diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 478785b3cb7169fa4610f1c28e4cd6e049273c8b..dabe789f124a849af87f043c3380fb78cd4dfdc8 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -104,7 +104,7 @@ set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE
USER-ATC USER-AWPMD USER-CGDNA USER-MESO
USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF
USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC
- USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
+ USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD
USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)
set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)
foreach(PKG ${DEFAULT_PACKAGES})
diff --git a/doc/src/Eqs/angle_class2_p6.jpg b/doc/src/Eqs/angle_class2_p6.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..c096f6922ced1ee2e98904f501af044523637d68
Binary files /dev/null and b/doc/src/Eqs/angle_class2_p6.jpg differ
diff --git a/doc/src/Eqs/angle_cosine_buck6d.jpg b/doc/src/Eqs/angle_cosine_buck6d.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..69b668c08603ba4a137317817d16fc2394ec3a41
Binary files /dev/null and b/doc/src/Eqs/angle_cosine_buck6d.jpg differ
diff --git a/doc/src/Eqs/improper_inversion_harmonic.jpg b/doc/src/Eqs/improper_inversion_harmonic.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..793311e8ad51ae8974ffc4818a4d75f4f263a613
Binary files /dev/null and b/doc/src/Eqs/improper_inversion_harmonic.jpg differ
diff --git a/doc/src/Eqs/pair_buck6d.jpg b/doc/src/Eqs/pair_buck6d.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..ca7f071b03a077424465c8bac73110ff4f5c3294
Binary files /dev/null and b/doc/src/Eqs/pair_buck6d.jpg differ
diff --git a/doc/src/Eqs/pair_buck6d.txt b/doc/src/Eqs/pair_buck6d.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4888444d8c88ef7849e92f1e4a48bc58feba38a3
--- /dev/null
+++ b/doc/src/Eqs/pair_buck6d.txt
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+ E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/Eqs/pair_coul_gauss.jpg b/doc/src/Eqs/pair_coul_gauss.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..c286650eb24fbddfa674ffb0d1dc7967611ed293
Binary files /dev/null and b/doc/src/Eqs/pair_coul_gauss.jpg differ
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index 0f6f8ec78b5a63d14358ea9693168860761845d0..efbe5a4305e2d737016dfb9ef9ce286e854d6fd5 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -138,6 +138,7 @@ Package, Description, Doc page, Example, Library
"USER-MESO"_#USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, -
"USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -
"USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, -
+"USER-MOFFF"_#USER-MOFFF, styles for "MOF-FF"_MOFplus force field, "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html, USER/mofff, -
"USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext
"USER-NETCDF"_#USER-NETCDF, dump output via NetCDF,"dump netcdf"_dump_netcdf.html, -, ext
"USER-OMP"_#USER-OMP, OpenMP-enabled styles,"Section 5.3.4"_accelerate_omp.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, -
@@ -2259,6 +2260,44 @@ http://lammps.sandia.gov/movies.html#mesodpd :ul
:line
+USER-MOFFF package :link(USER-MOFFF),h4
+
+[Contents:]
+
+Pair, angle and improper styles needed to employ the MOF-FF
+force field by Schmid and coworkers with LAMMPS.
+MOF-FF is a first principles derived force field with the primary aim
+to simulate MOFs and related porous framework materials, using spherical
+Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B
+2013, 250, 1128-1141.
+For the usage of MOF-FF see the example in the example directory as
+well as the "MOF+"_MOFplus website.
+
+:link(MOFplus,https://www.mofplus.org/content/show/MOF-FF)
+
+[Author:] Hendrik Heenen (Technical U of Munich),
+Rochus Schmid (Ruhr-University Bochum).
+
+[Install or un-install:]
+
+make yes-user-mofff
+make machine :pre
+
+make no-user-mofff
+make machine :pre
+
+[Supporting info:]
+
+src/USER-MOFFF: filenames -> commands
+src/USER-MOFFF/README
+"pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html
+"angle_style class2"_angle_class2.html
+"angle_style cosine/buck6d"_angle_cosine_buck6d.html
+"improper_style inversion/harmonic"_improper_inversion_harmonic.html
+examples/USER/mofff :ul
+
+:line
+
USER-MOLFILE package :link(USER-MOLFILE),h4
[Contents:]
diff --git a/doc/src/angle_class2.txt b/doc/src/angle_class2.txt
index 71a508d69198ae1b476f868768faf35e05748fe6..d4330139c963c12c53dc50aa2312eca93ce068e6 100644
--- a/doc/src/angle_class2.txt
+++ b/doc/src/angle_class2.txt
@@ -9,6 +9,7 @@
angle_style class2 command :h3
angle_style class2/omp command :h3
angle_style class2/kk command :h3
+angle_style class2/p6 command :h3
[Syntax:]
@@ -102,11 +103,29 @@ more instructions on how to use the accelerated styles effectively.
:line
+The {class2/p6} angle style uses the {class2} potential expanded to sixth order:
+
+:c,image(Eqs/angle_class2_p6.jpg)
+
+In this expanded term 6 coefficients for the Ea formula need to be set:
+
+theta0 (degrees)
+K2 (energy/radian^2)
+K3 (energy/radian^3)
+K4 (energy/radian^4)
+K5 (energy/radian^5)
+K6 (energy/radian^6) :ul
+
+The bond-bond and bond-angle terms remain unchanged.
+
+:line
+
[Restrictions:]
This angle style can only be used if LAMMPS was built with the CLASS2
-package. See the "Making LAMMPS"_Section_start.html#start_3 section
-for more info on packages.
+package. For the {class2/p6} style LAMMPS needs to be built with the
+USER-MOFFF package. See the "Making LAMMPS"_Section_start.html#start_3
+section for more info on packages.
[Related commands:]
diff --git a/doc/src/angle_cosine_buck6d.txt b/doc/src/angle_cosine_buck6d.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7182ffecc849e1c581793add231af6ed1fa03d57
--- /dev/null
+++ b/doc/src/angle_cosine_buck6d.txt
@@ -0,0 +1,65 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+angle_style cosine/buck6d command :h3
+
+[Syntax:]
+
+angle_style cosine/buck6d :pre
+
+[Examples:]
+
+angle_style cosine/buck6d
+angle_coeff 1 cosine/buck6d 1.978350 4 180.000000 :pre
+
+[Description:]
+
+The {cosine/buck6d} angle style uses the potential
+
+:c,image(Eqs/angle_cosine_buck6d.jpg)
+
+where K is the energy constant, n is the periodic multiplicity and
+Theta0 is the equilibrium angle.
+
+The coefficients must be defined for each angle type via the
+"angle_coeff"_angle_coeff.html command as in the example above, or in
+the data file or restart files read by the "read_data"_read_data.html
+or "read_restart"_read_restart.html commands in the following order:
+
+K (energy)
+n
+Theta0 (degrees) :ul
+
+Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally.
+
+Additional to the cosine term the {cosine/buck6d} angle style computes
+the short range (vdW) interaction belonging to the
+"pair_buck6d"_pair_buck6d_coul_gauss.html between the end atoms of
+the angle. For this reason this angle style only works in combination
+with the "pair_buck6d"_pair_buck6d_coul_gauss.html styles and needs
+the "special_bonds"_special_bonds.html 1-3 interactions to be weighted
+0.0 to prevent double counting.
+
+:line
+
+[Restrictions:]
+
+{cosine/buck6d} can only be used in combination with the
+"pair_buck6d"_pair_buck6d_coul_gauss.html style and with a
+"special_bonds"_special_bonds.html 0.0 weighting of 1-3 interactions.
+
+This angle style can only be used if LAMMPS was built with the
+USER-MOFFF package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info on packages.
+
+[Related commands:]
+
+"angle_coeff"_angle_coeff.html
+
+[Default:] none
diff --git a/doc/src/angles.txt b/doc/src/angles.txt
index ff1f68d45a568771eb3ccacfbad74cc6789701d2..3e91ba9917176bf02c5e06ba403aa18b2b2cd9d6 100644
--- a/doc/src/angles.txt
+++ b/doc/src/angles.txt
@@ -8,6 +8,7 @@ Angle Styles :h1
angle_charmm
angle_class2
angle_cosine
+ angle_cosine_buck6d
angle_cosine_delta
angle_cosine_periodic
angle_cosine_shift
diff --git a/doc/src/improper_inversion_harmonic.txt b/doc/src/improper_inversion_harmonic.txt
new file mode 100644
index 0000000000000000000000000000000000000000..34683ca2bb0000db8f32f9e93838f344e0287b4c
--- /dev/null
+++ b/doc/src/improper_inversion_harmonic.txt
@@ -0,0 +1,65 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+improper_style inversion/harmonic command :h3
+
+[Syntax:]
+
+improper_style inversion/harmonic :pre
+
+[Examples:]
+
+improper_style inversion/harmonic
+improper_coeff 1 18.776340 0.000000 :pre
+
+[Description:]
+
+The {inversion/harmonic} improper style follows the Wilson-Decius
+out-of-plane angle definition and uses an harmonic potential:
+
+:c,image(Eqs/improper_inversion_harmonic.jpg)
+
+where K is the force constant and omega is the angle evaluated for
+all three axis-plane combinations centered around the atom I. For
+the IL axis and the IJK plane omega looks as follows:
+
+:c,image(Eqs/umbrella.jpg)
+
+Note that the {inversion/harmonic} angle term evaluation differs to
+the "improper_umbrella"_improper_umbrella.html due to the cyclic
+evaluation of all possible angles omega.
