/usr/share/psi/databases/HSG.py is in psi4-data 1:0.3-5.
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#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
"""
| Database (Merz) of interaction energies for bimolecular complexes from protein-indinavir reaction site.
| Geometries from and original reference energies from Faver et al. JCTC 7 790 (2011).
| Revised reference interaction energies (HSGA) from Marshall et al. JCP 135 194102 (2011).
- **cp** ``'off'`` || ``'on'``
- **rlxd** ``'off'``
- **benchmark**
- ``'HSG0'`` Faver et al. JCTC 7 790 (2011).
- |dl| ``'HSGA'`` |dr| Marshall et al. JCP 135 194102 (2011).
- **subset**
- ``'small'``
- ``'large'``
"""
import qcdb
# <<< HSG Database Module >>>
dbse = 'HSG'
# <<< Database Memobers >>>
HRXN = range(1, 22)
HRXN_SM = [6, 15]
HRXN_LG = [14]
# <<< Chemical Systems Involved >>>
RXNM = {} # reaction matrix of reagent contributions per reaction
ACTV = {} # order of active reagents per reaction
ACTV_CP = {} # order of active reagents per counterpoise-corrected reaction
ACTV_SA = {} # order of active reagents for non-supramolecular calculations
for rxn in HRXN:
RXNM[ '%s-%s' % (dbse, rxn)] = {'%s-%s-dimer' % (dbse, rxn) : +1,
'%s-%s-monoA-CP' % (dbse, rxn) : -1,
'%s-%s-monoB-CP' % (dbse, rxn) : -1,
'%s-%s-monoA-unCP' % (dbse, rxn) : -1,
'%s-%s-monoB-unCP' % (dbse, rxn) : -1 }
ACTV_SA['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn) ]
ACTV_CP['%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-CP' % (dbse, rxn),
'%s-%s-monoB-CP' % (dbse, rxn) ]
ACTV[ '%s-%s' % (dbse, rxn)] = ['%s-%s-dimer' % (dbse, rxn),
'%s-%s-monoA-unCP' % (dbse, rxn),
'%s-%s-monoB-unCP' % (dbse, rxn) ]
# <<< Reference Values >>>
BIND = {}
# Original publication
BIND_HSG0 = {}
BIND_HSG0['%s-%s' % (dbse, 1)] = -0.519
BIND_HSG0['%s-%s' % (dbse, 2)] = -2.181
BIND_HSG0['%s-%s' % (dbse, 3)] = -2.451
BIND_HSG0['%s-%s' % (dbse, 4)] = -16.445
BIND_HSG0['%s-%s' % (dbse, 5)] = -18.984
BIND_HSG0['%s-%s' % (dbse, 6)] = -6.009
BIND_HSG0['%s-%s' % (dbse, 7)] = -3.301
BIND_HSG0['%s-%s' % (dbse, 8)] = -0.554
BIND_HSG0['%s-%s' % (dbse, 9)] = -5.038
BIND_HSG0['%s-%s' % (dbse, 10)] = -7.532
BIND_HSG0['%s-%s' % (dbse, 11)] = -6.279
BIND_HSG0['%s-%s' % (dbse, 12)] = 0.305
BIND_HSG0['%s-%s' % (dbse, 13)] = -2.087
BIND_HSG0['%s-%s' % (dbse, 14)] = -1.376
BIND_HSG0['%s-%s' % (dbse, 15)] = -0.853
BIND_HSG0['%s-%s' % (dbse, 16)] = -1.097
BIND_HSG0['%s-%s' % (dbse, 17)] = -1.504
BIND_HSG0['%s-%s' % (dbse, 18)] = -0.473
BIND_HSG0['%s-%s' % (dbse, 19)] = -1.569
BIND_HSG0['%s-%s' % (dbse, 20)] = 0.391
BIND_HSG0['%s-%s' % (dbse, 21)] = -9.486
# Current revision
BIND_HSGA = {}
BIND_HSGA['%s-%s' % (dbse, 1)] = -0.518
BIND_HSGA['%s-%s' % (dbse, 2)] = -2.283
BIND_HSGA['%s-%s' % (dbse, 3)] = -2.478
BIND_HSGA['%s-%s' % (dbse, 4)] = -16.526
BIND_HSGA['%s-%s' % (dbse, 5)] = -19.076
BIND_HSGA['%s-%s' % (dbse, 6)] = -5.998
BIND_HSGA['%s-%s' % (dbse, 7)] = -3.308
BIND_HSGA['%s-%s' % (dbse, 8)] = -0.581
BIND_HSGA['%s-%s' % (dbse, 9)] = -5.066
BIND_HSGA['%s-%s' % (dbse, 10)] = -7.509
BIND_HSGA['%s-%s' % (dbse, 11)] = -6.274
BIND_HSGA['%s-%s' % (dbse, 12)] = 0.302
BIND_HSGA['%s-%s' % (dbse, 13)] = -2.103
BIND_HSGA['%s-%s' % (dbse, 14)] = -1.378
BIND_HSGA['%s-%s' % (dbse, 15)] = -0.856
BIND_HSGA['%s-%s' % (dbse, 16)] = -1.100
BIND_HSGA['%s-%s' % (dbse, 17)] = -1.534
BIND_HSGA['%s-%s' % (dbse, 18)] = -0.472
BIND_HSGA['%s-%s' % (dbse, 19)] = -1.598
BIND_HSGA['%s-%s' % (dbse, 20)] = 0.378
BIND_HSGA['%s-%s' % (dbse, 21)] = -9.538
# Set default
BIND = BIND_HSGA
# <<< Coment Lines >>>
TAGL = {}
TAGL['%s-%s' % (dbse, 1)] = 'ala29-big'
TAGL['%s-%s-dimer' % (dbse, 1)] = 'ala29-big'
TAGL['%s-%s-monoA-CP' % (dbse, 1)] = 'indinavir from ala29-big'
TAGL['%s-%s-monoB-CP' % (dbse, 1)] = 'alanine from ala29-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 1)] = 'indinavir from ala29-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 1)] = 'alanine from ala29-big'
TAGL['%s-%s' % (dbse, 2)] = 'ala128-small'
TAGL['%s-%s-dimer' % (dbse, 2)] = 'ala128-small'
TAGL['%s-%s-monoA-CP' % (dbse, 2)] = 'alanine from ala128-small'
TAGL['%s-%s-monoB-CP' % (dbse, 2)] = 'indinavir from ala128-small'
TAGL['%s-%s-monoA-unCP' % (dbse, 2)] = 'alanine from ala128-small'
TAGL['%s-%s-monoB-unCP' % (dbse, 2)] = 'indinavir from ala128-small'
TAGL['%s-%s' % (dbse, 3)] = 'arg8'
TAGL['%s-%s-dimer' % (dbse, 3)] = 'arg8'
TAGL['%s-%s-monoA-CP' % (dbse, 3)] = 'arginine from arg8'
TAGL['%s-%s-monoB-CP' % (dbse, 3)] = 'indinavir from arg8'
