total DFT energy = -958.463827706576
# One electron energy = -1551.531166996793
# Coulomb energy = 538.894797967169
# Exchange-Corr. energy = -61.776124073846
# Nuclear repulsion energy = 115.948665396894
#
# Numeric. integr. density = 40.000000072348
#
# Total iterative time = 17.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 0.000034 -0.000214 0.000238
# 2 Cl -2.480510 0.124322 -1.172908 -0.000368 0.000133 -0.000294
# 3 Cl 1.906078 -0.937086 1.735157 0.000000 0.000000 0.000000
#
# atom: 3 xyz: 1(+) wall time: 940.6 date: Wed Aug 3 12:10:32 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 934.5
# Time prior to 1st pass: 934.5
#
#
# Total DFT energy = -958.463826091643
# One electron energy = -1551.433319383039
# Coulomb energy = 538.845468321341
# Exchange-Corr. energy = -61.775586177731
# Nuclear repulsion energy = 115.899611147787
#
# Numeric. integr. density = 40.000000370071
#
# Total iterative time = 21.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 -0.000392 0.000013 -0.000174
# 2 Cl -2.480510 0.124322 -1.162908 -0.000263 0.000226 -0.000336
# 3 Cl 1.916078 -0.937086 1.735157 0.000655 -0.000238 0.000510
#
# atom: 3 xyz: 1(-) wall time: 974.5 date: Wed Aug 3 12:11:06 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 968.2
# Time prior to 1st pass: 968.2
#
#
# Total DFT energy = -958.463826601412
# One electron energy = -1551.903323238869
# Coulomb energy = 539.081261259701
# Exchange-Corr. energy = -61.777484057578
# Nuclear repulsion energy = 116.135719435334
#
# Numeric. integr. density = 40.000000043193
#
# Total iterative time = 21.1s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 0.000299 -0.000208 0.000332
# 2 Cl -2.480510 0.124322 -1.162908 0.000293 -0.000140 0.000263
# 3 Cl 1.896078 -0.937086 1.735157 -0.000592 0.000348 -0.000595
#
# atom: 3 xyz: 2(+) wall time: 1008.5 date: Wed Aug 3 12:11:40 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1002.0
# Time prior to 1st pass: 1002.0
#
#
# Total DFT energy = -958.463826091259
# One electron energy = -1551.812667840596
# Coulomb energy = 539.035103087493
# Exchange-Corr. energy = -61.777652342516
# Nuclear repulsion energy = 116.091391004359
#
# Numeric. integr. density = 40.000000137559
#
# Total iterative time = 21.2s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 0.000127 -0.000757 0.000808
# 2 Cl -2.480510 0.124322 -1.162908 0.000136 0.000129 -0.000071
# 3 Cl 1.906078 -0.927086 1.735157 -0.000263 0.000628 -0.000737
#
# atom: 3 xyz: 2(-) wall time: 1042.6 date: Wed Aug 3 12:12:14 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1035.8
# Time prior to 1st pass: 1035.8
#
#
# Total DFT energy = -958.463827067188
# One electron energy = -1551.523565091665
# Coulomb energy = 538.891415560788
# Exchange-Corr. energy = -61.775419861457
# Nuclear repulsion energy = 115.943742325147
#
# Numeric. integr. density = 40.000000096975
#
# Total iterative time = 21.3s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 -0.000214 0.000561 -0.000641
# 2 Cl -2.480510 0.124322 -1.162908 -0.000111 -0.000041 -0.000008
# 3 Cl 1.906078 -0.947086 1.735157 0.000325 -0.000519 0.000649
#
# atom: 3 xyz: 3(+) wall time: 1077.0 date: Wed Aug 3 12:12:48 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1069.9
# Time prior to 1st pass: 1069.9
#
#
# Total DFT energy = -958.463825200352
# One electron energy = -1551.425533411373
# Coulomb energy = 538.842264215992
# Exchange-Corr. energy = -61.775029217331
# Nuclear repulsion energy = 115.894473212359
#
# Numeric. integr. density = 40.000000136627
#
# Total iterative time = 20.6s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 -0.000352 0.000595 -0.000752
# 2 Cl -2.480510 0.124322 -1.162908 -0.000228 0.000037 -0.000130
# 3 Cl 1.906078 -0.937086 1.745157 0.000580 -0.000632 0.000882
#
# atom: 3 xyz: 3(-) wall time: 1109.8 date: Wed Aug 3 12:13:21 2016
#
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
# Caching 1-el integrals
# Time after variat. SCF: 1102.6
# Time prior to 1st pass: 1102.6
#
#
# Total DFT energy = -958.463824411512
# One electron energy = -1551.911322047111
# Coulomb energy = 539.084566136582
# Exchange-Corr. energy = -61.778049029539
# Nuclear repulsion energy = 116.140980528555
#
# Numeric. integr. density = 40.000000077593
#
# Total iterative time = 19.7s
#
#
#
#
# DFT ENERGY GRADIENTS
#
# atom coordinates gradient
# x y z x y z
# 1 C 0.660881 0.934372 -0.657661 0.000271 -0.000804 0.000920
# 2 Cl -2.480510 0.124322 -1.162908 0.000255 0.000051 0.000054
# 3 Cl 1.906078 -0.937086 1.725157 -0.000526 0.000754 -0.000974
#
#
# finite difference hessian delta = 1.0000000000000000E-002
#
# 1 2 3 4 5 6 7 8
# 1 0.1705 0.0317 0.0391 -0.1365 -0.0483 -0.0079 -0.0345 0.0170
# 2 0.0317 0.0966 -0.0825 -0.0431 -0.0315 0.0118 0.0111 -0.0659
# 3 0.0391 -0.0825 0.0998 -0.0138 0.0104 -0.0160 -0.0253 0.0725
# 4 -0.1365 -0.0431 -0.0138 0.1645 0.0304 0.0381 -0.0278 0.0124
# 5 -0.0483 -0.0315 0.0104 0.0304 0.0225 -0.0091 0.0183 0.0085
# 6 -0.0079 0.0118 -0.0160 0.0381 -0.0091 0.0255 -0.0300 -0.0031
# 7 -0.0345 0.0111 -0.0253 -0.0278 0.0183 -0.0300 0.0623 -0.0293
# 8 0.0170 -0.0659 0.0725 0.0124 0.0085 -0.0031 -0.0293 0.0574
# 9 -0.0311 0.0700 -0.0836 -0.0242 -0.0007 -0.0092 0.0553 -0.0693
#
# 9
# 1 -0.0311
# 2 0.0700
# 3 -0.0836
# 4 -0.0242
# 5 -0.0007
# 6 -0.0092
# 7 0.0553
# 8 -0.0693
# 9 0.0928
#
#
# finite difference derivative dipole; delta = 1.0000000000000000E-002
#
#
#
# X vector of derivative dipole (au) [debye/angstrom]
# d_dipole_x/ = 1.3944 [ 6.6974]
# d_dipole_x/ = -0.0827 [ -0.3974]
# d_dipole_x/ = 0.7659 [ 3.6788]
# d_dipole_x/ = -1.1442 [ -5.4960]
# d_dipole_x/ = -0.3676 [ -1.7656]
# d_dipole_x/ = -0.1702 [ -0.8177]
# d_dipole_x/ = -0.2415 [ -1.1600]
# d_dipole_x/ = 0.4509 [ 2.1660]
# d_dipole_x/ = -0.6018 [ -2.8907]
#
# Y vector of derivative dipole (au) [debye/angstrom]
# d_dipole_y/ = -0.0910 [ -0.4369]
# d_dipole_y/ = 0.2112 [ 1.0146]
# d_dipole_y/ = -0.4866 [ -2.3373]
# d_dipole_y/ = -0.0742 [ -0.3565]
# d_dipole_y/ = 0.0548 [ 0.2632]
# d_dipole_y/ = 0.0413 [ 0.1984]
# d_dipole_y/ = 0.1665 [ 0.7996]
# d_dipole_y/ = -0.2621 [ -1.2590]
# d_dipole_y/ = 0.4463 [ 2.1434]
#
# Z vector of derivative dipole (au) [debye/angstrom]
# d_dipole_z/ = 0.7710 [ 3.7031]
# d_dipole_z/ = -0.4792 [ -2.3016]
# d_dipole_z/ = 0.5774 [ 2.7733]
# d_dipole_z/ = -0.4529 [ -2.1754]
# d_dipole_z/ = -0.0989 [ -0.4752]
# d_dipole_z/ = -0.0034 [ -0.0162]
# d_dipole_z/ = -0.3161 [ -1.5182]
# d_dipole_z/ = 0.5655 [ 2.7164]
# d_dipole_z/ = -0.5835 [ -2.8024]
#
#
# triangle hessian written to /home/bylaska/SNWC/tntjob_58031/dft-b3lyp-C1Cl2-58031.hess
# derivative dipole written to /home/bylaska/SNWC/tntjob_58031/dft-b3lyp-C1Cl2-58031.fd_ddipole
#
# Deleting state for dft with suffix hess
# /home/bylaska/SNWC/tntjob_58031/dft-b3lyp-C1Cl2-58031.