+
+The following coefficients must be defined for each improper type via
+the "improper_coeff"_improper_coeff.html command as in the example
+above, or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html
+commands:
+
+K (energy)
+omega0 (degrees) :ul
+
+If omega0 = 0 the potential term has a minimum for the planar
+structure. Otherwise it has two minima at +/- omega0, with a barrier
+in between.
+
+:line
+
+[Restrictions:]
+
+This improper style can only be used if LAMMPS was built with the
+USER-MOFFF package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info on packages.
+
+[Related commands:]
+
+"improper_coeff"_improper_coeff.html
+
+[Default:] none
+
+:line
+
diff --git a/doc/src/impropers.txt b/doc/src/impropers.txt
index ced6128879f6982365054aa6193aea2ab3457206..ca6c839c95a03fc934d8811d8e4ab0284f4b2d94 100644
--- a/doc/src/impropers.txt
+++ b/doc/src/impropers.txt
@@ -12,6 +12,7 @@ Improper Styles :h1
improper_fourier
improper_harmonic
improper_hybrid
+ improper_inversion_harmonic
improper_none
improper_ring
improper_umbrella
diff --git a/doc/src/pair_buck6d_coul_gauss.txt b/doc/src/pair_buck6d_coul_gauss.txt
new file mode 100644
index 0000000000000000000000000000000000000000..879972772ba1aceed1ebe3992725373955840ef1
--- /dev/null
+++ b/doc/src/pair_buck6d_coul_gauss.txt
@@ -0,0 +1,138 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style buck6d/coul/gauss/dsf :h3
+pair_style buck6d/coul/gauss/long :h3
+
+[Syntax:]
+
+pair_style style args :pre
+
+style = {buck6d/coul/gauss/dsf} or {buck6d/coul/gauss/long}
+args = list of arguments for a particular style :ul
+ {buck6d/coul/gauss/dsf} args = smooth cutoff (cutoff2)
+ smooth = smoothing onset within Buckingham cutoff (ratio)
+ cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+ cutoff2 = global cutoff for Coulombic (optional) (distance units)
+ {buck6d/coul/gauss/long} args = smooth smooth2 cutoff (cutoff2)
+ smooth = smoothing onset within Buckingham cutoff (ratio)
+ smooth2 = smoothing onset within Coulombic cutoff (ratio)
+ cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+ cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
+
+[Examples:]
+
+pair_style buck6d/coul/gauss/dsf 0.9000 12.0000
+pair_coeff 1 1 1030. 3.061 457.179 4.521 0.608 :pre
+
+pair_style buck6d/coul/gauss/long 0.9000 1.0000 12.0000
+pair_coeff 1 1 1030. 3.061 457.179 4.521 0.608 :pre
+
+[Description:]
+
+The {buck6d/coul/gauss} styles evaluate vdW and Coulomb
+interactions following the MOF-FF force field after
+"(Schmid)"_#Schmid. The vdW term of the {buck6d} styles
+computes a dispersion damped Buckingham potential:
+
+:c,image(Eqs/pair_buck6d.jpg)
+
+where A and C are a force constant, kappa is an ionic-pair dependent
+reciprocal length parameter, D is a dispersion correction parameter,
+and the cutoff Rc truncates the interaction distance.
+The first term in the potential corresponds to the Buckingham
+repulsion term and the second term to the dispersion attraction with
+a damping correction analog to the Grimme correction used in DFT.
+The latter corrects for artifacts occurring at short distances which
+become an issue for soft vdW potentials.
+
+The {buck6d} styles include a smoothing function which is invoked
+according to the global smooting parameter within the specified
+cutoff. Hereby a parameter of i.e. 0.9 invokes the smoothing
+within 90% of the cutoff. No smoothing is applied at a value
+of 1.0. For the {gauss/dsf} style this smoothing is only applicable
+for the dispersion damped Buckingham potential. For the {gauss/long}
+styles the smoothing function can also be invoked for the real
+space coulomb interactions which enforce continous energies and
+forces at the cutoff.
+
+Both styles {buck6d/coul/gauss/dsf} and {buck6d/coul/gauss/long}
+evaluate a Coulomb potential using spherical Gaussian type charge
+distributions which effectively dampen electrostatic ineractions
+for high charges at close distances. The electrostatic potential
+is thus evaluated as:
+
+:c,image(Eqs/pair_coul_gauss.jpg)
+
+where C is an energy-conversion constant, Qi and Qj are the
+charges on the 2 atoms, epsilon is the dielectric constant which
+can be set by the "dielectric"_dielectric.html command, alpha is
+ion pair dependent damping parameter and erf() is the error-function.
+The cutoff Rc truncates the interaction distance.
+
+The style {buck6d/coul/gauss/dsf} computes the Coulomb interaction
+via the damped shifted force model described in "(Fennell)"_#Fennell
+approximating an Ewald sum similar to the "pair coul/dsf"_pair_coul.html
+styles. In {buck6d/coul/gauss/long} an additional damping factor is
+applied to the Coulombic term so it can be used in conjunction with the
+"kspace_style"_kspace_style.html command and its {ewald} or {pppm}
+options. The Coulombic cutoff in this case separates the real and
+reciprocal space evaluation of the Ewald sum.
+
+If one cutoff is specified it is used for both the vdW and Coulomb
+terms. If two cutoffs are specified, the first is used as the cutoff
+for the vdW terms, and the second is the cutoff for the Coulombic term.
+
+The following coefficients must be defined for each pair of atoms
+types via the "pair_coeff"_pair_coeff.html command as in the examples
+above, or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html
+commands:
+
+A (energy units)
+rho (distance^-1 units)
+C (energy-distance^6 units)
+D (distance^14 units)
+alpha (distance^-1 units)
+cutoff (distance units) :ul
+
+The second coefficient, rho, must be greater than zero. The latter
+coefficient is optional. If not specified, the global vdW cutoff
+is used.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+These pair styles do not support mixing. Thus, coefficients for all
+I,J pairs must be specified explicitly.
+
+These styles do not support the "pair_modify"_pair_modify.html shift
+option for the energy. Instead the smoothing function should be applied
+by setting the global smoothing parameter to a value < 1.0.
+
+These styles write their information to "binary restart
+files"_restart.html, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+
+[Restrictions:]
+
+These styles are part of the USER-MOFFF package. They are only enabled
+if LAMMPS was built with that package. See the
+"Making LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+[Default:] none