TAGL['%s-%s-monoA-unCP' % (dbse, 3)] = 'arginine from arg8'
TAGL['%s-%s-monoB-unCP' % (dbse, 3)] = 'indinavir from arg8'
TAGL['%s-%s' % (dbse, 4)] = 'ash26-asp125'
TAGL['%s-%s-dimer' % (dbse, 4)] = 'ash26-asp125'
TAGL['%s-%s-monoA-CP' % (dbse, 4)] = 'aspartic acid from ash26-asp125'
TAGL['%s-%s-monoB-CP' % (dbse, 4)] = 'indinavir from ash26-asp125'
TAGL['%s-%s-monoA-unCP' % (dbse, 4)] = 'aspartic acid from ash26-asp125'
TAGL['%s-%s-monoB-unCP' % (dbse, 4)] = 'indinavir from ash26-asp125'
TAGL['%s-%s' % (dbse, 5)] = 'asp129-big'
TAGL['%s-%s-dimer' % (dbse, 5)] = 'asp129-big'
TAGL['%s-%s-monoA-CP' % (dbse, 5)] = 'aspartic acid from asp129-big'
TAGL['%s-%s-monoB-CP' % (dbse, 5)] = 'indinavir from asp129-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 5)] = 'aspartic acid from asp129-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 5)] = 'indinavir from asp129-big'
TAGL['%s-%s' % (dbse, 6)] = 'asp130'
TAGL['%s-%s-dimer' % (dbse, 6)] = 'asp130'
TAGL['%s-%s-monoA-CP' % (dbse, 6)] = 'aspartic acid from asp130'
TAGL['%s-%s-monoB-CP' % (dbse, 6)] = 'indinavir from asp130'
TAGL['%s-%s-monoA-unCP' % (dbse, 6)] = 'aspartic acid from asp130'
TAGL['%s-%s-monoB-unCP' % (dbse, 6)] = 'indinavir from asp130'
TAGL['%s-%s' % (dbse, 7)] = 'gly28-big'
TAGL['%s-%s-dimer' % (dbse, 7)] = 'gly28-big'
TAGL['%s-%s-monoA-CP' % (dbse, 7)] = 'glycine from gly28-big'
TAGL['%s-%s-monoB-CP' % (dbse, 7)] = 'indinavir from gly28-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 7)] = 'glycine from gly28-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 7)] = 'indinavir from gly28-big'
TAGL['%s-%s' % (dbse, 8)] = 'gly50-ring-big'
TAGL['%s-%s-dimer' % (dbse, 8)] = 'gly50-ring-big'
TAGL['%s-%s-monoA-CP' % (dbse, 8)] = 'glycine from gly50-ring-big'
TAGL['%s-%s-monoB-CP' % (dbse, 8)] = 'indinavir from gly50-ring-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 8)] = 'glycine from gly50-ring-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 8)] = 'indinavir from gly50-ring-big'
TAGL['%s-%s' % (dbse, 9)] = 'gly50-v1'
TAGL['%s-%s-dimer' % (dbse, 9)] = 'gly50-v1'
TAGL['%s-%s-monoA-CP' % (dbse, 9)] = 'glycine from gly50-v1'
TAGL['%s-%s-monoB-CP' % (dbse, 9)] = 'indinavir from gly50-v1'
TAGL['%s-%s-monoA-unCP' % (dbse, 9)] = 'glycine from gly50-v1'
TAGL['%s-%s-monoB-unCP' % (dbse, 9)] = 'indinavir from gly50-v1'
TAGL['%s-%s' % (dbse, 10)] = 'gly127'
TAGL['%s-%s-dimer' % (dbse, 10)] = 'gly127'
TAGL['%s-%s-monoA-CP' % (dbse, 10)] = 'indinavir from gly127'
TAGL['%s-%s-monoB-CP' % (dbse, 10)] = 'glycine from gly127'
TAGL['%s-%s-monoA-unCP' % (dbse, 10)] = 'indinavir from gly127'
TAGL['%s-%s-monoB-unCP' % (dbse, 10)] = 'glycine from gly127'
TAGL['%s-%s' % (dbse, 11)] = 'gly148'
TAGL['%s-%s-dimer' % (dbse, 11)] = 'gly148'
TAGL['%s-%s-monoA-CP' % (dbse, 11)] = 'glycine from gly148'
TAGL['%s-%s-monoB-CP' % (dbse, 11)] = 'indinavir from gly148'
TAGL['%s-%s-monoA-unCP' % (dbse, 11)] = 'glycine from gly148'
TAGL['%s-%s-monoB-unCP' % (dbse, 11)] = 'indinavir from gly148'
TAGL['%s-%s' % (dbse, 12)] = 'ile48-big'
TAGL['%s-%s-dimer' % (dbse, 12)] = 'ile48-big'
TAGL['%s-%s-monoA-CP' % (dbse, 12)] = 'isoleucine from ile48-big'
TAGL['%s-%s-monoB-CP' % (dbse, 12)] = 'indinavir from ile48-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 12)] = 'isoleucine from ile48-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 12)] = 'indinavir from ile48-big'
TAGL['%s-%s' % (dbse, 13)] = 'ile147'
TAGL['%s-%s-dimer' % (dbse, 13)] = 'ile147'
TAGL['%s-%s-monoA-CP' % (dbse, 13)] = 'isoleucine from ile147'
TAGL['%s-%s-monoB-CP' % (dbse, 13)] = 'indinavir from ile147'
TAGL['%s-%s-monoA-unCP' % (dbse, 13)] = 'isoleucine from ile147'
TAGL['%s-%s-monoB-unCP' % (dbse, 13)] = 'indinavir from ile147'
TAGL['%s-%s' % (dbse, 14)] = 'ile150-big'
TAGL['%s-%s-dimer' % (dbse, 14)] = 'ile150-big'
TAGL['%s-%s-monoA-CP' % (dbse, 14)] = 'isoleucine from ile150-big'
TAGL['%s-%s-monoB-CP' % (dbse, 14)] = 'indinavir from ile150-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 14)] = 'isoleucine from ile150-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 14)] = 'indinavir from ile150-big'
TAGL['%s-%s' % (dbse, 15)] = 'ile184'
TAGL['%s-%s-dimer' % (dbse, 15)] = 'ile184'
TAGL['%s-%s-monoA-CP' % (dbse, 15)] = 'isoleucine from ile184'
TAGL['%s-%s-monoB-CP' % (dbse, 15)] = 'indinavir from ile184'
TAGL['%s-%s-monoA-unCP' % (dbse, 15)] = 'isoleucine from ile184'
TAGL['%s-%s-monoB-unCP' % (dbse, 15)] = 'indinavir from ile184'