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 6.6088139D-01 9.3437233D-01 -6.5766130D-01 1.2000000D+01
# Cl 2 -2.4805104D+00 1.2432201D-01 -1.1629076D+00 3.4968850D+01
# Cl 3 1.9060785D+00 -9.3708632D-01 1.7351572D+00 3.4968850D+01
# --------------------------------------------------------------------------
#
#
#
#
# ----------------------------------------------------
# MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
# ----------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9
# ----- ----- ----- ----- -----
# 1 1.42044D+01
# 2 2.64116D+00 8.05236D+00
# 3 3.26003D+00 -6.87377D+00 8.31328D+00
# 4 -6.66212D+00 -2.10205D+00 -6.73218D-01 4.70375D+00
# 5 -2.35615D+00 -1.54012D+00 5.08645D-01 8.68633D-01 6.43710D-01
# 6 -3.84484D-01 5.74411D-01 -7.81076D-01 1.08900D+00 -2.61151D-01 7.29839D-01
# 7 -1.68493D+00 5.39501D-01 -1.23439D+00 -7.95413D-01 5.22259D-01 -8.57709D-01 1.78245D+00
# 8 8.30536D-01 -3.21639D+00 3.53687D+00 3.53395D-01 2.44104D-01 -9.00182D-02 -8.39111D-01 1.64006D+00
# 9 -1.51906D+00 3.41551D+00 -4.08072D+00 -6.91027D-01 -2.00173D-02 -2.62857D-01 1.58085D+00 -1.98134D+00 2.65334D+00
#
#
#
# -------------------------------------------------
# NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
# -------------------------------------------------
# (Frequencies expressed in cm-1)
#
# 1 2 3 4 5 6
#
# Frequency -23.54 -11.60 -4.64 8.74 22.07 53.85
#
# 1 0.03366 -0.11006 -0.00257 -0.01692 0.03224 0.08143
# 2 -0.11988 -0.02584 0.02484 -0.02211 0.00948 -0.16999
# 3 -0.01889 0.01594 0.09857 -0.01948 0.10673 -0.15558
# 4 0.03475 -0.11350 0.02180 -0.02492 0.02328 -0.00964
# 5 -0.10859 -0.02639 -0.04743 -0.06424 0.07101 0.05356
# 6 -0.04585 0.03976 0.06172 0.09696 0.06387 0.05374
# 7 -0.00967 -0.09093 0.00897 0.09751 0.00536 -0.00968
# 8 -0.08344 -0.02565 0.06139 -0.00666 -0.11907 0.02076
# 9 0.03156 0.00613 0.12110 -0.06707 0.02079 0.04153
#
# 7 8 9
#
# Frequency 329.30 703.43 723.14
#
# 1 -0.04162 0.13441 -0.20573
# 2 -0.05887 0.17724 0.05762
# 3 0.04173 -0.12107 -0.14364
# 4 -0.08567 -0.05435 0.04983
# 5 0.03313 -0.02404 0.01215
# 6 -0.06831 0.00098 0.00822
# 7 0.10011 0.00800 0.02091
# 8 -0.01231 -0.03694 -0.03224
# 9 0.05422 0.04032 0.04096
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -23.535 || -0.019 0.023 0.025
# 2 -11.599 || 0.002 -0.001 0.006
# 3 -4.642 || 0.021 -0.023 -0.005
# 4 8.737 || 0.061 -0.016 0.039
# 5 22.068 || -0.025 -0.032 -0.082
# 6 53.848 || -0.109 0.239 0.211
# 7 329.299 || 0.067 0.098 -0.069
# 8 703.430 || 0.519 0.557 -0.342
# 9 723.145 || -2.444 0.616 -1.641
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -23.535 || 0.000064 0.001 0.062 0.013
# 2 -11.599 || 0.000002 0.000 0.002 0.000
# 3 -4.642 || 0.000043 0.001 0.042 0.009
# 4 8.737 || 0.000240 0.006 0.234 0.050
# 5 22.068 || 0.000361 0.008 0.352 0.076
# 6 53.848 || 0.004911 0.113 4.788 1.031
# 7 329.299 || 0.000817 0.019 0.796 0.171
# 8 703.430 || 0.030165 0.696 29.406 6.333
# 9 723.145 || 0.392061 9.045 382.200 82.315
# ----------------------------------------------------------------------------
#
#
#
#
#
# Vibrational analysis via the FX method
# --- with translations and rotations projected out ---
# --- via the Eckart algorithm ---
# Projected Nuclear Hessian trans-rot subspace norm:1.8289D-33
# (should be close to zero!)
#
# --------------------------------------------------------
# MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
# --------------------------------------------------------
#
#
# 1 2 3 4 5 6 7 8 9
# ----- ----- ----- ----- -----
# 1 1.42116D+01
# 2 2.67372D+00 8.02401D+00
# 3 3.27664D+00 -6.90452D+00 8.27643D+00
# 4 -6.65142D+00 -2.10350D+00 -6.81441D-01 4.69621D+00
# 5 -2.38696D+00 -1.49354D+00 4.94124D-01 8.75794D-01 6.32996D-01
# 6 -3.97987D-01 6.12805D-01 -7.79441D-01 1.09050D+00 -2.66302D-01 7.22893D-01
# 7 -1.67372D+00 5.37233D-01 -1.23802D+00 -7.99799D-01 5.22487D-01 -8.57361D-01 1.78026D+00
# 8 8.20687D-01 -3.20693D+00 3.55055D+00 3.56439D-01 2.41921D-01 -9.26799D-02 -8.37198D-01 1.63670D+00
# 9 -1.52147D+00 3.43187D+00 -4.06890D+00 -6.91314D-01 -2.31560D-02 -2.66296D-01 1.58259D+00 -1.98723D+00 2.64986D+00
#
# center of mass
# --------------
# x = -0.14836453 y = -0.21002500 z = 0.14790477
#
# moments of inertia (a.u.)
# ------------------
# 194.081224668267 68.386817965194 -213.107773247979
# 68.386817965194 501.616292204780 66.743413830485
# -213.107773247979 66.743413830485 383.755082457076
#
# Rotational Constants
# --------------------
# A= 1.638431 cm-1 ( 2.357284 K)
# B= 0.119686 cm-1 ( 0.172198 K)
# C= 0.111538 cm-1 ( 0.160475 K)
#
#
# Temperature = 298.15K
# frequency scaling parameter = 1.0000
#
# Zero-Point correction to Energy = 2.509 kcal/mol ( 0.003999 au)
# Thermal correction to Energy = 4.662 kcal/mol ( 0.007429 au)
# Thermal correction to Enthalpy = 5.254 kcal/mol ( 0.008373 au)
#
# Total Entropy = 64.755 cal/mol-K
# - Translational = 39.107 cal/mol-K (mol. weight = 81.9377)
# - Rotational = 23.805 cal/mol-K (symmetry # = 1)
# - Vibrational = 1.844 cal/mol-K
#
# Cv (constant volume heat capacity) = 9.182 cal/mol-K
# - Translational = 2.979 cal/mol-K
# - Rotational = 2.979 cal/mol-K
# - Vibrational = 3.223 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 0.03853 0.08053 -0.10276 0.01668 -0.01993 -0.04441