+
+:link(Schmid)
+[(Schmid)] S. Bureekaew, S. Amirjalayer, M. Tafipolsky, C. Spickermann, T.K. Roy and R. Schmid, Phys. Status Solidi B, 6, 1128 (2013).
+:link(Fennell)
+[(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 234104 (2006).
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index b4defe03850db0dd3917ae1966c83fa12cf7d580..f99c9d1a4b59b69e0fed4b803b279c246030ffc6 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -17,6 +17,7 @@ Pair Styles :h1
pair_brownian
pair_buck
pair_buck_long
+ pair_buck6d_coul_gauss
pair_charmm
pair_class2
pair_colloid
diff --git a/examples/USER/mofff/hkust1.data b/examples/USER/mofff/hkust1.data
new file mode 100644
index 0000000000000000000000000000000000000000..34d2a0fdbf0ee7e2ccd11fa25284129f67a8a8a4
--- /dev/null
+++ b/examples/USER/mofff/hkust1.data
@@ -0,0 +1,5970 @@
+LAMMPS data file for mol object with MOF-FF params from www.mofplus.org
+
+ 624 atoms
+ 792 bonds
+ 1536 angles
+ 2688 dihedrals
+ 288 impropers
+ 6 atom types
+ 6 bond types
+ 8 angle types
+ 10 dihedral types
+ 3 improper types
+
+ 0.000000 26.440800 xlo xhi
+ 0.000000 26.440800 ylo yhi
+ 0.000000 26.440800 zlo zhi
+0.0 0.0 0.0 xy xz yz
+
+Masses
+
+ 1 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW
+ 2 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+ 3 1.0079 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+ 4 63.5460 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+ 5 15.9994 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+ 6 12.0107 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+
+Atoms
+
+ 1 1 1 0.15000 8.511363 10.227518 8.511602 # buck6d->(c3_c2h1@ph)|benzene
+ 2 1 2 -0.12000 9.663229 9.663426 7.945909 # buck6d->(c3_c2h1@ph)|benzene
+ 3 1 1 0.15000 10.227441 8.511503 8.511368 # buck6d->(c3_c2h1@ph)|benzene
+ 4 1 2 -0.12000 9.663300 7.945929 9.663330 # buck6d->(c3_c2h1@ph)|benzene
+ 5 1 1 0.15000 8.511325 8.511388 10.227535 # buck6d->(c3_c2h1@ph)|benzene
+ 6 1 2 -0.12000 7.945739 9.663310 9.663470 # buck6d->(c3_c2h1@ph)|benzene
+ 7 1 3 0.12000 10.109919 10.110287 7.050035 # buck6d->(h1_c1@ph)|benzene
+ 8 1 3 0.12000 10.110158 7.050114 10.110112 # buck6d->(h1_c1@ph)|benzene
+ 9 1 3 0.12000 7.049841 10.110023 10.110259 # buck6d->(h1_c1@ph)|benzene
+ 10 1 4 1.06000 7.499041 0.000097 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 11 1 4 1.06000 5.721043 0.000123 5.721760 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 12 1 5 -0.65000 4.840530 -1.387225 6.780507 # buck6d->(o2_c1cu1@co2)|CuPW
+ 13 1 6 0.62000 5.372812 -1.829110 7.847543 # buck6d->(c3_c1o2@co2)|CuPW
+ 14 1 5 -0.65000 6.440249 -1.387650 8.379219 # buck6d->(o2_c1cu1@co2)|CuPW
+ 15 1 5 -0.65000 4.841104 1.387548 6.780755 # buck6d->(o2_c1cu1@co2)|CuPW
+ 16 1 6 0.62000 5.373309 1.829329 7.847836 # buck6d->(c3_c1o2@co2)|CuPW
+ 17 1 5 -0.65000 6.440724 1.387871 8.379592 # buck6d->(o2_c1cu1@co2)|CuPW
+ 18 1 5 -0.65000 6.779575 -1.388074 4.841738 # buck6d->(o2_c1cu1@co2)|CuPW
+ 19 1 6 0.62000 7.847131 -1.829545 5.373362 # buck6d->(c3_c1o2@co2)|CuPW
+ 20 1 5 -0.65000 8.379258 -1.387691 6.440418 # buck6d->(o2_c1cu1@co2)|CuPW
+ 21 1 5 -0.65000 6.779295 1.388308 4.841441 # buck6d->(o2_c1cu1@co2)|CuPW
+ 22 1 6 0.62000 7.846839 1.829774 5.373125 # buck6d->(c3_c1o2@co2)|CuPW
+ 23 1 5 -0.65000 8.378904 1.387962 6.440208 # buck6d->(o2_c1cu1@co2)|CuPW
+ 24 1 1 0.15000 8.511270 -2.993007 -4.708908 # buck6d->(c3_c2h1@ph)|benzene
+ 25 1 2 -0.12000 9.663288 -3.557042 -5.274424 # buck6d->(c3_c2h1@ph)|benzene
+ 26 1 1 0.15000 10.227456 -4.709002 -4.708971 # buck6d->(c3_c2h1@ph)|benzene
+ 27 1 2 -0.12000 9.663390 -5.274613 -3.557016 # buck6d->(c3_c2h1@ph)|benzene
+ 28 1 1 0.15000 8.511535 -4.709026 -2.992754 # buck6d->(c3_c2h1@ph)|benzene
+ 29 1 2 -0.12000 7.945844 -3.557174 -3.556922 # buck6d->(c3_c2h1@ph)|benzene
+ 30 1 3 0.12000 10.110196 -3.110041 -6.170110 # buck6d->(h1_c1@ph)|benzene
+ 31 1 3 0.12000 10.110157 -6.170515 -3.110298 # buck6d->(h1_c1@ph)|benzene
+ 32 1 3 0.12000 7.049967 -3.110477 -3.110076 # buck6d->(h1_c1@ph)|benzene
+ 33 1 4 1.06000 7.498974 13.220478 -5.721375 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 34 1 4 1.06000 5.721723 -13.220289 -7.499457 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 35 1 5 -0.65000 6.780497 -11.832922 -8.379807 # buck6d->(o2_c1cu1@co2)|CuPW
+ 36 1 6 0.62000 7.847466 -11.391090 -7.847518 # buck6d->(c3_c1o2@co2)|CuPW
+ 37 1 5 -0.65000 8.379136 -11.832518 -6.779997 # buck6d->(o2_c1cu1@co2)|CuPW
+ 38 1 5 -0.65000 6.780824 11.833153 -8.379478 # buck6d->(o2_c1cu1@co2)|CuPW
+ 39 1 6 0.62000 7.847799 11.391293 -7.847244 # buck6d->(c3_c1o2@co2)|CuPW
+ 40 1 5 -0.65000 8.379519 11.832732 -6.779737 # buck6d->(o2_c1cu1@co2)|CuPW
+ 41 1 5 -0.65000 4.841857 -11.832064 -6.440915 # buck6d->(o2_c1cu1@co2)|CuPW
+ 42 1 6 0.62000 5.373386 -11.390666 -5.373363 # buck6d->(c3_c1o2@co2)|CuPW
+ 43 1 5 -0.65000 6.440464 -11.832509 -4.841135 # buck6d->(o2_c1cu1@co2)|CuPW
+ 44 1 5 -0.65000 4.841241 11.832334 -6.441203 # buck6d->(o2_c1cu1@co2)|CuPW
+ 45 1 6 0.62000 5.372825 11.390858 -5.373695 # buck6d->(c3_c1o2@co2)|CuPW
+ 46 1 5 -0.65000 6.439927 11.832729 -4.841529 # buck6d->(o2_c1cu1@co2)|CuPW
+ 47 1 1 0.15000 -2.992911 8.511494 -4.708848 # buck6d->(c3_c2h1@ph)|benzene
+ 48 1 2 -0.12000 -3.557058 9.663335 -5.274575 # buck6d->(c3_c2h1@ph)|benzene
+ 49 1 1 0.15000 -4.708922 10.227604 -4.709070 # buck6d->(c3_c2h1@ph)|benzene
+ 50 1 2 -0.12000 -5.274608 9.663473 -3.557176 # buck6d->(c3_c2h1@ph)|benzene
+ 51 1 1 0.15000 -4.709132 8.511529 -2.992979 # buck6d->(c3_c2h1@ph)|benzene
+ 52 1 2 -0.12000 -3.557187 7.945925 -3.556994 # buck6d->(c3_c2h1@ph)|benzene
+ 53 1 3 0.12000 -3.110356 10.109923 -6.170583 # buck6d->(h1_c1@ph)|benzene
+ 54 1 3 0.12000 -6.170511 10.110286 -3.110515 # buck6d->(h1_c1@ph)|benzene
+ 55 1 3 0.12000 -3.110480 7.050049 -3.110170 # buck6d->(h1_c1@ph)|benzene
+ 56 1 4 1.06000 -7.499259 -0.000141 -7.498795 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 57 1 4 1.06000 -5.721249 -0.000151 -5.721463 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 58 1 5 -0.65000 -4.841384 -1.387826 -6.780384 # buck6d->(o2_c1cu1@co2)|CuPW
+ 59 1 6 0.62000 -5.373470 -1.829621 -7.847437 # buck6d->(c3_c1o2@co2)|CuPW
+ 60 1 5 -0.65000 -6.441010 -1.388185 -8.379170 # buck6d->(o2_c1cu1@co2)|CuPW
+ 61 1 5 -0.65000 -4.841019 1.387474 -6.780240 # buck6d->(o2_c1cu1@co2)|CuPW