TAGL['%s-%s' % (dbse, 16)] = 'leu23-big'
TAGL['%s-%s-dimer' % (dbse, 16)] = 'leu23-big'
TAGL['%s-%s-monoA-CP' % (dbse, 16)] = 'leucine from leu23-big'
TAGL['%s-%s-monoB-CP' % (dbse, 16)] = 'indinavir from leu23-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 16)] = 'leucine from leu23-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 16)] = 'indinavir from leu23-big'
TAGL['%s-%s' % (dbse, 17)] = 'pro181'
TAGL['%s-%s-dimer' % (dbse, 17)] = 'pro181'
TAGL['%s-%s-monoA-CP' % (dbse, 17)] = 'proline from pro181'
TAGL['%s-%s-monoB-CP' % (dbse, 17)] = 'indinavir from pro181'
TAGL['%s-%s-monoA-unCP' % (dbse, 17)] = 'proline from pro181'
TAGL['%s-%s-monoB-unCP' % (dbse, 17)] = 'indinavir from pro181'
TAGL['%s-%s' % (dbse, 18)] = 'val33-big'
TAGL['%s-%s-dimer' % (dbse, 18)] = 'val33-big'
TAGL['%s-%s-monoA-CP' % (dbse, 18)] = 'valine from val33-big'
TAGL['%s-%s-monoB-CP' % (dbse, 18)] = 'indinavir from val33-big'
TAGL['%s-%s-monoA-unCP' % (dbse, 18)] = 'valine from val33-big'
TAGL['%s-%s-monoB-unCP' % (dbse, 18)] = 'indinavir from val33-big'
TAGL['%s-%s' % (dbse, 19)] = 'val83'
TAGL['%s-%s-dimer' % (dbse, 19)] = 'val83'
TAGL['%s-%s-monoA-CP' % (dbse, 19)] = 'valine from val83'
TAGL['%s-%s-monoB-CP' % (dbse, 19)] = 'indinavir from val83'
TAGL['%s-%s-monoA-unCP' % (dbse, 19)] = 'valine from val83'
TAGL['%s-%s-monoB-unCP' % (dbse, 19)] = 'indinavir from val83'
TAGL['%s-%s' % (dbse, 20)] = 'val132'
TAGL['%s-%s-dimer' % (dbse, 20)] = 'val132'
TAGL['%s-%s-monoA-CP' % (dbse, 20)] = 'valine from val132'
TAGL['%s-%s-monoB-CP' % (dbse, 20)] = 'indinavir from val132'
TAGL['%s-%s-monoA-unCP' % (dbse, 20)] = 'valine from val132'
TAGL['%s-%s-monoB-unCP' % (dbse, 20)] = 'indinavir from val132'
TAGL['%s-%s' % (dbse, 21)] = 'wat200'
TAGL['%s-%s-dimer' % (dbse, 21)] = 'wat200'
TAGL['%s-%s-monoA-CP' % (dbse, 21)] = 'water from wat200'
TAGL['%s-%s-monoB-CP' % (dbse, 21)] = 'indinavir from wat200'
TAGL['%s-%s-monoA-unCP' % (dbse, 21)] = 'water from wat200'
TAGL['%s-%s-monoB-unCP' % (dbse, 21)] = 'indinavir from wat200'
# <<< Geometry Specification Strings >>>
GEOS = {}
GEOS['%s-%s-dimer' % (dbse, '1')] = qcdb.Molecule("""
0 1
C 13.03200 29.07900 6.986000
H 12.30800 29.25100 7.790000
H 13.47200 28.08100 7.080000
H 13.82700 29.84100 7.035000
H 12.50772 29.16746 6.023030
--
0 1
C 10.60200 24.81800 6.466000
O 10.95600 23.84000 7.103000
N 10.17800 25.94300 7.070000
C 10.09100 26.25600 8.476000
C 9.372000 27.59000 8.640000
C 11.44600 26.35600 9.091000
C 9.333000 25.25000 9.282000
H 9.874000 26.68900 6.497000
H 9.908000 28.37100 8.093000
H 8.364000 27.46400 8.233000
H 9.317000 27.84600 9.706000
H 9.807000 24.28200 9.160000
H 9.371000 25.57400 10.32900
H 8.328000 25.26700 8.900000
H 11.28800 26.57600 10.14400
H 11.97000 27.14900 8.585000
H 11.93200 25.39300 8.957000
H 10.61998 24.85900 5.366911
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '2')] = qcdb.Molecule("""
0 1
C 18.71400 22.19500 2.742000
H 18.37900 21.58700 3.577000
C 17.68800 22.11500 1.586000
H 17.61600 21.07600 1.227000
H 16.69600 22.44400 1.940000
H 18.00000 22.76400 0.747000
H 18.77673 23.23495 3.094948
H 19.70954 21.82087 2.461043
--
0 1
C 16.65000 19.51600 5.550000
C 18.05900 18.95300 5.945000
O 19.08300 19.90900 5.610000
C 18.24000 17.70600 5.049000
C 17.41000 17.97200 3.810000
C 17.48600 17.37200 2.527000
C 16.60600 17.86100 1.547000
C 15.70300 18.89200 1.854000
C 15.65400 19.47000 3.123000
C 16.51300 18.99700 4.107000
H 15.85600 19.11800 6.209000
H 18.17800 18.65700 6.992000
H 17.85200 16.83600 5.584000
H 19.29200 17.55300 4.850000
H 18.19800 16.55200 2.242000
H 16.61400 17.45600 0.523000
H 15.03200 19.27500 1.092000
H 14.96900 20.29200 3.327000
H 19.96600 19.54000 5.876000
H 16.54908 20.59917 5.712962
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '3')] = qcdb.Molecule("""
1 1
C 23.73500 21.90400 8.645000
H 24.33900 21.64000 9.515000
H 23.04400 22.70000 8.945000
N 22.96900 20.71700 8.247000
H 22.85100 20.56200 7.249000
C 22.40300 19.85100 9.070000
N 22.40300 20.05000 10.36600
H 22.82700 20.88300 10.74700
H 21.93200 19.41900 10.98100
N 21.82000 18.77600 8.615000
H 21.76800 18.61500 7.604000
H 21.33700 18.14400 9.214000
H 24.38340 22.25566 7.828969
--
0 1
C 16.73700 21.75300 8.985000
C 18.06300 21.93100 8.570000
C 19.04400 21.01900 8.966000
C 18.68400 19.93600 9.775000
C 17.35900 19.76800 10.19300
C 16.38200 20.67900 9.796000
H 15.33000 20.56400 10.09500
H 17.07400 18.92500 10.82100
H 19.43700 19.21300 10.07200