# 2 -0.04346 -0.19607 -0.01964 -0.05332 -0.02340 -0.03139
# 3 0.05856 -0.19595 -0.01921 0.06012 0.01671 0.01513
# 4 0.03247 -0.00139 -0.11112 0.01204 -0.04744 -0.00562
# 5 0.00051 -0.00090 0.00053 -0.00258 -0.00070 -0.16371
# 6 0.02574 0.00045 0.00044 0.00762 0.15139 -0.01387
# 7 -0.04513 -0.00065 -0.11121 -0.01710 0.05474 0.01988
# 8 0.01665 0.00005 -0.00038 -0.16046 0.00200 0.00305
# 9 0.14910 -0.00032 0.00024 -0.00610 -0.00228 0.00861
#
# 7 8 9
#
# P.Frequency 329.37 703.56 723.20
#
# 1 -0.04171 0.13279 -0.20684
# 2 -0.05905 0.17779 0.05607
# 3 0.04159 -0.12219 -0.14268
# 4 -0.08574 -0.05380 0.05021
# 5 0.03260 -0.02374 0.01267
# 6 -0.06850 0.00121 0.00835
# 7 0.10005 0.00823 0.02078
# 8 -0.01234 -0.03727 -0.03191
# 9 0.05423 0.04072 0.04061
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
# Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
# ------ ---------- || ------------------ ------------------ -----------------
# 1 -0.000 || -0.052 0.058 0.030
# 2 -0.000 || 0.093 -0.223 -0.211
# 3 -0.000 || -0.014 0.022 0.020
# 4 -0.000 || 0.024 0.030 0.067
# 5 -0.000 || 0.023 0.029 0.056
# 6 0.000 || 0.061 -0.061 -0.006
# 7 329.374 || 0.067 0.098 -0.068
# 8 703.559 || 0.498 0.562 -0.356
# 9 723.203 || -2.448 0.612 -1.638
# ----------------------------------------------------------------------------
#
#
#
#
#
# ----------------------------------------------------------------------------
# Normal Eigenvalue || Projected Infra Red Intensities
# Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
# ------ ---------- || -------------- ----------------- ---------- -----------
# 1 -0.000 || 0.000305 0.007 0.297 0.064
# 2 -0.000 || 0.004468 0.103 4.356 0.938
# 3 -0.000 || 0.000047 0.001 0.045 0.010
# 4 -0.000 || 0.000257 0.006 0.250 0.054
# 5 -0.000 || 0.000196 0.005 0.191 0.041
# 6 0.000 || 0.000323 0.007 0.315 0.068
# 7 329.374 || 0.000819 0.019 0.798 0.172
# 8 703.559 || 0.029919 0.690 29.166 6.282
# 9 723.203 || 0.392330 9.051 382.463 82.372
# ----------------------------------------------------------------------------
#
#
#
# vib:animation F
#
# Task times cpu: 587.5s wall: 591.2s
#
#
# NWChem Input Module
# -------------------
#
#
# unset: warning: scf:converged is not in the database
#
# NWChem DFT Module
# -----------------
#
#
# swnc: ovcb theory=dft xc=b3lyp formula=C1Cl2 charge=0 mult=1 machinejob:we13550
#
#
#
#
# Summary of "ao basis" -> "ao basis" (cartesian)
# ------------------------------------------------------------------------------
# Tag Description Shells Functions and Types
# ---------------- ------------------------------ ------ ---------------------
# C 6-311++G(2d,2p) 11 29 5s4p2d
# Cl 6-311++G(2d,2p) 15 37 7s6p2d
#
#
#
# solvent parameters
# solvname_short: unknown
# solvname_long: unknown
# 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 17.000 1.750
# 3 17.000 1.750
#
# solvent accessible surface
# --------------------------
#
# ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
# 1 0.66088139 0.93437233 -0.65766130 2.096
# 2 -2.48051045 0.12432201 -1.16290758 1.750
# 3 1.90607850 -0.93708632 1.73515723 1.750
# number of segments per atom = 128
# number of points per atom = 128
# atom ( nspa, nppa )
# ----------------------
# 1 ( 82, 0 ) 0
# 2 ( 89, 0 ) 0
# 3 ( 85, 0 ) 0
# number of -cosmo- surface points = 256
# molecular surface = 81.430 angstrom**2
# molecular volume = 51.286 angstrom**3
# G(cav/disp) = 1.267 kcal/mol
# ...... end of -cosmo- initialization ......
#
#
# Caching 1-el integrals
#
# General Information
# -------------------
# SCF calculation type: DFT
# Wavefunction type: closed shell.
# No. of atoms : 3
# No. of electrons : 40
# Alpha electrons : 20
# Beta electrons : 20
# Charge : 0
# Spin multiplicity: 1
# Use of symmetry is: off; symmetry adaption is: off
# Maximum number of iterations: ***
# This is a Direct SCF calculation.
# AO basis - number of functions: 103
# number of shells: 41
# 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 10.0 434
# Cl 1.00 88 12.0 590
# Grid pruning is: on
# Number of quadrature shells: 225
# 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=C1Cl2 charge=0 mult=1 machinejob:we13550
#
# Time after variat. SCF: 1134.4
# Time prior to 1st pass: 1134.4
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62254256
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO gas phase
# d= 0,ls=0.0,diis 1 -958.4638293885 -1.07D+03 1.24D-07 5.05D-11 1139.0
# d= 0,ls=0.0,diis 2 -958.4638293885 1.61D-11 7.94D-08 1.08D-10 1143.8
#
# Memory utilization after 1st SCF pass:
# Heap Space remaining (MW): 62.25 62253200
# Stack Space remaining (MW): 62.26 62258516
#
# convergence iter energy DeltaE RMS-Dens Diis-err time
# ---------------- ----- ----------------- --------- --------- --------- ------
# COSMO solvation phase
# d= 0,ls=0.0,diis 1 -958.4669615507 -3.13D-03 1.52D-03 1.67D-03 1149.6
# d= 0,ls=0.0,diis 2 -958.4672142374 -2.53D-04 4.44D-04 2.83D-03 1155.2
# d= 0,ls=0.0,diis 3 -958.4675923451 -3.78D-04 1.59D-04 1.28D-04 1160.9
# d= 0,ls=0.0,diis 4 -958.4676121651 -1.98D-05 3.35D-05 7.77D-06 1166.6
# d= 0,ls=0.0,diis 5 -958.4676132981 -1.13D-06 1.01D-05 3.29D-07 1172.4
# d= 0,ls=0.0,diis 6 -958.4676133615 -6.34D-08 1.62D-06 1.09D-08 1177.9
#
#
# Total DFT energy = -958.467613361468
# One electron energy = -1551.407862995503
# Coulomb energy = 538.880688112618
# Exchange-Corr. energy = -61.771098437577
# Nuclear repulsion energy = 116.017652943066
#
# Numeric. integr. density = 40.000000051395
#
# Total iterative time = 43.5s
#
#
# COSMO solvation results
# -----------------------
#
# gas phase energy = -958.4638293885
# sol phase energy = -958.4676133615
# (electrostatic) solvation energy = 0.0037839729 ( 2.37 kcal/mol)
#
# DFT Final Molecular Orbital Analysis
# ------------------------------------
#
# Vector 10 Occ=2.000000D+00 E=-7.267889D+00
# MO Center= -1.3D+00, 6.6D-02, -6.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 38 -0.879621 2 Cl pz 37 0.864672 2 Cl py
# 41 -0.237772 2 Cl pz 40 0.233731 2 Cl py
#
# Vector 11 Occ=2.000000D+00 E=-7.267877D+00
# MO Center= 1.0D+00, -5.0D-01, 9.2D-01, r^2= 5.8D-02
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 73 1.069538 3 Cl px 74 0.597564 3 Cl py
# 76 0.289109 3 Cl px 77 0.161528 3 Cl py
#
# Vector 12 Occ=2.000000D+00 E=-9.368417D-01
# MO Center= -2.7D-02, -3.8D-02, 2.7D-02, r^2= 1.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.430842 2 Cl s 71 0.430818 3 Cl s
# 6 0.270309 1 C s 33 -0.238883 2 Cl s
# 70 -0.238844 3 Cl s 35 0.151653 2 Cl s
# 72 0.151533 3 Cl s
#
# Vector 13 Occ=2.000000D+00 E=-8.616633D-01
# MO Center= -8.7D-02, -1.2D-01, 8.7D-02, r^2= 2.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 34 0.517665 2 Cl s 71 -0.517744 3 Cl s
# 33 -0.284820 2 Cl s 70 0.284852 3 Cl s
# 35 0.185396 2 Cl s 72 -0.185348 3 Cl s
# 32 -0.156806 2 Cl s 69 0.156822 3 Cl s
#
# Vector 14 Occ=2.000000D+00 E=-6.134022D-01
# MO Center= -4.2D-02, -6.0D-02, 4.2D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 6 0.448580 1 C s 34 -0.287531 2 Cl s
# 71 -0.287513 3 Cl s 45 0.201828 2 Cl px
# 35 -0.197274 2 Cl s 72 -0.197267 3 Cl s
# 33 0.163325 2 Cl s 70 0.163325 3 Cl s
# 84 -0.152375 3 Cl pz
#
# Vector 15 Occ=2.000000D+00 E=-4.737706D-01
# MO Center= -6.7D-02, -9.4D-02, 6.6D-02, r^2= 2.8D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 45 0.301091 2 Cl px 84 0.240552 3 Cl pz
# 83 -0.218569 3 Cl py 7 -0.201518 1 C px
# 36 -0.198898 2 Cl px 75 -0.158428 3 Cl pz
#
# Vector 16 Occ=2.000000D+00 E=-4.203423D-01
# MO Center= 2.8D-02, 3.8D-02, -2.7D-02, r^2= 2.