+ 62 1 6 0.62000 -5.373147 1.829327 -7.847262 # buck6d->(c3_c1o2@co2)|CuPW
+ 63 1 5 -0.65000 -6.440701 1.387868 -8.378943 # buck6d->(o2_c1cu1@co2)|CuPW
+ 64 1 5 -0.65000 -6.779589 -1.388034 -4.841127 # buck6d->(o2_c1cu1@co2)|CuPW
+ 65 1 6 0.62000 -7.847015 -1.829455 -5.372819 # buck6d->(c3_c1o2@co2)|CuPW
+ 66 1 5 -0.65000 -8.379225 -1.387675 -6.439938 # buck6d->(o2_c1cu1@co2)|CuPW
+ 67 1 5 -0.65000 -6.779875 1.387669 -4.841177 # buck6d->(o2_c1cu1@co2)|CuPW
+ 68 1 6 0.62000 -7.847291 1.829136 -5.372820 # buck6d->(c3_c1o2@co2)|CuPW
+ 69 1 5 -0.65000 -8.379551 1.387268 -6.439913 # buck6d->(o2_c1cu1@co2)|CuPW
+ 70 1 1 0.15000 -2.992840 -4.709207 8.511555 # buck6d->(c3_c2h1@ph)|benzene
+ 71 1 2 -0.12000 -3.556778 -3.557266 7.945804 # buck6d->(c3_c2h1@ph)|benzene
+ 72 1 1 0.15000 -4.708723 -2.992906 8.511175 # buck6d->(c3_c2h1@ph)|benzene
+ 73 1 2 -0.12000 -5.274412 -3.556902 9.663096 # buck6d->(c3_c2h1@ph)|benzene
+ 74 1 1 0.15000 -4.709052 -4.708822 10.227435 # buck6d->(c3_c2h1@ph)|benzene
+ 75 1 2 -0.12000 -3.557127 -5.274597 9.663476 # buck6d->(c3_c2h1@ph)|benzene
+ 76 1 3 0.12000 -3.109808 -3.110623 7.049972 # buck6d->(h1_c1@ph)|benzene
+ 77 1 3 0.12000 -6.170267 -3.109948 10.109738 # buck6d->(h1_c1@ph)|benzene
+ 78 1 3 0.12000 -3.110474 -6.170423 10.110455 # buck6d->(h1_c1@ph)|benzene
+ 79 1 4 1.06000 -7.499097 13.220344 5.721412 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 80 1 4 1.06000 -5.721189 -13.220461 7.498841 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 81 1 5 -0.65000 -4.841336 11.832778 6.439781 # buck6d->(o2_c1cu1@co2)|CuPW
+ 82 1 6 0.62000 -5.373437 11.391033 5.372626 # buck6d->(c3_c1o2@co2)|CuPW
+ 83 1 5 -0.65000 -6.440805 11.832560 4.840820 # buck6d->(o2_c1cu1@co2)|CuPW
+ 84 1 5 -0.65000 -4.840683 -11.832921 6.440310 # buck6d->(o2_c1cu1@co2)|CuPW
+ 85 1 6 0.62000 -5.372868 -11.391140 5.373201 # buck6d->(c3_c1o2@co2)|CuPW
+ 86 1 5 -0.65000 -6.440282 -11.832640 4.841484 # buck6d->(o2_c1cu1@co2)|CuPW
+ 87 1 5 -0.65000 -6.779436 11.832347 8.379275 # buck6d->(o2_c1cu1@co2)|CuPW
+ 88 1 6 0.62000 -7.846868 11.390837 7.847497 # buck6d->(c3_c1o2@co2)|CuPW
+ 89 1 5 -0.65000 -8.378901 11.832576 6.780336 # buck6d->(o2_c1cu1@co2)|CuPW
+ 90 1 5 -0.65000 -6.779945 -11.832475 8.378790 # buck6d->(o2_c1cu1@co2)|CuPW
+ 91 1 6 0.62000 -7.847394 -11.390970 7.847101 # buck6d->(c3_c1o2@co2)|CuPW
+ 92 1 5 -0.65000 -8.379521 -11.832777 6.779978 # buck6d->(o2_c1cu1@co2)|CuPW
+ 93 1 4 1.06000 7.498935 7.499097 -0.000096 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 94 1 4 1.06000 5.721634 5.721055 -0.000027 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 95 1 5 -0.65000 6.780060 4.840449 -1.387512 # buck6d->(o2_c1cu1@co2)|CuPW
+ 96 1 6 0.62000 7.847107 5.372757 -1.829320 # buck6d->(c3_c1o2@co2)|CuPW
+ 97 1 5 -0.65000 8.378716 6.440237 -1.387898 # buck6d->(o2_c1cu1@co2)|CuPW
+ 98 1 5 -0.65000 6.780809 4.841177 1.387428 # buck6d->(o2_c1cu1@co2)|CuPW
+ 99 1 6 0.62000 7.847879 5.373372 1.829219 # buck6d->(c3_c1o2@co2)|CuPW
+ 100 1 5 -0.65000 8.379591 6.440817 1.387706 # buck6d->(o2_c1cu1@co2)|CuPW
+ 101 1 5 -0.65000 4.841688 6.779724 -1.388098 # buck6d->(o2_c1cu1@co2)|CuPW
+ 102 1 6 0.62000 5.373262 7.847219 -1.829573 # buck6d->(c3_c1o2@co2)|CuPW
+ 103 1 5 -0.65000 6.440362 8.379445 -1.387779 # buck6d->(o2_c1cu1@co2)|CuPW
+ 104 1 5 -0.65000 4.841333 6.779413 1.387965 # buck6d->(o2_c1cu1@co2)|CuPW
+ 105 1 6 0.62000 5.372968 7.846900 1.829427 # buck6d->(c3_c1o2@co2)|CuPW
+ 106 1 5 -0.65000 6.440067 8.379074 1.387611 # buck6d->(o2_c1cu1@co2)|CuPW
+ 107 1 4 1.06000 -0.000100 5.721669 5.721032 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 108 1 4 1.06000 -0.000003 7.498948 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 109 1 5 -0.65000 -1.387770 6.440216 8.379026 # buck6d->(o2_c1cu1@co2)|CuPW
+ 110 1 6 0.62000 -1.829603 5.373135 7.846857 # buck6d->(c3_c1o2@co2)|CuPW
+ 111 1 5 -0.65000 -1.388227 4.841508 6.779327 # buck6d->(o2_c1cu1@co2)|CuPW
+ 112 1 5 -0.65000 1.387578 6.439913 8.379094 # buck6d->(o2_c1cu1@co2)|CuPW
+ 113 1 6 0.62000 1.829462 5.372843 7.846910 # buck6d->(c3_c1o2@co2)|CuPW
+ 114 1 5 -0.65000 1.387989 4.841219 6.779413 # buck6d->(o2_c1cu1@co2)|CuPW
+ 115 1 5 -0.65000 -1.387839 8.379652 6.440817 # buck6d->(o2_c1cu1@co2)|CuPW
+ 116 1 6 0.62000 -1.829317 7.847910 5.373340 # buck6d->(c3_c1o2@co2)|CuPW
+ 117 1 5 -0.65000 -1.387482 6.780886 4.841157 # buck6d->(o2_c1cu1@co2)|CuPW
+ 118 1 5 -0.65000 1.387882 8.379065 6.440566 # buck6d->(o2_c1cu1@co2)|CuPW
+ 119 1 6 0.62000 1.829245 7.847386 5.373025 # buck6d->(c3_c1o2@co2)|CuPW
+ 120 1 5 -0.65000 1.387369 6.780401 4.840793 # buck6d->(o2_c1cu1@co2)|CuPW
+ 121 1 4 1.06000 -5.721500 7.499153 13.220484 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 122 1 4 1.06000 -7.498868 5.721192 -13.220262 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 123 1 5 -0.65000 -6.439922 4.841089 11.832946 # buck6d->(o2_c1cu1@co2)|CuPW
+ 124 1 6 0.62000 -5.372793 5.373245 11.391120 # buck6d->(c3_c1o2@co2)|CuPW
+ 125 1 5 -0.65000 -4.841096 6.440660 11.832631 # buck6d->(o2_c1cu1@co2)|CuPW
+ 126 1 5 -0.65000 -6.440187 4.840996 -11.832629 # buck6d->(o2_c1cu1@co2)|CuPW
+ 127 1 6 0.62000 -5.373059 5.373161 -11.390863 # buck6d->(c3_c1o2@co2)|CuPW
+ 128 1 5 -0.65000 -4.841384 6.440612 -11.832335 # buck6d->(o2_c1cu1@co2)|CuPW
+ 129 1 5 -0.65000 -8.379426 6.779471 11.832581 # buck6d->(o2_c1cu1@co2)|CuPW
+ 130 1 6 0.62000 -7.847682 7.846929 11.391067 # buck6d->(c3_c1o2@co2)|CuPW
+ 131 1 5 -0.65000 -6.780577 8.379017 11.832865 # buck6d->(o2_c1cu1@co2)|CuPW
+ 132 1 5 -0.65000 -8.378810 6.779928 -11.832332 # buck6d->(o2_c1cu1@co2)|CuPW
+ 133 1 6 0.62000 -7.847144 7.847392 -11.390870 # buck6d->(c3_c1o2@co2)|CuPW
+ 134 1 5 -0.65000 -6.780036 8.379568 -11.832670 # buck6d->(o2_c1cu1@co2)|CuPW
+ 135 1 4 1.06000 -13.220418 -7.499243 5.721546 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 136 1 4 1.06000 13.220417 -5.721179 7.498824 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 137 1 5 -0.65000 -11.832889 -4.841212 6.439769 # buck6d->(o2_c1cu1@co2)|CuPW
+ 138 1 6 0.62000 -11.391005 -5.373398 5.372742 # buck6d->(c3_c1o2@co2)|CuPW
+ 139 1 5 -0.65000 -11.832425 -6.440917 4.841067 # buck6d->(o2_c1cu1@co2)|CuPW
+ 140 1 5 -0.65000 11.832850 -4.841033 6.440096 # buck6d->(o2_c1cu1@co2)|CuPW