H 20.08100 21.14800 8.627000
H 18.32800 22.76900 7.913000
H 15.93631 22.42849 8.649437
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '4')] = qcdb.Molecule("""
-1 1
C 17.05600 28.65300 6.834000
H 17.72900 28.22900 7.569000
H 16.32100 29.27500 7.342000
C 16.35100 27.45400 6.256000
O 16.17800 26.43900 6.902000
O 15.98200 27.55700 4.965000
H 15.73800 26.67800 4.650000
C 16.27300 25.57900 0.088000
H 16.75700 24.66100 -0.278000
H 15.39700 25.75100 -0.577000
C 15.87600 25.38300 1.569000
O 16.42900 26.07300 2.466000
O 14.98200 24.56700 1.861000
H 17.61665 29.26091 6.108662
H 16.97158 26.42544 0.013713047
--
0 1
C 14.25800 24.02900 5.093000
O 15.51000 24.53800 4.641000
H 15.42000 24.70300 3.667000
H 14.02700 23.02800 4.754000
H 13.45976 24.69373 4.731124
H 14.36576 23.85731 6.174161
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '5')] = qcdb.Molecule("""
-1 1
C 18.71400 22.19500 2.742000
H 18.37900 21.58700 3.577000
C 20.10300 21.67300 2.350000
O 20.78600 22.26500 1.513000
N 20.55800 20.55500 2.927000
H 20.07200 20.11800 3.686000
C 21.79700 19.92300 2.527000
H 22.55800 20.68900 2.504000
C 22.17900 18.80900 3.507000
H 21.42700 18.01600 3.405000
H 23.13400 18.39700 3.140000
C 22.26300 19.27700 4.986000
O 23.05600 20.18800 5.322000
O 21.52500 18.75500 5.855000
H 21.73715 19.49687 1.514662
H 18.77673 23.23495 3.094948
H 17.98479 22.13814 1.920400
--
0 1
C 18.05900 18.95300 5.945000
H 18.17800 18.65700 6.992000
O 19.08300 19.90900 5.610000
H 19.96600 19.54000 5.876000
H 17.07047 19.34799 5.667876
H 18.18777 18.06583 5.307547
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '6')] = qcdb.Molecule("""
-1 1
C 20.08800 16.66100 -0.398000
H 19.04500 16.60200 -0.082000
H 20.18300 16.24400 -1.387000
C 20.90200 15.70700 0.505000
O 21.91000 15.13700 0.031000
O 20.37700 15.22700 1.542000
H 20.29988 17.73389 -0.5163442
--
0 1
C 17.41000 17.97200 3.810000
C 17.48600 17.37200 2.527000
C 16.60600 17.86100 1.547000
C 15.70300 18.89200 1.854000
C 15.65400 19.47000 3.123000
C 16.51300 18.99700 4.107000
H 18.19800 16.55200 2.242000
H 16.61400 17.45600 0.523000
H 15.03200 19.27500 1.092000
H 14.96900 20.29200 3.327000
H 16.61088 19.36781 5.137980
H 18.01270 17.77884 4.709692
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '7')] = qcdb.Molecule("""
0 1
C 15.27800 30.38900 2.305000
O 14.37900 30.99200 1.712000
N 15.20400 29.08900 2.640000
H 15.90100 28.63400 3.249000
C 14.02400 28.31500 2.332000
H 13.65700 28.66700 1.375000
H 14.32500 27.27400 2.236000
C 12.93200 28.48000 3.398000
O 11.76000 28.20200 3.138000
N 13.27200 28.98600 4.593000
H 14.23600 29.23200 4.806000
H 12.53585 29.15009 5.393723
H 16.18758 30.94244 2.581356
--
0 1
C 14.25800 24.02900 5.093000
O 15.51000 24.53800 4.641000
C 13.12200 24.97500 4.578000
N 11.86200 24.24500 4.359000
C 11.78200 23.78100 2.948000
C 10.62700 24.87500 4.938000
H 15.42000 24.70300 3.667000
H 14.02700 23.02800 4.754000
H 12.93300 25.79400 5.257000
H 13.40100 25.40500 3.596000
H 10.49500 25.96800 4.694000
H 12.00900 24.60600 2.286000
H 12.53400 23.01100 2.841000
H 10.60902 24.83400 6.037089
H 9.792144 24.23767 4.611163
H 10.82891 23.34622 2.612456
H 14.36576 23.85731 6.174161
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '8')] = qcdb.Molecule("""
0 1
C 4.290000 24.10300 10.08600
O 4.354000 23.13400 10.84900
N 4.507000 24.01000 8.777000
H 4.471000 24.81400 8.166000
C 4.858000 22.75500 8.154000
H 4.799000 21.96700 8.885000
H 4.136000 22.58200 7.364000
C 6.276000 22.76600 7.611000
O 6.647000 23.71300 6.921000
N 7.066000 21.74000 7.938000
H 6.754000 21.01200 8.573000
H 4.054781 25.09671 10.49492
H 8.028304 21.54906 7.440493
--
0 1
C 6.218000 24.82200 2.171000
C 6.715000 23.76400 2.930000
C 5.918000 23.22600 3.934000
C 4.663000 23.78000 4.166000
C 4.226000 24.84700 3.389000
N 4.990000 25.38300 2.391000
H 6.798000 25.19700 1.318000
H 3.211000 25.24700 3.575000
H 4.018000 23.38100 4.943000
H 6.274000 22.37100 4.504000
H 7.673767 23.27955 2.693205
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '9')] = qcdb.Molecule("""
0 1
N 9.334000 19.62700 6.121000
H 10.08000 19.74000 6.781000
C 8.252000 20.39100 6.228000
O 7.244000 20.21700 5.545000
C 8.331000 21.48900 7.284000
H 8.671000 22.40300 6.814000
H 9.046000 21.19200 8.047000
N 7.066000 21.74000 7.938000
H 6.754000 21.01200 8.573000
O 6.647000 23.71300 6.921000
C 6.276000 22.76600 7.611000
H 9.495216 18.80266 5.410733
H 5.248769 22.75803 8.004361
--
0 1
C 10.62700 24.87500 4.938000
C 10.60200 24.81800 6.466000