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.310504 3 Cl px 47 -0.245442 2 Cl pz
# 46 0.210251 2 Cl py 73 -0.195903 3 Cl px
# 6 0.172870 1 C s 85 0.157927 3 Cl px
# 38 0.154773 2 Cl pz
#
# Vector 17 Occ=2.000000D+00 E=-4.177617D-01
# MO Center= -3.7D-02, -4.8D-02, 3.4D-02, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.235735 2 Cl py 83 0.234300 3 Cl py
# 84 0.233401 3 Cl pz 47 0.231893 2 Cl pz
#
# Vector 18 Occ=2.000000D+00 E=-3.566275D-01
# MO Center= -1.4D-01, -2.0D-01, 1.4D-01, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 46 0.281815 2 Cl py 47 0.282992 2 Cl pz
# 83 -0.282628 3 Cl py 84 -0.282994 3 Cl pz
# 50 0.173400 2 Cl pz 37 -0.172235 2 Cl py
# 38 -0.172970 2 Cl pz 49 0.172636 2 Cl py
# 74 0.172748 3 Cl py 75 0.172959 3 Cl pz
#
# Vector 19 Occ=2.000000D+00 E=-3.362221D-01
# MO Center= -1.3D-01, -1.8D-01, 1.2D-01, r^2= 3.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 82 0.404204 3 Cl px 47 0.314228 2 Cl pz
# 46 -0.264026 2 Cl py 85 0.262056 3 Cl px
# 73 -0.247670 3 Cl px 50 0.205882 2 Cl pz
# 38 -0.192064 2 Cl pz 79 0.189032 3 Cl px
# 49 -0.179096 2 Cl py 37 0.160102 2 Cl py
#
# Vector 20 Occ=2.000000D+00 E=-2.778379D-01
# MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 2.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 0.410831 1 C s 6 0.273835 1 C s
# 14 0.237247 1 C s 83 -0.222427 3 Cl py
# 46 -0.203768 2 Cl py 45 -0.189053 2 Cl px
# 8 0.180137 1 C py 84 0.175157 3 Cl pz
# 12 0.169039 1 C py
#
# Vector 21 Occ=0.000000D+00 E=-1.360224D-01
# MO Center= 1.8D-01, 2.6D-01, -1.8D-01, r^2= 2.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 12 0.320760 1 C py 13 0.321113 1 C pz
# 8 0.262890 1 C py 9 0.263108 1 C pz
# 4 0.174226 1 C py 5 0.174377 1 C pz
# 46 -0.159992 2 Cl py 47 -0.160185 2 Cl pz
# 83 -0.160106 3 Cl py 84 -0.160279 3 Cl pz
#
# Vector 22 Occ=0.000000D+00 E=-2.378713D-02
# MO Center= 2.7D-02, 3.4D-02, -2.3D-02, r^2= 4.9D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 2.026251 1 C s 88 -1.288928 3 Cl s
# 51 -1.281191 2 Cl s 10 1.243627 1 C s
# 16 -0.565620 1 C py 52 -0.515173 2 Cl px
# 15 -0.397468 1 C px 17 0.399026 1 C pz
# 48 -0.378400 2 Cl px 91 0.378147 3 Cl pz
#
# Vector 23 Occ=0.000000D+00 E= 1.449835D-02
# MO Center= -7.6D-02, -2.7D-01, 2.4D-01, r^2= 9.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 88 -2.240505 3 Cl s 51 2.141016 2 Cl s
# 15 1.511374 1 C px 52 1.100733 2 Cl px
# 17 1.023394 1 C pz 91 0.909600 3 Cl pz
# 90 -0.758232 3 Cl py 16 -0.391139 1 C py
# 53 0.370586 2 Cl py 89 0.365075 3 Cl px
#
# Vector 24 Occ=0.000000D+00 E= 1.510251D-02
# MO Center= -2.6D-01, -2.1D-01, 9.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.587025 1 C s 10 -1.759338 1 C s
# 51 -1.460227 2 Cl s 88 -1.301856 3 Cl s
# 52 -0.998761 2 Cl px 91 0.689418 3 Cl pz
# 16 -0.586881 1 C py 90 -0.518330 3 Cl py
# 15 -0.484002 1 C px 89 0.412270 3 Cl px
#
# Vector 25 Occ=0.000000D+00 E= 5.156424D-02
# MO Center= 3.8D-01, 5.4D-01, -3.8D-01, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.529482 1 C s 51 -1.989536 2 Cl s
# 88 -1.996478 3 Cl s 16 -1.249238 1 C py
# 15 -0.880006 1 C px 17 0.879099 1 C pz
# 52 -0.679961 2 Cl px 90 -0.568422 3 Cl py
# 91 0.566136 3 Cl pz 53 -0.405746 2 Cl py
#
# Vector 26 Occ=0.000000D+00 E= 5.573768D-02
# MO Center= 4.2D-02, 7.2D-02, -4.8D-02, r^2= 1.1D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 53 0.389076 2 Cl py 54 0.384692 2 Cl pz
# 90 0.383696 3 Cl py 91 0.384593 3 Cl pz
# 17 0.333476 1 C pz 16 0.327068 1 C py
# 49 -0.227672 2 Cl py 86 -0.228331 3 Cl py
# 50 -0.226706 2 Cl pz 87 -0.223345 3 Cl pz
#
# Vector 27 Occ=0.000000D+00 E= 5.955493D-02
# MO Center= 4.0D-01, 5.6D-01, -4.0D-01, r^2= 9.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 0.889249 2 Cl s 88 -0.874580 3 Cl s
# 15 0.843884 1 C px 89 0.745687 3 Cl px
# 11 -0.591268 1 C px 52 0.581827 2 Cl px
# 48 -0.574745 2 Cl px 17 0.556023 1 C pz
# 54 0.524314 2 Cl pz 35 -0.510038 2 Cl s
#
# Vector 28 Occ=0.000000D+00 E= 8.395344D-02
# MO Center= 3.0D-02, 3.7D-02, -3.1D-02, r^2= 1.2D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.367918 1 C s 51 -4.525665 2 Cl s
# 88 -4.540074 3 Cl s 16 -2.765314 1 C py
# 15 -1.946029 1 C px 17 1.941362 1 C pz
# 89 1.141525 3 Cl px 54 -0.839644 2 Cl pz
# 10 -0.831835 1 C s 52 -0.600354 2 Cl px
#
# Vector 29 Occ=0.000000D+00 E= 9.067602D-02
# MO Center= 2.5D-02, -1.4D-01, -8.1D-02, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 1.185266 1 C px 51 1.074105 2 Cl s
# 88 -1.048514 3 Cl s 17 0.775844 1 C pz
# 90 0.769884 3 Cl py 52 -0.745884 2 Cl px
# 48 0.578962 2 Cl px 86 -0.545368 3 Cl py
# 53 -0.493415 2 Cl py 91 -0.426660 3 Cl pz
#
# Vector 30 Occ=0.000000D+00 E= 9.080251D-02
# MO Center= -1.9D-01, -9.7D-02, 2.6D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 91 1.082710 3 Cl pz 54 -0.892604 2 Cl pz
# 53 -0.845300 2 Cl py 90 0.778486 3 Cl py
# 52 0.594355 2 Cl px 87 -0.437260 3 Cl pz
# 50 0.323393 2 Cl pz 89 -0.310343 3 Cl px
# 15 -0.294414 1 C px 48 -0.285218 2 Cl px
#
# Vector 31 Occ=0.000000D+00 E= 1.021233D-01
# MO Center= 1.3D-01, 2.6D-01, -1.1D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 3.761069 1 C s 51 -2.032964 2 Cl s
# 88 -2.037638 3 Cl s 89 -0.755371 3 Cl px
# 48 -0.657431 2 Cl px 85 0.602552 3 Cl px
# 54 0.548599 2 Cl pz 53 -0.511475 2 Cl py
# 12 -0.459003 1 C py 87 0.448123 3 Cl pz
#
# Vector 32 Occ=0.000000D+00 E= 1.026170D-01
# MO Center= 2.3D-01, 2.5D-01, -2.5D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 16 1.699911 1 C py 17 1.702034 1 C pz
# 54 -1.080864 2 Cl pz 90 -1.047701 3 Cl py
# 91 -1.045493 3 Cl pz 53 -1.037646 2 Cl py
# 15 -0.713899 1 C px 89 0.479052 3 Cl px
# 52 0.422796 2 Cl px 13 -0.271721 1 C pz
#
# Vector 33 Occ=0.000000D+00 E= 1.246768D-01
# MO Center= -3.2D-01, -4.5D-01, 3.2D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 15 2.527192 1 C px 89 -1.993838 3 Cl px
# 17 1.672143 1 C pz 54 -1.613602 2 Cl pz
# 53 1.513311 2 Cl py 90 -0.974272 3 Cl py
# 51 0.700359 2 Cl s 88 -0.700515 3 Cl s
# 16 -0.611375 1 C py 11 -0.384672 1 C px
#
# Vector 34 Occ=0.000000D+00 E= 1.432793D-01
# MO Center= -1.7D-01, -2.3D-01, 1.6D-01, r^2= 1.3D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 20.499883 1 C s 51 -11.158505 2 Cl s
# 88 -11.162022 3 Cl s 52 -3.845979 2 Cl px
# 16 -3.309236 1 C py 91 2.898230 3 Cl pz
# 35 2.444823 2 Cl s 72 2.445794 3 Cl s
# 15 -2.334688 1 C px 17 2.325667 1 C pz
#
# Vector 35 Occ=0.000000D+00 E= 1.693728D-01
# MO Center= 2.5D-01, 3.5D-01, -2.5D-01, r^2= 1.4D+01
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 12.321389 2 Cl s 88 -12.318060 3 Cl s
# 15 6.389360 1 C px 17 4.219480 1 C pz
# 52 3.923571 2 Cl px 91 3.108799 3 Cl pz
# 35 -2.889270 2 Cl s 72 2.890868 3 Cl s
# 90 -2.761036 3 Cl py 53 1.609953 2 Cl py
#
# Vector 36 Occ=0.000000D+00 E= 3.343883D-01
# MO Center= -1.2D-01, -1.7D-01, 1.2D-01, r^2= 5.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 4.144031 1 C s 51 -2.615206 2 Cl s
# 88 -2.615399 3 Cl s 35 2.254710 2 Cl s
# 72 2.255328 3 Cl s 10 1.374401 1 C s
# 52 -1.306655 2 Cl px 91 1.021117 3 Cl pz
# 90 -0.868040 3 Cl py 6 -0.795500 1 C s
#
# Vector 37 Occ=0.000000D+00 E= 3.594544D-01
# MO Center= -8.7D-02, -1.2D-01, 8.4D-02, r^2= 3.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.510312 2 Cl dxz 101 -0.396860 3 Cl dyy
# 103 0.390640 3 Cl dzz 25 -0.367022 1 C dxy
# 62 0.353647 2 Cl dxy 50 -0.290619 2 Cl pz
# 49 -0.288279 2 Cl py 86 0.289227 3 Cl py
# 64 0.283846 2 Cl dyy 87 0.281788 3 Cl pz
#
# Vector 38 Occ=0.000000D+00 E= 3.671525D-01
# MO Center= 2.9D-02, -5.0D-02, 6.4D-02, r^2= 7.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 10.479162 1 C s 14 -6.121170 1 C s
# 6 -3.442505 1 C s 88 2.364421 3 Cl s
# 51 2.273822 2 Cl s 24 -1.801109 1 C dxx
# 27 -1.795015 1 C dyy 29 -1.786062 1 C dzz
# 48 -1.466729 2 Cl px 72 -1.401531 3 Cl s
#
# Vector 39 Occ=0.000000D+00 E= 3.693375D-01
# MO Center= -1.5D-01, -1.2D-01, 6.1D-02, r^2= 8.