+ 141 1 6 0.62000 11.391015 -5.373241 5.373065 # buck6d->(c3_c1o2@co2)|CuPW
+ 142 1 5 -0.65000 11.832418 -6.440767 4.841407 # buck6d->(o2_c1cu1@co2)|CuPW
+ 143 1 5 -0.65000 -11.832415 -6.779606 8.379007 # buck6d->(o2_c1cu1@co2)|CuPW
+ 144 1 6 0.62000 -11.391012 -7.847121 7.847366 # buck6d->(c3_c1o2@co2)|CuPW
+ 145 1 5 -0.65000 -11.832851 -8.379345 6.780323 # buck6d->(o2_c1cu1@co2)|CuPW
+ 146 1 5 -0.65000 11.832446 -6.779531 8.379277 # buck6d->(o2_c1cu1@co2)|CuPW
+ 147 1 6 0.62000 11.391002 -7.847026 7.847626 # buck6d->(c3_c1o2@co2)|CuPW
+ 148 1 5 -0.65000 11.832863 -8.379236 6.780574 # buck6d->(o2_c1cu1@co2)|CuPW
+ 149 1 4 1.06000 -5.721201 -5.721523 0.000071 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 150 1 4 1.06000 -7.499230 -7.498822 0.000120 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 151 1 5 -0.65000 -8.379037 -6.439774 1.387713 # buck6d->(o2_c1cu1@co2)|CuPW
+ 152 1 6 0.62000 -7.846871 -5.372683 1.829509 # buck6d->(c3_c1o2@co2)|CuPW
+ 153 1 5 -0.65000 -6.779414 -4.840980 1.388036 # buck6d->(o2_c1cu1@co2)|CuPW
+ 154 1 5 -0.65000 -8.379706 -6.440235 -1.387483 # buck6d->(o2_c1cu1@co2)|CuPW
+ 155 1 6 0.62000 -7.847468 -5.373190 -1.829340 # buck6d->(c3_c1o2@co2)|CuPW
+ 156 1 5 -0.65000 -6.779967 -4.841576 -1.387880 # buck6d->(o2_c1cu1@co2)|CuPW
+ 157 1 5 -0.65000 -6.440907 -8.379136 1.388117 # buck6d->(o2_c1cu1@co2)|CuPW
+ 158 1 6 0.62000 -5.373424 -7.847461 1.829569 # buck6d->(c3_c1o2@co2)|CuPW
+ 159 1 5 -0.65000 -4.841254 -6.780374 1.387773 # buck6d->(o2_c1cu1@co2)|CuPW
+ 160 1 5 -0.65000 -6.440605 -8.378984 -1.387845 # buck6d->(o2_c1cu1@co2)|CuPW
+ 161 1 6 0.62000 -5.373138 -7.847371 -1.829336 # buck6d->(c3_c1o2@co2)|CuPW
+ 162 1 5 -0.65000 -4.840896 -6.780300 -1.387486 # buck6d->(o2_c1cu1@co2)|CuPW
+ 163 1 4 1.06000 0.000023 -7.498980 -7.499117 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 164 1 4 1.06000 0.000084 -5.721700 -5.721060 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 165 1 5 -0.65000 -1.387329 -6.780659 -4.840773 # buck6d->(o2_c1cu1@co2)|CuPW
+ 166 1 6 0.62000 -1.829224 -7.847682 -5.373024 # buck6d->(c3_c1o2@co2)|CuPW
+ 167 1 5 -0.65000 -1.387763 -8.379347 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW
+ 168 1 5 -0.65000 1.387524 -6.780535 -4.841045 # buck6d->(o2_c1cu1@co2)|CuPW
+ 169 1 6 0.62000 1.829335 -7.847578 -5.373295 # buck6d->(c3_c1o2@co2)|CuPW
+ 170 1 5 -0.65000 1.387948 -8.379247 -6.440785 # buck6d->(o2_c1cu1@co2)|CuPW
+ 171 1 5 -0.65000 -1.388059 -4.841323 -6.779208 # buck6d->(o2_c1cu1@co2)|CuPW
+ 172 1 6 0.62000 -1.829480 -5.372976 -7.846749 # buck6d->(c3_c1o2@co2)|CuPW
+ 173 1 5 -0.65000 -1.387659 -6.440033 -8.378897 # buck6d->(o2_c1cu1@co2)|CuPW
+ 174 1 5 -0.65000 1.388158 -4.841621 -6.779683 # buck6d->(o2_c1cu1@co2)|CuPW
+ 175 1 6 0.62000 1.829588 -5.373232 -7.847238 # buck6d->(c3_c1o2@co2)|CuPW
+ 176 1 5 -0.65000 1.387697 -6.440257 -8.379429 # buck6d->(o2_c1cu1@co2)|CuPW
+ 177 1 4 1.06000 5.721101 -7.498732 -13.220510 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 178 1 4 1.06000 7.499124 -5.721413 13.220216 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 179 1 5 -0.65000 8.379506 -6.780087 -11.832904 # buck6d->(o2_c1cu1@co2)|CuPW
+ 180 1 6 0.62000 7.847282 -7.847173 -11.391015 # buck6d->(c3_c1o2@co2)|CuPW
+ 181 1 5 -0.65000 6.779800 -8.378757 -11.832483 # buck6d->(o2_c1cu1@co2)|CuPW
+ 182 1 5 -0.65000 8.378897 -6.780279 11.832493 # buck6d->(o2_c1cu1@co2)|CuPW
+ 183 1 6 0.62000 7.846732 -7.847418 11.390732 # buck6d->(c3_c1o2@co2)|CuPW
+ 184 1 5 -0.65000 6.779278 -8.379076 11.832184 # buck6d->(o2_c1cu1@co2)|CuPW
+ 185 1 5 -0.65000 6.440596 -4.841116 -11.832759 # buck6d->(o2_c1cu1@co2)|CuPW
+ 186 1 6 0.62000 5.373106 -5.372836 -11.391273 # buck6d->(c3_c1o2@co2)|CuPW
+ 187 1 5 -0.65000 4.840898 -6.439842 -11.833101 # buck6d->(o2_c1cu1@co2)|CuPW
+ 188 1 5 -0.65000 6.440669 -4.841149 11.832379 # buck6d->(o2_c1cu1@co2)|CuPW
+ 189 1 6 0.62000 5.373163 -5.372900 11.390944 # buck6d->(c3_c1o2@co2)|CuPW
+ 190 1 5 -0.65000 4.840989 -6.439912 11.832746 # buck6d->(o2_c1cu1@co2)|CuPW
+ 191 1 4 1.06000 13.220340 5.721208 -7.498793 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 192 1 4 1.06000 -13.220340 7.499268 -5.721521 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 193 1 5 -0.65000 -11.832779 8.379301 -6.780392 # buck6d->(o2_c1cu1@co2)|CuPW
+ 194 1 6 0.62000 -11.390960 7.847121 -7.847394 # buck6d->(c3_c1o2@co2)|CuPW
+ 195 1 5 -0.65000 -11.832399 6.779562 -8.379065 # buck6d->(o2_c1cu1@co2)|CuPW
+ 196 1 5 -0.65000 11.832877 8.379317 -6.780505 # buck6d->(o2_c1cu1@co2)|CuPW
+ 197 1 6 0.62000 11.390986 7.847146 -7.847504 # buck6d->(c3_c1o2@co2)|CuPW
+ 198 1 5 -0.65000 11.832409 6.779601 -8.379192 # buck6d->(o2_c1cu1@co2)|CuPW
+ 199 1 5 -0.65000 -11.832370 6.440538 -4.841524 # buck6d->(o2_c1cu1@co2)|CuPW
+ 200 1 6 0.62000 -11.390986 5.373029 -5.373112 # buck6d->(c3_c1o2@co2)|CuPW
+ 201 1 5 -0.65000 -11.832919 4.840757 -6.440147 # buck6d->(o2_c1cu1@co2)|CuPW
+ 202 1 5 -0.65000 11.832417 6.441155 -4.840907 # buck6d->(o2_c1cu1@co2)|CuPW
+ 203 1 6 0.62000 11.390962 5.373697 -5.372577 # buck6d->(c3_c1o2@co2)|CuPW
+ 204 1 5 -0.65000 11.832768 4.841515 -6.439680 # buck6d->(o2_c1cu1@co2)|CuPW
+ 205 1 1 0.15000 10.227460 8.511311 -8.511565 # buck6d->(c3_c2h1@ph)|benzene
+ 206 1 2 -0.12000 9.663493 9.663225 -7.945786 # buck6d->(c3_c2h1@ph)|benzene
+ 207 1 1 0.15000 8.511666 10.227623 -8.511244 # buck6d->(c3_c2h1@ph)|benzene
+ 208 1 2 -0.12000 7.945801 9.663629 -9.663104 # buck6d->(c3_c2h1@ph)|benzene
+ 209 1 1 0.15000 8.511115 8.511679 -10.227423 # buck6d->(c3_c2h1@ph)|benzene
+ 210 1 2 -0.12000 9.663095 7.945977 -9.663492 # buck6d->(c3_c2h1@ph)|benzene
+ 211 1 3 0.12000 10.110332 10.109755 -7.049822 # buck6d->(h1_c1@ph)|benzene
+ 212 1 3 0.12000 7.049903 10.110573 -10.109653 # buck6d->(h1_c1@ph)|benzene
+ 213 1 3 0.12000 10.109766 7.050179 -10.110507 # buck6d->(h1_c1@ph)|benzene
+ 214 1 4 1.06000 7.498802 -0.000109 -7.499331 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 215 1 4 1.06000 5.721290 -0.000080 -5.721511 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 216 1 5 -0.65000 6.779695 -1.387998 -4.841239 # buck6d->(o2_c1cu1@co2)|CuPW
+ 217 1 6 0.62000 7.846913 -1.829736 -5.373269 # buck6d->(c3_c1o2@co2)|CuPW
+ 218 1 5 -0.65000 8.378637 -1.388230 -6.440685 # buck6d->(o2_c1cu1@co2)|CuPW
+ 219 1 5 -0.65000 6.780240 1.387762 -4.841626 # buck6d->(o2_c1cu1@co2)|CuPW