O 10.95600 23.84000 7.103000
N 10.17800 25.94300 7.070000
C 10.09100 26.25600 8.476000
H 9.874000 26.68900 6.497000
H 10.49500 25.96800 4.694000
H 11.53119 24.41376 4.514093
H 9.792144 24.23767 4.611163
H 9.533425 25.51600 9.068883
H 9.572130 27.21869 8.594352
H 11.09040 26.32976 8.929603
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '10')] = qcdb.Molecule("""
0 1
C 18.71400 22.19500 2.742000
H 18.37900 21.58700 3.577000
N 18.79700 23.57100 3.209000
H 18.86300 24.28300 2.488000
C 18.84100 23.91000 4.508000
O 18.83700 23.07300 5.410000
C 18.95700 25.38900 4.894000
H 18.06200 25.68500 5.433000
H 19.81900 25.52500 5.542000
H 19.09001 26.05938 4.032084
H 19.70954 21.82087 2.461043
H 17.98479 22.13814 1.920400
--
0 1
C 16.65000 19.51600 5.550000
H 15.85600 19.11800 6.209000
H 17.38100 21.50400 5.804000
N 16.51500 20.96500 5.768000
C 15.41800 21.48800 6.353000
O 14.37000 20.87200 6.467000
C 15.57100 22.84700 6.986000
H 16.50000 23.29500 6.652000
H 14.74390 23.51764 6.710063
H 15.61789 22.72907 8.078654
H 17.63853 19.12101 5.827124
H 16.55212 19.14519 4.519021
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '11')] = qcdb.Molecule("""
0 1
C 14.75600 16.28200 8.071000
O 15.85100 16.84300 8.024000
N 13.59000 16.92100 8.167000
H 12.70700 16.41600 8.193000
C 13.49400 18.33500 8.443000
H 14.48600 18.75400 8.594000
H 13.03600 18.80900 7.582000
C 12.63300 18.57700 9.678000
O 12.60000 17.78900 10.62400
N 11.87400 19.66100 9.642000
H 11.86900 20.24000 8.807000
H 14.71385 15.18329 8.038301
H 11.09386 19.92029 10.37286
--
0 1
C 16.65000 19.51600 5.550000
N 16.51500 20.96500 5.768000
H 17.38100 21.50400 5.804000
H 15.85600 19.11800 6.209000
C 15.41800 21.48800 6.353000
O 14.37000 20.87200 6.467000
C 15.57100 22.84700 6.986000
H 16.50000 23.29500 6.652000
H 14.74390 23.51764 6.710063
H 15.61789 22.72907 8.078654
H 17.63853 19.12101 5.827124
H 16.55212 19.14519 4.519021
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '12')] = qcdb.Molecule("""
0 1
C 5.250000 26.25800 10.94600
H 5.928000 26.22800 10.10000
C 5.965000 25.62100 12.14400
H 5.388000 25.81100 13.04900
H 6.001000 24.53800 11.98600
C 7.381000 26.17300 12.29600
H 7.851000 25.68400 13.15200
H 7.950000 25.96300 11.38000
H 7.328000 27.25600 12.46000
H 4.327890 25.69684 10.73431
H 4.991234 27.31620 11.09851
--
0 1
C 10.60200 24.81800 6.466000
O 10.95600 23.84000 7.103000
N 10.17800 25.94300 7.070000
C 10.09100 26.25600 8.476000
C 9.372000 27.59000 8.640000
C 11.44600 26.35600 9.091000
C 9.333000 25.25000 9.282000
H 9.874000 26.68900 6.497000
H 9.908000 28.37100 8.093000
H 8.364000 27.46400 8.233000
H 9.317000 27.84600 9.706000
H 9.807000 24.28200 9.160000
H 9.371000 25.57400 10.32900
H 8.328000 25.26700 8.900000
H 11.28800 26.57600 10.14400
H 11.97000 27.14900 8.585000
H 11.93200 25.39300 8.957000
H 10.61998 24.85900 5.366911
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '13')] = qcdb.Molecule("""
0 1
C 16.05600 13.91300 3.701000
H 16.15900 14.95600 4.033000
C 17.23700 13.52900 2.786000
H 17.24200 14.19600 1.903000
H 18.17200 13.64500 3.338000
H 17.11900 12.49000 2.453000
C 14.73500 13.74900 2.932000
H 14.59700 12.70200 2.661000
H 13.89800 14.05900 3.553000
C 14.73600 14.57900 1.670000
H 13.78900 14.41800 1.168000
H 14.86200 15.62400 1.955000
H 15.57300 14.24500 1.050000
H 16.03595 13.25839 4.584791
--
0 1
C 16.51300 18.99700 4.107000
C 17.41000 17.97200 3.810000
C 17.48600 17.37200 2.527000
C 16.60600 17.86100 1.547000
C 15.70300 18.89200 1.854000
C 15.65400 19.47000 3.123000
H 14.96900 20.29200 3.327000
H 15.03200 19.27500 1.092000
H 16.61400 17.45600 0.523000
H 18.19800 16.55200 2.242000
H 18.01270 17.77884 4.709692
H 16.61088 19.36781 5.137980
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '14')] = qcdb.Molecule("""
0 1
C 10.37400 21.44300 10.31100
H 9.934000 21.48700 9.305000
C 9.280000 21.86400 11.28300
H 8.982000 22.89200 11.04700
H 8.438000 21.18400 11.17100
H 9.688000 21.81300 12.29800
C 11.56200 22.42400 10.37400
H 12.42800 21.94400 9.922000
H 11.32000 23.31700 9.801000
C 11.94400 22.85500 11.78700
H 12.79300 23.53700 11.72100
H 11.08500 23.36200 12.24600
H 12.21000 21.96700 12.37000
H 10.70966 20.41678 10.52123
--
0 1
C 10.60200 24.81800 6.466000
O 10.95600 23.84000 7.103000
N 10.17800 25.94300 7.070000
C 10.09100 26.25600 8.476000
C 9.372000 27.59000 8.640000
C 11.44600 26.35600 9.091000
C 9.333000 25.25000 9.282000
H 9.874000 26.68900 6.497000
H 9.908000 28.37100 8.093000
H 8.364000 27.46400 8.233000