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 2.002005 2 Cl s 72 -1.892305 3 Cl s
# 48 1.585325 2 Cl px 52 -1.473376 2 Cl px
# 89 -1.278256 3 Cl px 51 -1.149331 2 Cl s
# 87 1.046090 3 Cl pz 85 0.978768 3 Cl px
# 88 0.949309 3 Cl s 91 -0.931734 3 Cl pz
#
# Vector 40 Occ=0.000000D+00 E= 3.714889D-01
# MO Center= -7.1D-02, -1.0D-01, 6.9D-02, r^2= 3.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 99 0.547859 3 Cl dxy 100 0.540705 3 Cl dxz
# 66 -0.447199 2 Cl dzz 62 -0.419180 2 Cl dxy
# 64 0.337987 2 Cl dyy 98 -0.257029 3 Cl dxx
# 102 0.254249 3 Cl dyz 26 0.240776 1 C dxz
# 17 -0.237201 1 C pz 27 0.215632 1 C dyy
#
# Vector 41 Occ=0.000000D+00 E= 4.105721D-01
# MO Center= 3.0D-02, -1.5D-02, 2.7D-02, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 11 1.247926 1 C px 48 1.121769 2 Cl px
# 85 0.902657 3 Cl px 13 0.823297 1 C pz
# 87 0.814325 3 Cl pz 65 0.739610 2 Cl dyz
# 99 0.647108 3 Cl dxy 50 0.563626 2 Cl pz
# 88 -0.543186 3 Cl s 86 -0.441585 3 Cl py
#
# Vector 42 Occ=0.000000D+00 E= 4.115805D-01
# MO Center= -2.6D-01, -3.2D-01, 2.0D-01, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 5.173263 1 C s 51 -3.301572 2 Cl s
# 88 -3.296411 3 Cl s 10 2.903363 1 C s
# 16 -1.473393 1 C py 48 -1.152069 2 Cl px
# 15 -1.032638 1 C px 17 1.035792 1 C pz
# 86 -0.997629 3 Cl py 6 -0.948576 1 C s
#
# Vector 43 Occ=0.000000D+00 E= 4.200231D-01
# MO Center= -2.7D-01, -3.6D-01, 2.5D-01, r^2= 7.1D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 49 1.017869 2 Cl py 50 1.022881 2 Cl pz
# 87 1.020837 3 Cl pz 86 1.004253 3 Cl py
# 53 -0.706168 2 Cl py 54 -0.709170 2 Cl pz
# 91 -0.701617 3 Cl pz 90 -0.697822 3 Cl py
# 46 -0.435061 2 Cl py 47 -0.436945 2 Cl pz
#
# Vector 44 Occ=0.000000D+00 E= 4.320908D-01
# MO Center= -1.1D-01, -1.6D-01, 1.2D-01, r^2= 5.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 87 -0.718880 3 Cl pz 86 -0.710362 3 Cl py
# 49 0.706734 2 Cl py 50 0.706284 2 Cl pz
# 91 0.573229 3 Cl pz 53 -0.562009 2 Cl py
# 54 -0.562549 2 Cl pz 90 0.564379 3 Cl py
# 100 -0.528374 3 Cl dxz 99 -0.475738 3 Cl dxy
#
# Vector 45 Occ=0.000000D+00 E= 4.413252D-01
# MO Center= -3.8D-01, -5.6D-01, 4.0D-01, r^2= 7.5D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 -1.405494 3 Cl py 49 1.323196 2 Cl py
# 53 -1.148751 2 Cl py 48 1.100890 2 Cl px
# 87 1.053734 3 Cl pz 90 1.058898 3 Cl py
# 11 1.002466 1 C px 89 0.982103 3 Cl px
# 54 0.907100 2 Cl pz 15 -0.888293 1 C px
#
# Vector 46 Occ=0.000000D+00 E= 4.423952D-01
# MO Center= -4.5D-02, -4.5D-02, 2.6D-02, r^2= 6.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 10 1.221084 1 C s 14 -1.062205 1 C s
# 85 1.037117 3 Cl px 49 0.901209 2 Cl py
# 50 -0.879121 2 Cl pz 35 -0.813740 2 Cl s
# 72 -0.811275 3 Cl s 89 -0.677210 3 Cl px
# 6 -0.640751 1 C s 86 0.643032 3 Cl py
#
# Vector 47 Occ=0.000000D+00 E= 4.448529D-01
# MO Center= 3.3D-02, 4.8D-02, -3.4D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 35 1.951839 2 Cl s 72 1.937871 3 Cl s
# 10 1.603036 1 C s 48 1.301379 2 Cl px
# 6 -1.096129 1 C s 85 -1.025311 3 Cl px
# 52 -0.921105 2 Cl px 87 -0.898355 3 Cl pz
# 24 -0.776786 1 C dxx 12 0.769601 1 C py
#
# Vector 48 Occ=0.000000D+00 E= 4.704142D-01
# MO Center= 3.5D-02, 4.7D-02, -3.3D-02, r^2= 3.7D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 63 0.438320 2 Cl dxz 101 0.393629 3 Cl dyy
# 8 -0.376032 1 C py 9 -0.376112 1 C pz
# 12 0.365360 1 C py 13 0.365343 1 C pz
# 17 -0.343393 1 C pz 64 0.344309 2 Cl dyy
# 16 -0.340577 1 C py 103 -0.320321 3 Cl dzz
#
# Vector 49 Occ=0.000000D+00 E= 4.896388D-01
# MO Center= -3.3D-02, -4.4D-02, 3.2D-02, r^2= 6.4D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 51 5.751681 2 Cl s 88 -5.749061 3 Cl s
# 35 -3.192960 2 Cl s 72 3.195797 3 Cl s
# 15 1.943561 1 C px 52 1.515711 2 Cl px
# 11 1.468616 1 C px 34 1.346744 2 Cl s
# 71 -1.347665 3 Cl s 17 1.282559 1 C pz
#
# Vector 50 Occ=0.000000D+00 E= 4.924677D-01
# MO Center= -1.7D-01, -2.4D-01, 1.7D-01, r^2= 5.6D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 86 -0.920573 3 Cl py 87 -0.921388 3 Cl pz
# 49 0.915295 2 Cl py 50 0.917854 2 Cl pz
# 91 0.591955 3 Cl pz 53 -0.587903 2 Cl py
# 54 -0.589458 2 Cl pz 90 0.589984 3 Cl py
# 83 0.419470 3 Cl py 84 0.419659 3 Cl pz
#
# Vector 51 Occ=0.000000D+00 E= 5.250263D-01
# MO Center= 3.3D-01, 4.7D-01, -3.3D-01, r^2= 6.3D+00
# Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
# ----- ------------ --------------- ----- ------------ ---------------
# 14 8.888724 1 C s 35 5.278706 2 Cl s
# 72 5.270136 3 Cl s 51 -5.211434 2 Cl s
# 88 -5.203294 3 Cl s 10 -2.590139 1 C s
# 34 -1.989950 2 Cl s 71 -1.986669 3 Cl s
# 52 -1.546599 2 Cl px 61 -1.452405 2 Cl dxx
#
#
# center of mass
# --------------
# x = -0.14836453 y = -0.21002500 z = 0.14790477
#
# moments of inertia (a.u.)
# ------------------
# 194.081224668267 68.386817965194 -213.107773247979
# 68.386817965194 501.616292204780 66.743413830485
# -213.107773247979 66.743413830485 383.755082457076
#
# Multipole analysis of the density
# ---------------------------------
#
# L x y z total alpha beta nuclear
# - - - - ----- ----- ---- -------
# 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
#
# 1 1 0 0 -0.331153 2.734451 2.734451 -5.800055
# 1 0 1 0 -0.468743 3.871008 3.871008 -8.210759
# 1 0 0 1 0.329795 -2.726241 -2.726241 5.782276
#
# 2 2 0 0 -22.177080 -95.580405 -95.580405 168.983730
# 2 1 1 0 -1.092760 15.404700 15.404700 -31.902160
# 2 1 0 1 1.199568 -50.727885 -50.727885 102.655338
# 2 0 2 0 -23.634539 -22.031912 -22.031912 20.429284
# 2 0 1 1 0.735163 17.260904 17.260904 -33.786644
# 2 0 0 2 -22.667692 -49.717961 -49.717961 76.768229
#
#
# Task times cpu: 43.8s wall: 44.1s
#
#
# 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-C1Cl2-58031.movecs
# Output is written to : homo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 20 is plotted
# max element 0.32004341814169673
#
# Task times cpu: 1.5s wall: 1.6s
#
#
# 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-C1Cl2-58031.movecs
# Output is written to : lumo-restricted.cube
# Type of picture : ORBITAL VIEW
# Format used : Gaussian9x Cube
# Spin : ALPHA
# The orbital 21 is plotted
# max element 0.33712393473896396
#
# Task times cpu: 1.5s wall: 1.6s
#
#
# 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: 4430 4430 5.84e+06 1.09e+05 1.27e+05 0 0 8.49e+04
#number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
#bytes total: 9.98e+09 2.91e+08 1.37e+09 0.00e+00 0.00e+00 6.79e+05
#bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
#Max memory consumed for GA by this process: 3310008 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 26 55
# current total bytes 0 0
# maximum total bytes 80104 33102600
# maximum total K-bytes 81 33103
# 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, 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: 1181.0s wall: 1189.0s
#
title "swnc: e theory=ccsd(t) formula=C1Cl2 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:[C](Cl)Cl:osmiles
echo
start ccsdt-xxx-123750
memory stack 800 mb heap 100 mb global 1000 mb
charge 0
geometry units angstroms print xyz noautosym
C 0.349723 0.494449 -0.348019
Cl -1.312630 0.065788 -0.615384
Cl 1.008653 -0.495885 0.918206
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
Cl library "6-311++G(2d,2p)"
end
scf
maxiter 501
end
ccsd
freeze atomic
maxiter 51
end
task ccsd(t) energy ignore
######################### END NWCHEM INPUT DECK - NWJOB 123750 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = Erics-MacBook-Pro.local
program = nwchem
date = Thu Jul 15 15:03:15 2021
compiled = Wed_Jun_23_19:29:46_2021
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-2673-g9b9399b56f
ga revision = 5.8.0
use scalapack = F
input = test.nw
prefix = ccsdt-xxx-123750.