+ 220 1 6 0.62000 7.847478 1.829541 -5.373610 # buck6d->(c3_c1o2@co2)|CuPW
+ 221 1 5 -0.65000 8.379241 1.387975 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW
+ 222 1 5 -0.65000 4.841159 -1.387774 -6.780242 # buck6d->(o2_c1cu1@co2)|CuPW
+ 223 1 6 0.62000 5.373009 -1.829308 -7.847604 # buck6d->(c3_c1o2@co2)|CuPW
+ 224 1 5 -0.65000 6.440140 -1.387579 -8.379712 # buck6d->(o2_c1cu1@co2)|CuPW
+ 225 1 5 -0.65000 4.840791 1.387572 -6.779979 # buck6d->(o2_c1cu1@co2)|CuPW
+ 226 1 6 0.62000 5.372677 1.829102 -7.847333 # buck6d->(c3_c1o2@co2)|CuPW
+ 227 1 5 -0.65000 6.439804 1.387330 -8.379403 # buck6d->(o2_c1cu1@co2)|CuPW
+ 228 1 1 0.15000 10.227566 -4.709048 4.708958 # buck6d->(c3_c2h1@ph)|benzene
+ 229 1 2 -0.12000 9.663406 -3.557113 5.274545 # buck6d->(c3_c2h1@ph)|benzene
+ 230 1 1 0.15000 8.511418 -2.992944 4.709068 # buck6d->(c3_c2h1@ph)|benzene
+ 231 1 2 -0.12000 7.945965 -3.557087 3.557099 # buck6d->(c3_c2h1@ph)|benzene
+ 232 1 1 0.15000 8.511576 -4.708996 2.992933 # buck6d->(c3_c2h1@ph)|benzene
+ 233 1 2 -0.12000 9.663454 -5.274625 3.557061 # buck6d->(c3_c2h1@ph)|benzene
+ 234 1 3 0.12000 10.110260 -3.110333 6.170363 # buck6d->(h1_c1@ph)|benzene
+ 235 1 3 0.12000 7.050152 -3.110280 3.110247 # buck6d->(h1_c1@ph)|benzene
+ 236 1 3 0.12000 10.110221 -6.170504 3.110276 # buck6d->(h1_c1@ph)|benzene
+ 237 1 4 1.06000 7.499068 -13.220525 5.721472 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 238 1 4 1.06000 5.721639 13.220300 7.499368 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 239 1 5 -0.65000 6.780240 11.832821 8.379797 # buck6d->(o2_c1cu1@co2)|CuPW
+ 240 1 6 0.62000 7.847294 11.391067 7.847652 # buck6d->(c3_c1o2@co2)|CuPW
+ 241 1 5 -0.65000 8.379096 11.832548 6.780199 # buck6d->(o2_c1cu1@co2)|CuPW
+ 242 1 5 -0.65000 6.780742 -11.833071 8.379438 # buck6d->(o2_c1cu1@co2)|CuPW
+ 243 1 6 0.62000 7.847802 -11.391294 7.847352 # buck6d->(c3_c1o2@co2)|CuPW
+ 244 1 5 -0.65000 8.379662 -11.832856 6.779934 # buck6d->(o2_c1cu1@co2)|CuPW
+ 245 1 5 -0.65000 4.841679 11.832140 6.440746 # buck6d->(o2_c1cu1@co2)|CuPW
+ 246 1 6 0.62000 5.373318 11.390629 5.373325 # buck6d->(c3_c1o2@co2)|CuPW
+ 247 1 5 -0.65000 6.440532 11.832394 4.841224 # buck6d->(o2_c1cu1@co2)|CuPW
+ 248 1 5 -0.65000 4.841360 -11.832387 6.440958 # buck6d->(o2_c1cu1@co2)|CuPW
+ 249 1 6 0.62000 5.373028 -11.390862 5.373563 # buck6d->(c3_c1o2@co2)|CuPW
+ 250 1 5 -0.65000 6.440253 -11.832658 4.841490 # buck6d->(o2_c1cu1@co2)|CuPW
+ 251 1 1 0.15000 -2.992926 8.511771 4.709197 # buck6d->(c3_c2h1@ph)|benzene
+ 252 1 2 -0.12000 -3.556843 7.945883 3.557300 # buck6d->(c3_c2h1@ph)|benzene
+ 253 1 1 0.15000 -4.708766 8.511148 2.992869 # buck6d->(c3_c2h1@ph)|benzene
+ 254 1 2 -0.12000 -5.274594 9.663071 3.556765 # buck6d->(c3_c2h1@ph)|benzene
+ 255 1 1 0.15000 -4.709267 10.227500 4.708672 # buck6d->(c3_c2h1@ph)|benzene
+ 256 1 2 -0.12000 -3.557372 9.663629 5.274532 # buck6d->(c3_c2h1@ph)|benzene
+ 257 1 3 0.12000 -3.109849 7.049988 3.110802 # buck6d->(h1_c1@ph)|benzene
+ 258 1 3 0.12000 -6.170479 10.109610 3.109791 # buck6d->(h1_c1@ph)|benzene
+ 259 1 3 0.12000 -3.110888 10.110587 6.170464 # buck6d->(h1_c1@ph)|benzene
+ 260 1 4 1.06000 -7.498966 0.000065 7.499083 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 261 1 4 1.06000 -5.721540 0.000055 5.721171 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 262 1 5 -0.65000 -6.780596 -1.387504 4.841296 # buck6d->(o2_c1cu1@co2)|CuPW
+ 263 1 6 0.62000 -7.847683 -1.829257 5.373354 # buck6d->(c3_c1o2@co2)|CuPW
+ 264 1 5 -0.65000 -8.379528 -1.387726 6.440789 # buck6d->(o2_c1cu1@co2)|CuPW
+ 265 1 5 -0.65000 -6.780057 1.387605 4.840649 # buck6d->(o2_c1cu1@co2)|CuPW
+ 266 1 6 0.62000 -7.847115 1.829369 5.372787 # buck6d->(c3_c1o2@co2)|CuPW
+ 267 1 5 -0.65000 -8.378881 1.387864 6.440254 # buck6d->(o2_c1cu1@co2)|CuPW
+ 268 1 5 -0.65000 -4.841088 -1.387887 6.779536 # buck6d->(o2_c1cu1@co2)|CuPW
+ 269 1 6 0.62000 -5.372790 -1.829430 7.846886 # buck6d->(c3_c1o2@co2)|CuPW
+ 270 1 5 -0.65000 -6.440014 -1.387659 8.379000 # buck6d->(o2_c1cu1@co2)|CuPW
+ 271 1 5 -0.65000 -4.841684 1.388065 6.779901 # buck6d->(o2_c1cu1@co2)|CuPW
+ 272 1 6 0.62000 -5.373317 1.829558 7.847292 # buck6d->(c3_c1o2@co2)|CuPW
+ 273 1 5 -0.65000 -6.440519 1.387801 8.379470 # buck6d->(o2_c1cu1@co2)|CuPW
+ 274 1 1 0.15000 -4.709142 -2.992974 -8.511608 # buck6d->(c3_c2h1@ph)|benzene
+ 275 1 2 -0.12000 -3.557176 -3.556874 -7.945827 # buck6d->(c3_c2h1@ph)|benzene
+ 276 1 1 0.15000 -2.992848 -4.708824 -8.511121 # buck6d->(c3_c2h1@ph)|benzene
+ 277 1 2 -0.12000 -3.556757 -5.274582 -9.663088 # buck6d->(c3_c2h1@ph)|benzene
+ 278 1 1 0.15000 -4.708656 -4.709208 -10.227517 # buck6d->(c3_c2h1@ph)|benzene
+ 279 1 2 -0.12000 -5.274438 -3.557307 -9.663551 # buck6d->(c3_c2h1@ph)|benzene
+ 280 1 3 0.12000 -3.110505 -3.109812 -7.050050 # buck6d->(h1_c1@ph)|benzene
+ 281 1 3 0.12000 -3.109781 -6.170435 -10.109684 # buck6d->(h1_c1@ph)|benzene
+ 282 1 3 0.12000 -6.170273 -3.110669 -10.110545 # buck6d->(h1_c1@ph)|benzene
+ 283 1 4 1.06000 -5.721424 -13.220256 -7.499080 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 284 1 4 1.06000 -7.498863 13.220549 -5.721174 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 285 1 5 -0.65000 -6.439959 11.833056 -4.840957 # buck6d->(o2_c1cu1@co2)|CuPW
+ 286 1 6 0.62000 -5.372908 11.391258 -5.373051 # buck6d->(c3_c1o2@co2)|CuPW
+ 287 1 5 -0.65000 -4.841086 11.832798 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW
+ 288 1 5 -0.65000 -6.440255 -11.832657 -4.840937 # buck6d->(o2_c1cu1@co2)|CuPW
+ 289 1 6 0.62000 -5.373196 -11.390940 -5.373036 # buck6d->(c3_c1o2@co2)|CuPW
+ 290 1 5 -0.65000 -4.841379 -11.832425 -6.440510 # buck6d->(o2_c1cu1@co2)|CuPW
+ 291 1 5 -0.65000 -8.379137 11.832590 -6.779659 # buck6d->(o2_c1cu1@co2)|CuPW
+ 292 1 6 0.62000 -7.847460 11.391067 -7.847019 # buck6d->(c3_c1o2@co2)|CuPW
+ 293 1 5 -0.65000 -6.780252 11.832858 -8.379163 # buck6d->(o2_c1cu1@co2)|CuPW
+ 294 1 5 -0.65000 -8.378797 -11.832267 -6.779822 # buck6d->(o2_c1cu1@co2)|CuPW
+ 295 1 6 0.62000 -7.847134 -11.390772 -7.847196 # buck6d->(c3_c1o2@co2)|CuPW
+ 296 1 5 -0.65000 -6.779924 -11.832507 -8.379363 # buck6d->(o2_c1cu1@co2)|CuPW
+ 297 1 4 1.06000 -0.000010 7.499438 -7.498626 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 298 1 4 1.06000 0.000010 5.721381 -5.721351 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 299 1 5 -0.65000 -1.387801 4.841250 -6.779912 # buck6d->(o2_c1cu1@co2)|CuPW