H 9.317000 27.84600 9.706000
H 9.807000 24.28200 9.160000
H 9.371000 25.57400 10.32900
H 8.328000 25.26700 8.900000
H 11.28800 26.57600 10.14400
H 11.97000 27.14900 8.585000
H 11.93200 25.39300 8.957000
H 10.61998 24.85900 5.366911
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '15')] = qcdb.Molecule("""
0 1
C 12.74600 22.16800 -1.090000
H 12.81800 23.17800 -0.699000
H 11.91700 22.12800 -1.801000
C 12.43800 21.21300 0.067000
H 11.49600 21.52600 0.536000
H 12.33700 20.19000 -0.320000
H 13.25200 21.25600 0.799000
H 13.67406 21.92095 -1.626354
--
0 1
N 9.254000 23.85400 3.012000
C 11.78200 23.78100 2.948000
C 10.44700 23.17200 2.478000
N 11.86200 24.24500 4.359000
H 10.43300 22.11300 2.752000
H 10.40400 23.24700 1.396000
H 12.53400 23.01100 2.841000
H 12.00900 24.60600 2.286000
H 8.356916 23.29360 2.710019
H 9.400716 23.94588 4.098293
H 10.95781 24.70625 4.782907
H 12.80321 24.79031 4.522592
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '16')] = qcdb.Molecule("""
0 1
C 20.37500 27.13100 10.18700
H 20.77800 26.39300 10.88300
H 19.30700 27.23700 10.38300
C 20.54000 26.57700 8.773000
H 20.37800 27.33600 8.009000
C 21.95300 26.03000 8.616000
H 22.05800 25.62600 7.609000
H 22.66100 26.85500 8.771000
H 22.12100 25.24800 9.363000
C 19.49000 25.48000 8.621000
H 19.56600 25.05200 7.621000
H 19.65600 24.70700 9.381000
H 18.48800 25.92200 8.763000
H 20.85217 28.10683 10.36039
--
0 1
C 16.73700 21.75300 8.985000
C 18.06300 21.93100 8.570000
C 19.04400 21.01900 8.966000
C 18.68400 19.93600 9.775000
C 17.35900 19.76800 10.19300
C 16.38200 20.67900 9.796000
H 15.33000 20.56400 10.09500
H 17.07400 18.92500 10.82100
H 19.43700 19.21300 10.07200
H 20.08100 21.14800 8.627000
H 18.32800 22.76900 7.913000
C 15.63700 22.68100 8.524000
H 15.79700 23.65100 8.994000
H 14.68200 22.28100 8.905000
H 15.59011 22.79893 7.431346
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '17')] = qcdb.Molecule("""
0 1
C 5.679000 20.88000 0.749000
H 6.221000 21.83800 0.688000
H 4.631000 21.09600 0.905000
C 6.254000 19.97400 1.854000
H 6.621000 20.53900 2.695000
H 5.514000 19.25100 2.203000
H 7.080433 19.44257 1.359442
H 5.830258 20.31081 -0.1800558
--
0 1
C 6.715000 23.76400 2.930000
C 6.218000 24.82200 2.171000
N 4.990000 25.38300 2.391000
C 4.226000 24.84700 3.389000
C 4.663000 23.78000 4.166000
C 5.918000 23.22600 3.934000
C 8.039000 23.09500 2.603000
H 8.026000 22.11200 3.087000
H 8.096000 22.92700 1.519000
H 6.274000 22.37100 4.504000
H 4.018000 23.38100 4.943000
H 3.211000 25.24700 3.575000
H 6.798000 25.19700 1.318000
H 8.936083 23.65540 2.904981
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '18')] = qcdb.Molecule("""
0 1
C 11.54100 27.68600 13.69600
H 12.45900 27.15000 13.44600
C 10.79000 27.96500 12.40600
H 10.55700 27.01400 11.92400
H 9.879000 28.51400 12.64300
H 11.44300 28.56800 11.76200
H 10.90337 27.06487 14.34224
H 11.78789 28.62476 14.21347
--
0 1
C 10.60200 24.81800 6.466000
O 10.95600 23.84000 7.103000
N 10.17800 25.94300 7.070000
C 10.09100 26.25600 8.476000
C 9.372000 27.59000 8.640000
C 11.44600 26.35600 9.091000
C 9.333000 25.25000 9.282000
H 9.874000 26.68900 6.497000
H 9.908000 28.37100 8.093000
H 8.364000 27.46400 8.233000
H 9.317000 27.84600 9.706000
H 9.807000 24.28200 9.160000
H 9.371000 25.57400 10.32900
H 8.328000 25.26700 8.900000
H 11.28800 26.57600 10.14400
H 11.97000 27.14900 8.585000
H 11.93200 25.39300 8.957000
H 10.61998 24.85900 5.366911
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '19')] = qcdb.Molecule("""
0 1
C 18.95600 23.00600 13.42400
H 19.58200 22.11000 13.49500
C 17.99700 22.76900 12.25600
H 18.56900 22.61800 11.32900
H 17.41200 21.87100 12.48100
H 17.34100 23.63600 12.15300
C 19.86100 24.16500 13.07400
H 20.34500 23.96700 12.11700
H 19.24600 25.06600 13.01700
H 20.59800 24.25000 13.87300
H 18.44867 23.19359 14.38182
--
0 1
C 16.73700 21.75300 8.985000
C 18.06300 21.93100 8.570000
C 19.04400 21.01900 8.966000
C 18.68400 19.93600 9.775000
C 17.35900 19.76800 10.19300
C 16.38200 20.67900 9.796000
H 15.33000 20.56400 10.09500
H 17.07400 18.92500 10.82100
H 19.43700 19.21300 10.07200
H 20.08100 21.14800 8.627000
H 18.32800 22.76900 7.913000
H 15.93631 22.42849 8.649437
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '20')] = qcdb.Molecule("""
0 1
C 13.79100 17.02500 -2.243000
H 12.90600 17.67000 -2.286000
C 13.29600 15.57900 -2.178000
H 12.68500 15.45200 -1.281000
H 12.69000 15.37300 -3.075000
H 14.15900 14.91000 -2.152000
C 14.52700 17.45100 -0.990000