data base = ./ccsdt-xxx-123750.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 13107196 doubles = 100.0 Mbytes
stack = 104857601 doubles = 800.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
swnc: e theory=ccsd(t) formula=C1Cl2 charge=0 mult=1
----------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 0.42645478 0.60307288 -0.42451550
2 Cl 17.0000 -1.23589823 0.17441188 -0.69188050
3 Cl 17.0000 1.08538478 -0.38726113 0.84170950
Atomic Mass
-----------
C 12.000000
Cl 34.968850
Effective nuclear repulsion energy (a.u.) 116.0176464894
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 1.73743
2 Stretch 1 3 1.73732
3 Bend 2 1 3 109.53659
XYZ format geometry
-------------------
3
geometry
C 0.42645478 0.60307288 -0.42451550
Cl -1.23589823 0.17441188 -0.69188050
Cl 1.08538478 -0.38726113 0.84170950
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 Cl | 1 C | 3.28326 | 1.73743
3 Cl | 1 C | 3.28306 | 1.73732
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 Cl | 1 C | 3 Cl | 109.54
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
Cl (Chlorine)
-------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.05819000E+05 0.000738
1 S 1.58720000E+04 0.005718
1 S 3.61965000E+03 0.029495
1 S 1.03080000E+03 0.117286
1 S 3.39908000E+02 0.362949
1 S 1.24538000E+02 0.584149
2 S 1.24538000E+02 0.134177
2 S 4.95135000E+01 0.624250
2 S 2.08056000E+01 0.291756
3 S 6.58346000E+00 1.000000
4 S 2.56468000E+00 1.000000
5 S 5.59763000E-01 1.000000
6 S 1.83273000E-01 1.000000
7 P 5.89776000E+02 0.002391
7 P 1.39849000E+02 0.018504
7 P 4.51413000E+01 0.081377
7 P 1.68733000E+01 0.221552
7 P 6.74110000E+00 0.772569
8 P 6.74110000E+00 -1.572244
8 P 2.77152000E+00 0.992389
9 P 1.02387000E+00 1.000000
10 P 3.81368000E-01 1.000000
11 P 1.09437000E-01 1.000000
12 S 4.83000000E-02 1.000000
13 P 4.83000000E-02 1.000000
14 D 1.50000000E+00 1.000000
15 D 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
Cl 6-311++G(2d,2p) 15 37 7s6p2d
NWChem SCF Module
-----------------
swnc: e theory=ccsd(t) formula=C1Cl2 charge=0 mult=1
ao basis = "ao basis"
functions = 103
atoms = 3
closed shells = 20
open shells = 0
charge = 0.00
wavefunction = RHF
input vectors = atomic
output vectors = ./ccsdt-xxx-123750.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
Cl 6-311++G(2d,2p) 15 37 7s6p2d
Forming initial guess at 0.1s
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -956.62521336
Non-variational initial energy
------------------------------
Total energy = -957.101271
1-e energy = -1551.702946
2-e energy = 478.584029
HOMO = -0.252855
LUMO = -0.062566
Starting SCF solution at 0.3s
----------------------------------------------
Quadratically convergent ROHF
Convergence threshold : 1.000E-06
Maximum no. of iterations : 501
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
Integral file = ./ccsdt-xxx-123750.aoints.0
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 58 Max. records in file = 162523
No. of bits per label = 8 No. of bits per value = 64
#quartets = 3.144D+05 #integrals = 1.251D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 13 moved= 48 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -956.7100373083 9.23D-01 2.69D-01 0.7
2 -956.7745710687 2.37D-01 6.41D-02 0.9
3 -956.7853263164 1.68D-02 3.74D-03 1.2
4 -956.7853611816 2.46D-04 6.84D-05 1.6
5 -956.7853611964 4.23D-08 1.07D-08 2.2
Final RHF results
------------------
Total SCF energy = -956.785361196381
One-electron energy = -1551.313338241870
Two-electron energy = 478.510330556059
Nuclear repulsion energy = 116.017646489430
Time for solution = 1.9s
Final eigenvalues
-----------------
1
1 -104.8850
2 -104.8850
3 -11.4224
4 -10.6105
5 -10.6105
6 -8.0788
7 -8.0788
8 -8.0761
9 -8.0760
10 -8.0753
11 -8.0753
12 -1.2224
13 -1.1284
14 -0.8105
15 -0.6160
16 -0.5803
17 -0.5524
18 -0.4862
19 -0.4709
20 -0.4056
21 0.0222
22 0.0743
23 0.0842
24 0.0980
25 0.1130
26 0.1247
27 0.1414
28 0.1435
29 0.1456
30 0.1676
ROHF Final Molecular Orbital Analysis
-------------------------------------
Vector 11 Occ=2.000000D+00 E=-8.075287D+00
MO Center= -1.2D+00, 1.7D-01, -6.9D-01, r^2= 6.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.882015 2 Cl pz 37 0.856724 2 Cl py
41 -0.234407 2 Cl pz 40 0.227686 2 Cl py
Vector 12 Occ=2.000000D+00 E=-1.222403D+00
MO Center= 4.8D-02, 6.8D-02, -4.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.425961 2 Cl s 71 0.426209 3 Cl s
6 0.277254 1 C s 33 -0.239148 2 Cl s
70 -0.239287 3 Cl s 35 0.151882 2 Cl s
72 0.151973 3 Cl s
Vector 13 Occ=2.000000D+00 E=-1.128422D+00
MO Center= -1.7D-02, -2.3D-02, 1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.504955 2 Cl s 71 -0.504734 3 Cl s
33 -0.283000 2 Cl s 70 0.282875 3 Cl s
35 0.185038 2 Cl s 72 -0.184953 3 Cl s
Vector 14 Occ=2.000000D+00 E=-8.105104D-01
MO Center= 6.1D-02, 8.6D-02, -6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.471037 1 C s 34 -0.273184 2 Cl s
71 -0.273231 3 Cl s 45 0.206381 2 Cl px
35 -0.186484 2 Cl s 72 -0.186509 3 Cl s
33 0.157412 2 Cl s 70 0.157437 3 Cl s
84 -0.156388 3 Cl pz
Vector 15 Occ=2.000000D+00 E=-6.159900D-01
MO Center= 4.4D-03, 6.3D-03, -4.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.306730 2 Cl px 84 0.248203 3 Cl pz
83 -0.233754 3 Cl py 7 -0.202646 1 C px
36 -0.186556 2 Cl px 46 0.151129 2 Cl py
75 -0.150390 3 Cl pz
Vector 16 Occ=2.000000D+00 E=-5.802866D-01
MO Center= 1.1D-01, 1.6D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.322243 3 Cl px 47 -0.251095 2 Cl pz
46 0.211896 2 Cl py 73 -0.188620 3 Cl px
6 0.179930 1 C s 85 0.150906 3 Cl px
Vector 17 Occ=2.000000D+00 E=-5.523969D-01
MO Center= -3.0D-04, -1.1D-03, 1.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.256289 2 Cl py 47 0.256290 2 Cl pz
83 0.256409 3 Cl py 84 0.256410 3 Cl pz
Vector 18 Occ=2.000000D+00 E=-4.862493D-01
MO Center= -6.1D-02, -8.5D-02, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.289926 2 Cl py 47 0.289927 2 Cl pz
83 -0.289816 3 Cl py 84 -0.289817 3 Cl pz
49 0.176656 2 Cl py 50 0.176656 2 Cl pz
86 -0.176590 3 Cl py 87 -0.176590 3 Cl pz
37 -0.163533 2 Cl py 38 -0.163534 2 Cl pz
Vector 19 Occ=2.000000D+00 E=-4.709011D-01
MO Center= -4.6D-02, -6.5D-02, 4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.420183 3 Cl px 47 0.325565 2 Cl pz
46 -0.269362 2 Cl py 85 0.262137 3 Cl px
73 -0.237017 3 Cl px 50 0.206047 2 Cl pz
38 -0.183146 2 Cl pz 49 -0.178334 2 Cl py
79 0.172808 3 Cl px 37 0.150188 2 Cl py
Vector 20 Occ=2.000000D+00 E=-4.055997D-01
MO Center= 2.7D-01, 3.8D-01, -2.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.340577 1 C s 6 0.265955 1 C s
83 -0.233044 3 Cl py 46 -0.218540 2 Cl py
8 0.198366 1 C py 45 -0.189651 2 Cl px
12 0.178345 1 C py 84 0.178734 3 Cl pz
14 0.176390 1 C s
Vector 21 Occ=0.000000D+00 E= 2.223283D-02
MO Center= 3.2D-01, 4.5D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.367263 1 C py 17 0.367263 1 C pz
12 0.341751 1 C py 13 0.341752 1 C pz
8 0.230670 1 C py 9 0.230671 1 C pz
53 -0.156750 2 Cl py 54 -0.156750 2 Cl pz
90 -0.156780 3 Cl py 91 -0.156781 3 Cl pz
Vector 22 Occ=0.000000D+00 E= 7.429504D-02
MO Center= -5.3D-01, -7.5D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.430128 1 C s 51 -3.590621 2 Cl s
88 -3.593640 3 Cl s 52 -1.947467 2 Cl px
10 -1.714863 1 C s 91 1.470110 3 Cl pz
16 -1.397293 1 C py 90 -1.110308 3 Cl py
15 -0.987066 1 C px 17 0.984007 1 C pz
Vector 23 Occ=0.000000D+00 E= 8.421727D-02
MO Center= -2.3D-01, -3.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.741115 2 Cl s 88 -3.738976 3 Cl s
15 2.252101 1 C px 52 2.088848 2 Cl px
91 1.585242 3 Cl pz 17 1.487320 1 C pz
90 -1.226348 3 Cl py 89 0.857171 3 Cl px
16 -0.544369 1 C py 35 -0.513438 2 Cl s
Vector 24 Occ=0.000000D+00 E= 9.804536D-02
MO Center= 8.1D-01, 1.1D+00, -8.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.316729 1 C s 51 -1.338668 2 Cl s
88 -1.339538 3 Cl s 14 1.169821 1 C s
16 -0.771822 1 C py 52 -0.579686 2 Cl px
15 -0.545537 1 C px 17 0.543404 1 C pz
91 0.433882 3 Cl pz 24 -0.344815 1 C dxx