+ 300 1 6 0.62000 -1.829646 5.373411 -7.846952 # buck6d->(c3_c1o2@co2)|CuPW
+ 301 1 5 -0.65000 -1.388259 6.441006 -8.378542 # buck6d->(o2_c1cu1@co2)|CuPW
+ 302 1 5 -0.65000 1.387788 4.841580 -6.780471 # buck6d->(o2_c1cu1@co2)|CuPW
+ 303 1 6 0.62000 1.829665 5.373674 -7.847533 # buck6d->(c3_c1o2@co2)|CuPW
+ 304 1 5 -0.65000 1.388188 6.441224 -8.379182 # buck6d->(o2_c1cu1@co2)|CuPW
+ 305 1 5 -0.65000 -1.387766 6.780039 -4.841004 # buck6d->(o2_c1cu1@co2)|CuPW
+ 306 1 6 0.62000 -1.829202 7.847504 -5.372670 # buck6d->(c3_c1o2@co2)|CuPW
+ 307 1 5 -0.65000 -1.387295 8.379799 -6.439675 # buck6d->(o2_c1cu1@co2)|CuPW
+ 308 1 5 -0.65000 1.387775 6.779674 -4.840895 # buck6d->(o2_c1cu1@co2)|CuPW
+ 309 1 6 0.62000 1.829182 7.847134 -5.372619 # buck6d->(c3_c1o2@co2)|CuPW
+ 310 1 5 -0.65000 1.387369 8.379378 -6.439651 # buck6d->(o2_c1cu1@co2)|CuPW
+ 311 1 4 1.06000 -13.220410 -7.498949 -5.721227 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 312 1 4 1.06000 13.220309 -5.721668 -7.499283 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 313 1 5 -0.65000 -11.833003 -6.780528 -8.379427 # buck6d->(o2_c1cu1@co2)|CuPW
+ 314 1 6 0.62000 -11.391125 -7.847567 -7.847181 # buck6d->(c3_c1o2@co2)|CuPW
+ 315 1 5 -0.65000 -11.832518 -8.379221 -6.779694 # buck6d->(o2_c1cu1@co2)|CuPW
+ 316 1 5 -0.65000 11.832909 -6.780553 -8.379442 # buck6d->(o2_c1cu1@co2)|CuPW
+ 317 1 6 0.62000 11.391063 -7.847628 -7.847167 # buck6d->(c3_c1o2@co2)|CuPW
+ 318 1 5 -0.65000 11.832501 -8.379270 -6.779728 # buck6d->(o2_c1cu1@co2)|CuPW
+ 319 1 5 -0.65000 -11.832449 -4.841200 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW
+ 320 1 6 0.62000 -11.390961 -5.372861 -5.373458 # buck6d->(c3_c1o2@co2)|CuPW
+ 321 1 5 -0.65000 -11.832801 -6.439904 -4.841301 # buck6d->(o2_c1cu1@co2)|CuPW
+ 322 1 5 -0.65000 11.832196 -4.841640 -6.440822 # buck6d->(o2_c1cu1@co2)|CuPW
+ 323 1 6 0.62000 11.390813 -5.373270 -5.373232 # buck6d->(c3_c1o2@co2)|CuPW
+ 324 1 5 -0.65000 11.832670 -6.440280 -4.841060 # buck6d->(o2_c1cu1@co2)|CuPW
+ 325 1 4 1.06000 0.000030 -7.499270 7.498800 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 326 1 4 1.06000 -0.000028 -5.721208 5.721520 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 327 1 5 -0.65000 -1.387619 -4.841330 6.780412 # buck6d->(o2_c1cu1@co2)|CuPW
+ 328 1 6 0.62000 -1.829436 -5.373528 7.847480 # buck6d->(c3_c1o2@co2)|CuPW
+ 329 1 5 -0.65000 -1.388035 -6.441034 8.379128 # buck6d->(o2_c1cu1@co2)|CuPW
+ 330 1 5 -0.65000 1.387492 -4.840985 6.780379 # buck6d->(o2_c1cu1@co2)|CuPW
+ 331 1 6 0.62000 1.829389 -5.373244 7.847456 # buck6d->(c3_c1o2@co2)|CuPW
+ 332 1 5 -0.65000 1.387963 -6.440704 8.379062 # buck6d->(o2_c1cu1@co2)|CuPW
+ 333 1 5 -0.65000 -1.387919 -6.779725 4.841184 # buck6d->(o2_c1cu1@co2)|CuPW
+ 334 1 6 0.62000 -1.829339 -7.847253 5.372857 # buck6d->(c3_c1o2@co2)|CuPW
+ 335 1 5 -0.65000 -1.387437 -8.379461 6.439857 # buck6d->(o2_c1cu1@co2)|CuPW
+ 336 1 5 -0.65000 1.387970 -6.779478 4.841197 # buck6d->(o2_c1cu1@co2)|CuPW
+ 337 1 6 0.62000 1.829392 -7.847032 5.372900 # buck6d->(c3_c1o2@co2)|CuPW
+ 338 1 5 -0.65000 1.387598 -8.379192 6.439910 # buck6d->(o2_c1cu1@co2)|CuPW
+ 339 1 4 1.06000 13.220449 5.721503 7.499118 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 340 1 4 1.06000 -13.220348 7.498781 5.721059 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 341 1 5 -0.65000 -11.832864 6.439763 4.841039 # buck6d->(o2_c1cu1@co2)|CuPW
+ 342 1 6 0.62000 -11.391025 5.372737 5.373238 # buck6d->(c3_c1o2@co2)|CuPW
+ 343 1 5 -0.65000 -11.832477 4.841034 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW
+ 344 1 5 -0.65000 11.833025 6.439854 4.840996 # buck6d->(o2_c1cu1@co2)|CuPW
+ 345 1 6 0.62000 11.391159 5.372844 5.373227 # buck6d->(c3_c1o2@co2)|CuPW
+ 346 1 5 -0.65000 11.832558 4.841161 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW
+ 347 1 5 -0.65000 -11.832247 8.379174 6.779233 # buck6d->(o2_c1cu1@co2)|CuPW
+ 348 1 6 0.62000 -11.390851 7.847509 7.846762 # buck6d->(c3_c1o2@co2)|CuPW
+ 349 1 5 -0.65000 -11.832690 6.780445 8.378912 # buck6d->(o2_c1cu1@co2)|CuPW
+ 350 1 5 -0.65000 11.832371 8.379020 6.779574 # buck6d->(o2_c1cu1@co2)|CuPW
+ 351 1 6 0.62000 11.390927 7.847385 7.847114 # buck6d->(c3_c1o2@co2)|CuPW
+ 352 1 5 -0.65000 11.832813 6.780349 8.379283 # buck6d->(o2_c1cu1@co2)|CuPW
+ 353 1 1 0.15000 -10.227492 8.511619 8.511151 # buck6d->(c3_c2h1@ph)|benzene
+ 354 1 2 -0.12000 -9.663604 7.945829 9.663108 # buck6d->(c3_c2h1@ph)|benzene
+ 355 1 1 0.15000 -8.511709 8.511159 10.227540 # buck6d->(c3_c2h1@ph)|benzene
+ 356 1 2 -0.12000 -7.945900 9.663082 9.663594 # buck6d->(c3_c2h1@ph)|benzene
+ 357 1 1 0.15000 -8.511196 10.227457 8.511650 # buck6d->(c3_c2h1@ph)|benzene
+ 358 1 2 -0.12000 -9.663148 9.663574 7.945871 # buck6d->(c3_c2h1@ph)|benzene
+ 359 1 3 0.12000 -10.110612 7.049979 10.109690 # buck6d->(h1_c1@ph)|benzene
+ 360 1 3 0.12000 -7.050060 10.109680 10.110600 # buck6d->(h1_c1@ph)|benzene
+ 361 1 3 0.12000 -10.109816 10.110647 7.050096 # buck6d->(h1_c1@ph)|benzene
+ 362 1 1 0.15000 -10.227474 -4.708764 -4.709211 # buck6d->(c3_c2h1@ph)|benzene
+ 363 1 2 -0.12000 -9.663153 -3.556847 -5.274570 # buck6d->(c3_c2h1@ph)|benzene
+ 364 1 1 0.15000 -8.511250 -2.992887 -4.708810 # buck6d->(c3_c2h1@ph)|benzene
+ 365 1 2 -0.12000 -7.945794 -3.557149 -3.556888 # buck6d->(c3_c2h1@ph)|benzene
+ 366 1 1 0.15000 -8.511532 -4.709040 -2.992888 # buck6d->(c3_c2h1@ph)|benzene
+ 367 1 2 -0.12000 -9.663448 -5.274443 -3.557247 # buck6d->(c3_c2h1@ph)|benzene
+ 368 1 3 0.12000 -10.109784 -3.109891 -6.170431 # buck6d->(h1_c1@ph)|benzene
+ 369 1 3 0.12000 -7.049932 -3.110483 -3.109989 # buck6d->(h1_c1@ph)|benzene
+ 370 1 3 0.12000 -10.110364 -6.170308 -3.110621 # buck6d->(h1_c1@ph)|benzene
+ 371 1 1 0.15000 2.992750 8.511225 -4.708744 # buck6d->(c3_c2h1@ph)|benzene
+ 372 1 2 -0.12000 3.556734 9.663083 -5.274610 # buck6d->(c3_c2h1@ph)|benzene
+ 373 1 1 0.15000 4.708687 10.227423 -4.709301 # buck6d->(c3_c2h1@ph)|benzene
+ 374 1 2 -0.12000 5.274315 9.663417 -3.557309 # buck6d->(c3_c2h1@ph)|benzene
+ 375 1 1 0.15000 4.708996 8.511436 -2.992969 # buck6d->(c3_c2h1@ph)|benzene
+ 376 1 2 -0.12000 3.557062 7.945717 -3.556901 # buck6d->(c3_c2h1@ph)|benzene
+ 377 1 3 0.12000 3.109773 10.109633 -6.170499 # buck6d->(h1_c1@ph)|benzene