H 13.87200 17.32300 -0.127000
H 15.43100 16.85400 -0.884000
H 14.78900 18.51600 -1.107000
H 14.41225 17.12759 -3.144954
--
0 1
C 16.51300 18.99700 4.107000
C 17.41000 17.97200 3.810000
C 17.48600 17.37200 2.527000
C 16.60600 17.86100 1.547000
C 15.70300 18.89200 1.854000
C 15.65400 19.47000 3.123000
H 14.96900 20.29200 3.327000
H 15.03200 19.27500 1.092000
H 16.61400 17.45600 0.523000
H 18.19800 16.55200 2.242000
H 18.01270 17.77884 4.709692
H 16.61088 19.36781 5.137980
units angstrom
""")
GEOS['%s-%s-dimer' % (dbse, '21')] = qcdb.Molecule("""
-1 1
O 8.976000 28.18400 5.336000
H 9.797000 28.02600 4.860000
H 8.600000 28.95300 4.860000
C 7.707000 31.02100 3.964000
O 8.101000 31.66300 2.963000
O 7.068000 29.95800 3.828000
C 8.014000 31.53300 5.387000
H 7.465000 32.46700 5.552000
H 7.660000 30.81200 6.145000
H 9.081843 31.72975 5.563073
--
0 1
C 10.62700 24.87500 4.938000
C 10.60200 24.81800 6.466000
O 10.95600 23.84000 7.103000
N 10.17800 25.94300 7.070000
C 10.09100 26.25600 8.476000
H 9.874000 26.68900 6.497000
H 10.49500 25.96800 4.694000
H 9.572130 27.21869 8.594352
H 9.533425 25.51600 9.068883
H 11.09040 26.32976 8.929603
H 11.53119 24.41376 4.514093
H 9.792144 24.23767 4.611163
units angstrom
""")
# <<< Derived Geometry Strings >>>
for rxn in HRXN:
GEOS['%s-%s-monoA-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1)
GEOS['%s-%s-monoB-unCP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2)
GEOS['%s-%s-monoA-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(1, 2)
GEOS['%s-%s-monoB-CP' % (dbse, rxn)] = GEOS['%s-%s-dimer' % (dbse, rxn)].extract_fragments(2, 1)
#########################################################################
# <<< Supplementary Quantum Chemical Results >>>
DATA = {}
DATA['NUCLEAR REPULSION ENERGY'] = {}
DATA['NUCLEAR REPULSION ENERGY']['HSG-1-dimer' ] = 409.61526850
DATA['NUCLEAR REPULSION ENERGY']['HSG-1-monoA-unCP' ] = 13.33595232
DATA['NUCLEAR REPULSION ENERGY']['HSG-1-monoB-unCP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-2-dimer' ] = 693.84322132
DATA['NUCLEAR REPULSION ENERGY']['HSG-2-monoA-unCP' ] = 41.89071165
DATA['NUCLEAR REPULSION ENERGY']['HSG-2-monoB-unCP' ] = 501.75349414
DATA['NUCLEAR REPULSION ENERGY']['HSG-3-dimer' ] = 578.08454963
DATA['NUCLEAR REPULSION ENERGY']['HSG-3-monoA-unCP' ] = 194.80446994
DATA['NUCLEAR REPULSION ENERGY']['HSG-3-monoB-unCP' ] = 202.93507303
DATA['NUCLEAR REPULSION ENERGY']['HSG-4-dimer' ] = 536.02111700
DATA['NUCLEAR REPULSION ENERGY']['HSG-4-monoA-unCP' ] = 336.06029689
DATA['NUCLEAR REPULSION ENERGY']['HSG-4-monoB-unCP' ] = 40.09418196
DATA['NUCLEAR REPULSION ENERGY']['HSG-5-dimer' ] = 641.07583890
DATA['NUCLEAR REPULSION ENERGY']['HSG-5-monoA-unCP' ] = 440.48402439
DATA['NUCLEAR REPULSION ENERGY']['HSG-5-monoB-unCP' ] = 39.79355972
DATA['NUCLEAR REPULSION ENERGY']['HSG-6-dimer' ] = 440.32913479
DATA['NUCLEAR REPULSION ENERGY']['HSG-6-monoA-unCP' ] = 112.25425669
DATA['NUCLEAR REPULSION ENERGY']['HSG-6-monoB-unCP' ] = 202.38032057
DATA['NUCLEAR REPULSION ENERGY']['HSG-7-dimer' ] = 825.37483209
DATA['NUCLEAR REPULSION ENERGY']['HSG-7-monoA-unCP' ] = 302.68630925
DATA['NUCLEAR REPULSION ENERGY']['HSG-7-monoB-unCP' ] = 256.12378323
DATA['NUCLEAR REPULSION ENERGY']['HSG-8-dimer' ] = 721.36437027
DATA['NUCLEAR REPULSION ENERGY']['HSG-8-monoA-unCP' ] = 298.54657988
DATA['NUCLEAR REPULSION ENERGY']['HSG-8-monoB-unCP' ] = 204.68604075
DATA['NUCLEAR REPULSION ENERGY']['HSG-9-dimer' ] = 699.77856295
DATA['NUCLEAR REPULSION ENERGY']['HSG-9-monoA-unCP' ] = 298.58992071
DATA['NUCLEAR REPULSION ENERGY']['HSG-9-monoB-unCP' ] = 179.49546339
DATA['NUCLEAR REPULSION ENERGY']['HSG-10-dimer' ] = 538.20524151
DATA['NUCLEAR REPULSION ENERGY']['HSG-10-monoA-unCP' ] = 179.66798724
DATA['NUCLEAR REPULSION ENERGY']['HSG-10-monoB-unCP' ] = 180.34079666
DATA['NUCLEAR REPULSION ENERGY']['HSG-11-dimer' ] = 697.51311416
DATA['NUCLEAR REPULSION ENERGY']['HSG-11-monoA-unCP' ] = 296.89990217
DATA['NUCLEAR REPULSION ENERGY']['HSG-11-monoB-unCP' ] = 180.34079666
DATA['NUCLEAR REPULSION ENERGY']['HSG-12-dimer' ] = 553.87245309
DATA['NUCLEAR REPULSION ENERGY']['HSG-12-monoA-unCP' ] = 82.71734142
DATA['NUCLEAR REPULSION ENERGY']['HSG-12-monoB-unCP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-13-dimer' ] = 492.23285254
DATA['NUCLEAR REPULSION ENERGY']['HSG-13-monoA-unCP' ] = 134.28280330
DATA['NUCLEAR REPULSION ENERGY']['HSG-13-monoB-unCP' ] = 202.38032057
DATA['NUCLEAR REPULSION ENERGY']['HSG-14-dimer' ] = 670.02074299