Vector 25 Occ=0.000000D+00 E= 1.129659D-01
MO Center= -6.8D-02, -9.6D-02, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 0.586020 2 Cl py 54 0.586021 2 Cl pz
90 0.586219 3 Cl py 91 0.586220 3 Cl pz
49 -0.338783 2 Cl py 50 -0.338783 2 Cl pz
86 -0.338850 3 Cl py 87 -0.338851 3 Cl pz
52 -0.245366 2 Cl px 89 -0.245449 3 Cl px
Vector 26 Occ=0.000000D+00 E= 1.247144D-01
MO Center= -1.6D-01, -2.3D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.469090 1 C s 51 -1.324378 2 Cl s
88 -1.324475 3 Cl s 89 -0.669183 3 Cl px
53 -0.597703 2 Cl py 16 -0.589270 1 C py
10 -0.582652 1 C s 54 0.566347 2 Cl pz
90 -0.454280 3 Cl py 15 -0.416546 1 C px
Vector 27 Occ=0.000000D+00 E= 1.413618D-01
MO Center= 2.2D-01, 3.1D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.910532 2 Cl s 88 -0.915021 3 Cl s
53 -0.864865 2 Cl py 89 0.832950 3 Cl px
54 0.739373 2 Cl pz 90 0.735931 3 Cl py
15 0.600613 1 C px 17 0.398357 1 C pz
91 -0.387174 3 Cl pz 85 -0.373662 3 Cl px
Vector 28 Occ=0.000000D+00 E= 1.435328D-01
MO Center= -7.5D-02, -1.1D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 1.015819 2 Cl py 54 1.015821 2 Cl pz
90 -1.015713 3 Cl py 91 -1.015715 3 Cl pz
49 -0.425008 2 Cl py 50 -0.425009 2 Cl pz
52 -0.425323 2 Cl px 86 0.424939 3 Cl py
87 0.424940 3 Cl pz 89 0.425278 3 Cl px
Vector 29 Occ=0.000000D+00 E= 1.455660D-01
MO Center= 3.0D-01, 4.3D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.116204 1 C s 51 -5.428911 2 Cl s
88 -5.428658 3 Cl s 16 -3.178020 1 C py
15 -2.247343 1 C px 17 2.237054 1 C pz
89 1.305239 3 Cl px 10 -1.277012 1 C s
54 -0.929686 2 Cl pz 52 -0.905816 2 Cl px
Vector 30 Occ=0.000000D+00 E= 1.675737D-01
MO Center= 4.4D-01, 6.3D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.778004 1 C py 17 1.778008 1 C pz
53 -1.035607 2 Cl py 54 -1.035610 2 Cl pz
90 -1.035687 3 Cl py 91 -1.035689 3 Cl pz
15 -0.744449 1 C px 12 -0.443139 1 C py
13 -0.443140 1 C pz 52 0.433609 2 Cl px
Vector 31 Occ=0.000000D+00 E= 1.771040D-01
MO Center= 3.8D-01, 5.4D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.070834 1 C px 51 3.571510 2 Cl s
88 -3.571472 3 Cl s 17 2.689558 1 C pz
89 -1.808329 3 Cl px 53 1.558600 2 Cl py
54 -1.515150 2 Cl pz 90 -1.146078 3 Cl py
16 -0.985108 1 C py 85 0.456831 3 Cl px
Vector 32 Occ=0.000000D+00 E= 1.926633D-01
MO Center= 4.4D-01, 6.3D-01, -4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.141950 1 C s 51 -5.575670 2 Cl s
88 -5.578805 3 Cl s 16 -1.282352 1 C py
52 -0.974153 2 Cl px 15 -0.905149 1 C px
17 0.903365 1 C pz 48 -0.855157 2 Cl px
91 0.803305 3 Cl pz 90 -0.793312 3 Cl py
Vector 33 Occ=0.000000D+00 E= 2.233821D-01
MO Center= -1.9D-01, -2.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.114023 1 C s 51 -10.043206 2 Cl s
88 -10.047916 3 Cl s 52 -3.711259 2 Cl px
35 3.558413 2 Cl s 72 3.558128 3 Cl s
16 -2.900856 1 C py 91 2.787307 3 Cl pz
90 -2.070919 3 Cl py 15 -2.051503 1 C px
Vector 34 Occ=0.000000D+00 E= 2.297895D-01
MO Center= -6.7D-02, -9.6D-02, 6.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.662067 2 Cl s 88 -3.642078 3 Cl s
11 1.118761 1 C px 48 1.063437 2 Cl px
89 0.921076 3 Cl px 87 0.845492 3 Cl pz
15 0.792128 1 C px 52 0.786363 2 Cl px
86 -0.752109 3 Cl py 13 0.739960 1 C pz
Vector 35 Occ=0.000000D+00 E= 2.432883D-01
MO Center= 1.5D-01, 2.1D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.660675 2 Cl s 88 -11.665163 3 Cl s
15 5.743149 1 C px 52 3.907949 2 Cl px
35 -3.851778 2 Cl s 72 3.853407 3 Cl s
17 3.795098 1 C pz 91 3.078465 3 Cl pz
90 -2.680677 3 Cl py 53 1.504432 2 Cl py
Vector 36 Occ=0.000000D+00 E= 4.833950D-01
MO Center= 2.7D-01, 3.8D-01, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.880826 1 C s 6 -3.542000 1 C s
24 -1.996864 1 C dxx 29 -1.934377 1 C dzz
27 -1.879923 1 C dyy 14 -1.525230 1 C s
48 -0.679888 2 Cl px 35 0.620977 2 Cl s
72 0.621061 3 Cl s 12 -0.586240 1 C py
Vector 37 Occ=0.000000D+00 E= 5.034821D-01
MO Center= -2.5D-01, -3.6D-01, 2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.111723 1 C s 14 -3.851421 1 C s
35 -2.738445 2 Cl s 72 -2.738742 3 Cl s
48 -1.944873 2 Cl px 51 1.710226 2 Cl s
88 1.710058 3 Cl s 6 -1.664041 1 C s
87 1.496149 3 Cl pz 52 1.280945 2 Cl px
center of mass
--------------
x = -0.00336316 y = -0.00475602 z = 0.00334786
moments of inertia (a.u.)
------------------
194.081254782373 68.386783371029 -213.107775872330
68.386783371029 501.616272306942 66.743411370687
-213.107775872330 66.743411370687 383.755088352820
Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 C 6 5.99 1.11 0.89 0.40 1.06 1.10 0.38 0.65 0.08 -0.02 0.03 0.32
2 Cl 17 17.00 0.78 1.19 0.91 1.07 1.11 0.55 7.40 -1.49 1.00 3.01 1.17 0.06 -0.10 0.01 0.33
3 Cl 17 17.00 0.78 1.19 0.91 1.07 1.11 0.55 7.40 -1.49 1.00 3.01 1.17 0.06 -0.10 0.01 0.33
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 40.000000
1 1 0 0 -0.178998 0.000000 0.000000
1 0 1 0 -0.253505 0.000000 -0.000000
1 0 0 1 0.178559 0.000000 -0.000000
2 2 0 0 -22.807930 0.000000 168.142703
2 1 1 0 -0.934826 0.000000 -33.092715
2 1 0 1 0.821493 0.000000 103.493777
2 0 2 0 -23.725697 0.000000 18.743884
2 0 1 1 0.797028 0.000000 -32.599721
2 0 0 2 -22.990324 0.000000 75.932362
------------------------------------------------------------
EAF file 0: "./ccsdt-xxx-123750.aoints.0" size=18350080 bytes
------------------------------------------------------------
write read awrite aread wait
----- ---- ------ ----- ----
calls: 35 3 0 32 32
data(b): 1.84e+07 1.57e+06 0.00e+00 1.68e+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 289 records with 0 large values
Four-Index Transformation
-------------------------
Number of basis functions: 103
Number of shells: 41
Number of occupied orbitals: 20
Number of occ. correlated orbitals: 9
Block length: 16
Superscript MO index range: 12 - 20
Subscript MO index range: 12 - 103
MO coefficients read from: ./ccsdt-xxx-123750.movecs
Number of operator matrices in core: 90
Half-transformed integrals produced
Pass: 1 Index range: 12 - 20 Time: 1.98
------------------------------------------
MP2 Energy (coupled cluster initial guess)
------------------------------------------
Reference energy: -956.785361196381359
MP2 Corr. energy: -0.441261189006725
Total MP2 energy: -957.226622385388055
****************************************************************************
the segmented parallel ccsd program: 8 nodes
****************************************************************************
level of theory ccsd(t)
number of core 11
number of occupied 9
number of virtual 83
number of deleted 0
total functions 103
number of shells 41
basis label 566
***** ccsd parameters *****
iprt = 0
convi = 0.100E-05
maxit = 51
mxvec = 5
memory 117950188
Using 1 OpenMP thread(s) in CCSD
IO offset 20.000000000000000
IO error message >End of File
file_read_ga: failing reading from ./ccsdt-xxx-123750.t2
Failed reading restart vector from ./ccsdt-xxx-123750.t2
Using MP2 initial guess vector
-------------------------------------------------------------------------
iter correlation delta rms T2 Non-T2 Main
energy energy error ampl ampl Block
time time time
-------------------------------------------------------------------------
g_st2 size: 3 MB
mem. avail 899 MB
1 -0.4559933469 -4.560D-01 3.774D-02 3.96 0.00 2.34
g_st2 size: 3 MB
mem. avail 899 MB
2 -0.4702347707 -1.424D-02 8.427D-02 2.45 0.00 0.71
g_st2 size: 3 MB
mem. avail 899 MB
3 -0.4707703718 -5.356D-04 7.747D-03 2.64 0.00 0.75
g_st2 size: 3 MB
mem. avail 899 MB
4 -0.4735493995 -2.779D-03 9.015D-03 2.53 0.00 0.75
g_st2 size: 3 MB
mem. avail 899 MB
5 -0.4740222722 -4.729D-04 2.076D-03 2.48 0.00 0.71
g_st2 size: 3 MB
mem. avail 899 MB
6 -0.4739700932 5.218D-05 7.608D-04 2.47 0.00 0.71
g_st2 size: 3 MB
mem. avail 899 MB
7 -0.4739783179 -8.225D-06 2.762D-04 2.58 0.00 0.72
g_st2 size: 3 MB
mem. avail 899 MB
8 -0.4739724744 5.843D-06 1.009D-04 2.53 0.00 0.75
g_st2 size: 3 MB
mem. avail 899 MB
9 -0.4739826421 -1.017D-05 3.839D-05 2.52 0.00 0.72
g_st2 size: 3 MB
mem. avail 899 MB
10 -0.4739824870 1.551D-07 1.259D-05 2.53 0.00 0.75
g_st2 size: 3 MB
mem. avail 899 MB
11 -0.4739836735 -1.186D-06 5.785D-06 2.54 0.00 0.72
g_st2 size: 3 MB
mem. avail 899 MB
12 -0.4739834921 1.813D-07 2.223D-06 2.47 0.00 0.75
g_st2 size: 3 MB
mem. avail 899 MB
13 -0.4739834501 4.205D-08 9.944D-07 2.57 0.00 0.75
*************converged*************
-------------------------------------------------------------------------
-----------
CCSD Energy
-----------
Reference energy: -956.785361196381359
CCSD corr. energy: -0.473983450087805
Total CCSD energy: -957.259344646469117
--------------------------------
Spin Component Scaled (SCS) CCSD
--------------------------------
Same spin contribution: -0.109353520860664
Same spin scaling factor: 1.130000000000000
Opposite spin contribution: -0.364629929227141
Opposite spin scaling fact.: 1.270000000000000
SCS-CCSD correlation energy: -0.586649488691020
Total SCS-CCSD energy: -957.372010685072382
memory 117950188
*********triples calculation*********
nkpass= 1; nvpass= 1; memdrv= 317143; memtrn= 1280150; memavail= 117949428
memory available/node 117949428
total number of virtual orbitals 83
number of virtuals per integral pass 83
number of integral evaluations 1
number of occupied per triples pass 9
number of triples passes 1
commencing integral evaluation 1 at 38.81
symmetry use F
task 2 out of 861 done 0% at 0.1 secs
task 46 out of 861 done 5% at 0.3 secs
task 95 out of 861 done 11% at 0.6 secs
task 134 out of 861 done 15% at 0.7 secs
task 176 out of 861 done 20% at 1.0 secs
task 224 out of 861 done 26% at 1.3 secs
task 260 out of 861 done 30% at 1.5 secs
task 304 out of 861 done 35% at 1.7 secs
task 351 out of 861 done 40% at 1.9 secs
task 392 out of 861 done 45% at 2.1 secs
task 434 out of 861 done 50% at 2.3 secs
task 480 out of 861 done 55% at 2.6 secs
task 521 out of 861 done 60% at 2.7 secs
task 560 out of 861 done 65% at 2.8 secs
task 609 out of 861 done 70% at 2.9 secs
task 647 out of 861 done 75% at 3.0 secs
task 696 out of 861 done 80% at 3.2 secs
task 741 out of 861 done 86% at 3.2 secs
task 779 out of 861 done 90% at 3.3 secs
task 825 out of 861 done 95% at 3.5 secs
task 862 out of 861 done 100% at 3.5 secs
commencing triples evaluation - blocking 1
ccsd(t): done 1 out of 83 progress: 1.2%
ccsd(t): done 2 out of 83 progress: 2.4%
ccsd(t): done 3 out of 83 progress: 3.6%
ccsd(t): done 4 out of 83 progress: 4.8%
ccsd(t): done 5 out of 83 progress: 6.0%
ccsd(t): done 6 out of 83 progress: 7.2%
ccsd(t): done 7 out of 83 progress: 8.4%
ccsd(t): done 8 out of 83 progress: 9.6%
ccsd(t): done 9 out of 83 progress: 10.8%
ccsd(t): done 10 out of 83 progress: 12.0%
ccsd(t): done 11 out of 83 progress: 13.3%
ccsd(t): done 12 out of 83 progress: 14.5%
ccsd(t): done 13 out of 83 progress: 15.7%
ccsd(t): done 14 out of 83 progress: 16.9%
ccsd(t): done 15 out of 83 progress: 18.1%
ccsd(t): done 16 out of 83 progress: 19.3%
ccsd(t): done 17 out of 83 progress: 20.5%
ccsd(t): done 18 out of 83 progress: 21.7%
ccsd(t): done 19 out of 83 progress: 22.9%
ccsd(t): done 20 out of 83 progress: 24.1%
ccsd(t): done 21 out of 83 progress: 25.3%
ccsd(t): done 22 out of 83 progress: 26.5%
ccsd(t): done 23 out of 83 progress: 27.7%
ccsd(t): done 24 out of 83 progress: 28.9%
ccsd(t): done 25 out of 83 progress: 30.1%
ccsd(t): done 26 out of 83 progress: 31.3%
ccsd(t): done 27 out of 83 progress: 32.5%
ccsd(t): done 28 out of 83 progress: 33.7%
ccsd(t): done 29 out of 83 progress: 34.9%
ccsd(t): done 30 out of 83 progress: 36.1%
ccsd(t): done 31 out of 83 progress: 37.3%
ccsd(t): done 32 out of 83 progress: 38.6%
ccsd(t): done 33 out of 83 progress: 39.8%
ccsd(t): done 34 out of 83 progress: 41.0%
ccsd(t): done 35 out of 83 progress: 42.2%
ccsd(t): done 36 out of 83 progress: 43.4%
ccsd(t): done 37 out of 83 progress: 44.6%
ccsd(t): done 38 out of 83 progress: 45.8%
ccsd(t): done 39 out of 83 progress: 47.0%
ccsd(t): done 40 out of 83 progress: 48.2%
ccsd(t): done 41 out of 83 progress: 49.4%
ccsd(t): done 42 out of 83 progress: 50.6%
ccsd(t): done 43 out of 83 progress: 51.8%
ccsd(t): done 44 out of 83 progress: 53.0%
ccsd(t): done 45 out of 83 progress: 54.2%
ccsd(t): done 46 out of 83 progress: 55.4%
ccsd(t): done 47 out of 83 progress: 56.6%
ccsd(t): done 48 out of 83 progress: 57.8%
ccsd(t): done 49 out of 83 progress: 59.0%
ccsd(t): done 50 out of 83 progress: 60.2%
ccsd(t): done 51 out of 83 progress: 61.4%
ccsd(t): done 52 out of 83 progress: 62.7%
ccsd(t): done 53 out of 83 progress: 63.9%
ccsd(t): done 54 out of 83 progress: 65.1%
ccsd(t): done 55 out of 83 progress: 66.3%
ccsd(t): done 56 out of 83 progress: 67.5%
ccsd(t): done 57 out of 83 progress: 68.7%
ccsd(t): done 58 out of 83 progress: 69.9%
ccsd(t): done 59 out of 83 progress: 71.1%
ccsd(t): done 60 out of 83 progress: 72.3%
ccsd(t): done 61 out of 83 progress: 73.5%
ccsd(t): done 62 out of 83 progress: 74.7%
ccsd(t): done 63 out of 83 progress: 75.9%
ccsd(t): done 64 out of 83 progress: 77.1%
ccsd(t): done 65 out of 83 progress: 78.3%
ccsd(t): done 66 out of 83 progress: 79.5%
ccsd(t): done 67 out of 83 progress: 80.7%
ccsd(t): done 68 out of 83 progress: 81.9%
ccsd(t): done 69 out of 83 progress: 83.1%
ccsd(t): done 70 out of 83 progress: 84.3%
ccsd(t): done 71 out of 83 progress: 85.5%
ccsd(t): done 72 out of 83 progress: 86.7%
ccsd(t): done 73 out of 83 progress: 88.0%
ccsd(t): done 74 out of 83 progress: 89.2%
ccsd(t): done 75 out of 83 progress: 90.4%
ccsd(t): done 76 out of 83 progress: 91.6%
ccsd(t): done 77 out of 83 progress: 92.8%
ccsd(t): done 78 out of 83 progress: 94.0%
ccsd(t): done 79 out of 83 progress: 95.2%
ccsd(t): done 80 out of 83 progress: 96.4%
ccsd(t): done 81 out of 83 progress: 97.6%
ccsd(t): done 82 out of 83 progress: 98.8%
ccsd(t): done 83 out of 83 progress: 100.0%
Time for integral evaluation pass 1 3.60
Time for triples evaluation pass 1 10.63
pseudo-e(mp4) -0.23834337424050E-01
pseudo-e(mp5) 0.14719285915706E-02
e(t) -0.22362408832479E-01
--------------
CCSD(T) Energy
--------------
Reference energy: -956.785361196381359
CCSD corr. energy: -0.473983450087805
T(CCSD) corr. energy: -0.023834337424050
Total CCSD+T(CCSD) energy: -957.283178983893208
CCSD corr. energy: -0.473983450087805
(T) corr. energy: -0.022362408832479
Total CCSD(T) energy: -957.281707055301695
routine calls cpu(0) cpu-min cpu-ave cpu-max i/o
aoccsd 1 0.05 0.05 0.05 0.05 0.00
iterdrv 1 0.10 0.10 0.10 0.10 0.00
pampt 13 0.22 0.22 0.22 0.22 0.00
t2pm 13 0.81 0.81 0.81 0.81 0.00
sxy 13 0.55 0.22 0.43 0.55 0.00
ints 90251 0.69 0.64 0.67 0.69 0.00
f_write 216 0.02 0.02 0.02 0.04 0.00
t2eri 1404 3.63 3.16 3.48 3.63 0.00
idx2 1404 5.91 5.91 6.21 6.85 0.00
idx34 13 0.08 0.07 0.07 0.08 0.00
ht2pm 13 0.20 0.20 0.20 0.20 0.00
itm 13 21.91 21.91 21.91 21.91 0.00
pdiis 13 0.01 0.01 0.01 0.01 0.00
r_read 1296 0.24 0.16 0.24 0.26 0.00
triples 1 0.00 0.00 0.00 0.00 0.00
rdtrpo 1 0.02 0.02 0.02 0.02 0.00
trpmos 1 3.60 3.60 3.60 3.60 0.00
trpdrv 1 5.09 5.00 5.26 5.48 0.00
dovvv 8640 4.16 3.86 4.02 4.18 0.00
doooo 8640 0.77 0.72 0.75 0.78 0.00
tengy 7776 0.60 0.55 0.58 0.65 0.00
Total 48.66 48.66 48.66 48.66 0.00
Task times cpu: 53.0s wall: 53.0s
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: 558 558 3.99e+04 5.36e+04 4.31e+05 0 0 1.19e+04
number of processes/call 9.56e+13 -1.09e+14 9.16e+12 0.00e+00 0.00e+00
bytes total: 1.24e+09 2.90e+08 8.30e+08 0.00e+00 0.00e+00 9.52e+04
bytes remote: 6.36e+08 1.16e+08 6.27e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 25455464 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 41
current total bytes 0 0
maximum total bytes 30438760 850152232
maximum total K-bytes 30439 850153
maximum total M-bytes 31 851
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 53.1s wall: 53.1s
##################### end nwoutput #######################
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Link to EMSL Arrows API
More information about EMSL Arrows
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.