DATA['NUCLEAR REPULSION ENERGY']['HSG-14-monoA-unCP' ] = 134.10189365
DATA['NUCLEAR REPULSION ENERGY']['HSG-14-monoB-unCP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-15-dimer' ] = 242.88545739
DATA['NUCLEAR REPULSION ENERGY']['HSG-15-monoA-unCP' ] = 42.22202660
DATA['NUCLEAR REPULSION ENERGY']['HSG-15-monoB-unCP' ] = 131.69625678
DATA['NUCLEAR REPULSION ENERGY']['HSG-16-dimer' ] = 551.59382982
DATA['NUCLEAR REPULSION ENERGY']['HSG-16-monoA-unCP' ] = 135.70381177
DATA['NUCLEAR REPULSION ENERGY']['HSG-16-monoB-unCP' ] = 269.04078448
DATA['NUCLEAR REPULSION ENERGY']['HSG-17-dimer' ] = 421.73710621
DATA['NUCLEAR REPULSION ENERGY']['HSG-17-monoA-unCP' ] = 42.20972067
DATA['NUCLEAR REPULSION ENERGY']['HSG-17-monoB-unCP' ] = 270.70970086
DATA['NUCLEAR REPULSION ENERGY']['HSG-18-dimer' ] = 474.74808030
DATA['NUCLEAR REPULSION ENERGY']['HSG-18-monoA-unCP' ] = 42.43370398
DATA['NUCLEAR REPULSION ENERGY']['HSG-18-monoB-unCP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-19-dimer' ] = 410.08888873
DATA['NUCLEAR REPULSION ENERGY']['HSG-19-monoA-unCP' ] = 83.35857717
DATA['NUCLEAR REPULSION ENERGY']['HSG-19-monoB-unCP' ] = 202.93507303
DATA['NUCLEAR REPULSION ENERGY']['HSG-20-dimer' ] = 392.20505391
DATA['NUCLEAR REPULSION ENERGY']['HSG-20-monoA-unCP' ] = 82.90559609
DATA['NUCLEAR REPULSION ENERGY']['HSG-20-monoB-unCP' ] = 202.38032057
DATA['NUCLEAR REPULSION ENERGY']['HSG-21-dimer' ] = 495.71409832
DATA['NUCLEAR REPULSION ENERGY']['HSG-21-monoA-unCP' ] = 169.11593456
DATA['NUCLEAR REPULSION ENERGY']['HSG-21-monoB-unCP' ] = 179.49546339
DATA['NUCLEAR REPULSION ENERGY']['HSG-1-monoA-CP' ] = 13.33595232
DATA['NUCLEAR REPULSION ENERGY']['HSG-1-monoB-CP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-2-monoA-CP' ] = 41.89071165
DATA['NUCLEAR REPULSION ENERGY']['HSG-2-monoB-CP' ] = 501.75349414
DATA['NUCLEAR REPULSION ENERGY']['HSG-3-monoA-CP' ] = 194.80446994
DATA['NUCLEAR REPULSION ENERGY']['HSG-3-monoB-CP' ] = 202.93507303
DATA['NUCLEAR REPULSION ENERGY']['HSG-4-monoA-CP' ] = 336.06029689
DATA['NUCLEAR REPULSION ENERGY']['HSG-4-monoB-CP' ] = 40.09418196
DATA['NUCLEAR REPULSION ENERGY']['HSG-5-monoA-CP' ] = 440.48402439
DATA['NUCLEAR REPULSION ENERGY']['HSG-5-monoB-CP' ] = 39.79355972
DATA['NUCLEAR REPULSION ENERGY']['HSG-6-monoA-CP' ] = 112.25425669
DATA['NUCLEAR REPULSION ENERGY']['HSG-6-monoB-CP' ] = 202.38032057
DATA['NUCLEAR REPULSION ENERGY']['HSG-7-monoA-CP' ] = 302.68630925
DATA['NUCLEAR REPULSION ENERGY']['HSG-7-monoB-CP' ] = 256.12378323
DATA['NUCLEAR REPULSION ENERGY']['HSG-8-monoA-CP' ] = 298.54657988
DATA['NUCLEAR REPULSION ENERGY']['HSG-8-monoB-CP' ] = 204.68604075
DATA['NUCLEAR REPULSION ENERGY']['HSG-9-monoA-CP' ] = 298.58992071
DATA['NUCLEAR REPULSION ENERGY']['HSG-9-monoB-CP' ] = 179.49546339
DATA['NUCLEAR REPULSION ENERGY']['HSG-10-monoA-CP' ] = 179.66798724
DATA['NUCLEAR REPULSION ENERGY']['HSG-10-monoB-CP' ] = 180.34079666
DATA['NUCLEAR REPULSION ENERGY']['HSG-11-monoA-CP' ] = 296.89990217
DATA['NUCLEAR REPULSION ENERGY']['HSG-11-monoB-CP' ] = 180.34079666
DATA['NUCLEAR REPULSION ENERGY']['HSG-12-monoA-CP' ] = 82.71734142
DATA['NUCLEAR REPULSION ENERGY']['HSG-12-monoB-CP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-13-monoA-CP' ] = 134.28280330
DATA['NUCLEAR REPULSION ENERGY']['HSG-13-monoB-CP' ] = 202.38032057
DATA['NUCLEAR REPULSION ENERGY']['HSG-14-monoA-CP' ] = 134.10189365
DATA['NUCLEAR REPULSION ENERGY']['HSG-14-monoB-CP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-15-monoA-CP' ] = 42.22202660
DATA['NUCLEAR REPULSION ENERGY']['HSG-15-monoB-CP' ] = 131.69625678
DATA['NUCLEAR REPULSION ENERGY']['HSG-16-monoA-CP' ] = 135.70381177
DATA['NUCLEAR REPULSION ENERGY']['HSG-16-monoB-CP' ] = 269.04078448
DATA['NUCLEAR REPULSION ENERGY']['HSG-17-monoA-CP' ] = 42.20972067
DATA['NUCLEAR REPULSION ENERGY']['HSG-17-monoB-CP' ] = 270.70970086
DATA['NUCLEAR REPULSION ENERGY']['HSG-18-monoA-CP' ] = 42.43370398
DATA['NUCLEAR REPULSION ENERGY']['HSG-18-monoB-CP' ] = 332.12261009
DATA['NUCLEAR REPULSION ENERGY']['HSG-19-monoA-CP' ] = 83.35857717
DATA['NUCLEAR REPULSION ENERGY']['HSG-19-monoB-CP' ] = 202.93507303
DATA['NUCLEAR REPULSION ENERGY']['HSG-20-monoA-CP' ] = 82.90559609
DATA['NUCLEAR REPULSION ENERGY']['HSG-20-monoB-CP' ] = 202.38032057
DATA['NUCLEAR REPULSION ENERGY']['HSG-21-monoA-CP' ] = 169.11593456
DATA['NUCLEAR REPULSION ENERGY']['HSG-21-monoB-CP' ] = 179.49546339
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