+ 378 1 3 0.12000 6.170080 10.110434 -3.110583 # buck6d->(h1_c1@ph)|benzene
+ 379 1 3 0.12000 3.110427 7.049830 -3.110006 # buck6d->(h1_c1@ph)|benzene
+ 380 1 1 0.15000 4.708882 -2.992819 8.511422 # buck6d->(c3_c2h1@ph)|benzene
+ 381 1 2 -0.12000 5.274592 -3.556944 9.663275 # buck6d->(c3_c2h1@ph)|benzene
+ 382 1 1 0.15000 4.709074 -4.708832 10.227451 # buck6d->(c3_c2h1@ph)|benzene
+ 383 1 2 -0.12000 3.557154 -5.274516 9.663398 # buck6d->(c3_c2h1@ph)|benzene
+ 384 1 1 0.15000 2.992933 -4.709046 8.511459 # buck6d->(c3_c2h1@ph)|benzene
+ 385 1 2 -0.12000 3.557040 -3.557138 7.945853 # buck6d->(c3_c2h1@ph)|benzene
+ 386 1 3 0.12000 6.170521 -3.110156 10.109929 # buck6d->(h1_c1@ph)|benzene
+ 387 1 3 0.12000 3.110442 -6.170369 10.110252 # buck6d->(h1_c1@ph)|benzene
+ 388 1 3 0.12000 3.110320 -3.110521 7.049872 # buck6d->(h1_c1@ph)|benzene
+ 389 1 4 1.06000 -5.721514 5.721203 -0.000136 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 390 1 4 1.06000 -7.498914 7.499138 -0.000087 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 391 1 5 -0.65000 -6.439861 8.378982 1.387531 # buck6d->(o2_c1cu1@co2)|CuPW
+ 392 1 6 0.62000 -5.372746 7.846892 1.829340 # buck6d->(c3_c1o2@co2)|CuPW
+ 393 1 5 -0.65000 -4.840981 6.779463 1.387834 # buck6d->(o2_c1cu1@co2)|CuPW
+ 394 1 5 -0.65000 -6.440386 8.379527 -1.387728 # buck6d->(o2_c1cu1@co2)|CuPW
+ 395 1 6 0.62000 -5.373303 7.847372 -1.829536 # buck6d->(c3_c1o2@co2)|CuPW
+ 396 1 5 -0.65000 -4.841590 6.779905 -1.388084 # buck6d->(o2_c1cu1@co2)|CuPW
+ 397 1 5 -0.65000 -8.379308 6.440683 1.387776 # buck6d->(o2_c1cu1@co2)|CuPW
+ 398 1 6 0.62000 -7.847549 5.373250 1.829282 # buck6d->(c3_c1o2@co2)|CuPW
+ 399 1 5 -0.65000 -6.780459 4.841131 1.387452 # buck6d->(o2_c1cu1@co2)|CuPW
+ 400 1 5 -0.65000 -8.379017 6.440635 -1.388074 # buck6d->(o2_c1cu1@co2)|CuPW
+ 401 1 6 0.62000 -7.847280 5.373165 -1.829540 # buck6d->(c3_c1o2@co2)|CuPW
+ 402 1 5 -0.65000 -6.780193 4.841036 -1.387769 # buck6d->(o2_c1cu1@co2)|CuPW
+ 403 1 4 1.06000 7.499192 5.721480 13.220423 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 404 1 4 1.06000 5.721037 7.498670 -13.220306 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 405 1 5 -0.65000 4.840494 6.440026 11.833091 # buck6d->(o2_c1cu1@co2)|CuPW
+ 406 1 6 0.62000 5.372850 5.373077 11.391171 # buck6d->(c3_c1o2@co2)|CuPW
+ 407 1 5 -0.65000 6.440405 4.841512 11.832556 # buck6d->(o2_c1cu1@co2)|CuPW
+ 408 1 5 -0.65000 4.841373 6.439463 -11.832893 # buck6d->(o2_c1cu1@co2)|CuPW
+ 409 1 6 0.62000 5.373628 5.372448 -11.391076 # buck6d->(c3_c1o2@co2)|CuPW
+ 410 1 5 -0.65000 6.441132 4.840775 -11.832494 # buck6d->(o2_c1cu1@co2)|CuPW
+ 411 1 5 -0.65000 6.779525 8.378728 11.832372 # buck6d->(o2_c1cu1@co2)|CuPW
+ 412 1 6 0.62000 7.847104 7.847192 11.390964 # buck6d->(c3_c1o2@co2)|CuPW
+ 413 1 5 -0.65000 8.379390 6.780194 11.832833 # buck6d->(o2_c1cu1@co2)|CuPW
+ 414 1 5 -0.65000 6.779236 8.379127 -11.832228 # buck6d->(o2_c1cu1@co2)|CuPW
+ 415 1 6 0.62000 7.846796 7.847532 -11.390822 # buck6d->(c3_c1o2@co2)|CuPW
+ 416 1 5 -0.65000 8.379012 6.780505 -11.832691 # buck6d->(o2_c1cu1@co2)|CuPW
+ 417 1 4 1.06000 5.721629 -5.721062 0.000180 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 418 1 4 1.06000 7.498938 -7.499088 0.000113 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 419 1 5 -0.65000 6.440437 -8.379354 1.387863 # buck6d->(o2_c1cu1@co2)|CuPW
+ 420 1 6 0.62000 5.373345 -7.847165 1.829657 # buck6d->(c3_c1o2@co2)|CuPW
+ 421 1 5 -0.65000 4.841735 -6.779644 1.388239 # buck6d->(o2_c1cu1@co2)|CuPW
+ 422 1 5 -0.65000 6.439901 -8.379075 -1.387532 # buck6d->(o2_c1cu1@co2)|CuPW
+ 423 1 6 0.62000 5.372808 -7.846935 -1.829371 # buck6d->(c3_c1o2@co2)|CuPW
+ 424 1 5 -0.65000 4.841162 -6.779443 -1.387859 # buck6d->(o2_c1cu1@co2)|CuPW
+ 425 1 5 -0.65000 8.379182 -6.440576 1.387981 # buck6d->(o2_c1cu1@co2)|CuPW
+ 426 1 6 0.62000 7.847505 -5.373107 1.829449 # buck6d->(c3_c1o2@co2)|CuPW
+ 427 1 5 -0.65000 6.780434 -4.840886 1.387680 # buck6d->(o2_c1cu1@co2)|CuPW
+ 428 1 5 -0.65000 8.379239 -6.440518 -1.387662 # buck6d->(o2_c1cu1@co2)|CuPW
+ 429 1 6 0.62000 7.847566 -5.373053 -1.829119 # buck6d->(c3_c1o2@co2)|CuPW
+ 430 1 5 -0.65000 6.780517 -4.840822 -1.387267 # buck6d->(o2_c1cu1@co2)|CuPW
+ 431 1 4 1.06000 -5.721481 -7.499133 -13.220518 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 432 1 4 1.06000 -7.498886 -5.721212 13.220327 # buck6d->(cu5_cu1o4@cu2)|CuPW
+ 433 1 5 -0.65000 -6.439843 -4.841307 -11.832829 # buck6d->(o2_c1cu1@co2)|CuPW
+ 434 1 6 0.62000 -5.372675 -5.373411 -11.391061 # buck6d->(c3_c1o2@co2)|CuPW
+ 435 1 5 -0.65000 -4.840940 -6.440799 -11.832612 # buck6d->(o2_c1cu1@co2)|CuPW
+ 436 1 5 -0.65000 -6.440426 -4.840729 11.832648 # buck6d->(o2_c1cu1@co2)|CuPW
+ 437 1 6 0.62000 -5.373254 -5.372925 11.390891 # buck6d->(c3_c1o2@co2)|CuPW
+ 438 1 5 -0.65000 -4.841595 -6.440313 11.832402 # buck6d->(o2_c1cu1@co2)|CuPW
+ 439 1 5 -0.65000 -8.379253 -6.779733 -11.832607 # buck6d->(o2_c1cu1@co2)|CuPW
+ 440 1 6 0.62000 -7.847514 -7.847150 -11.391064 # buck6d->(c3_c1o2@co2)|CuPW
+ 441 1 5 -0.65000 -6.780381 -8.379252 -11.832864 # buck6d->(o2_c1cu1@co2)|CuPW
+ 442 1 5 -0.65000 -8.378933 -6.779810 11.832354 # buck6d->(o2_c1cu1@co2)|CuPW
+ 443 1 6 0.62000 -7.847208 -7.847261 11.390834 # buck6d->(c3_c1o2@co2)|CuPW
+ 444 1 5 -0.65000 -6.780081 -8.379371 11.832560 # buck6d->(o2_c1cu1@co2)|CuPW
+ 445 1 1 0.15000 -10.227503 8.511331 -8.511515 # buck6d->(c3_c2h1@ph)|benzene
+ 446 1 2 -0.12000 -9.663471 9.663281 -7.945823 # buck6d->(c3_c2h1@ph)|benzene
+ 447 1 1 0.15000 -8.511527 10.227561 -8.511273 # buck6d->(c3_c2h1@ph)|benzene
+ 448 1 2 -0.12000 -7.945893 9.663485 -9.663176 # buck6d->(c3_c2h1@ph)|benzene
+ 449 1 1 0.15000 -8.511335 8.511544 -10.227437 # buck6d->(c3_c2h1@ph)|benzene
+ 450 1 2 -0.12000 -9.663267 7.945873 -9.663410 # buck6d->(c3_c2h1@ph)|benzene
+ 451 1 3 0.12000 -10.110353 10.109983 -7.049983 # buck6d->(h1_c1@ph)|benzene
+ 452 1 3 0.12000 -7.050025 10.110354 -10.109875 # buck6d->(h1_c1@ph)|benzene
+ 453 1 3 0.12000 -10.109984 7.050043 -10.110331 # buck6d->(h1_c1@ph)|benzene
+ 454 1 1 0.15000 -8.511137 -4.708656 2.992972 # buck6d->(c3_c2h1@ph)|benzene
+ 455 1 2 -0.12000 -9.663076 -5.274450 3.556858 # buck6d->(c3_c2h1@ph)|benzene
+ 456 1 1 0.15000 -10.227483 -4.709149 4.708774 # buck6d->(c3_c2h1@ph)|benzene
+ 457 1 2 -0.12000 -9.663548 -3.557234 5.274594 # buck6d->(c3_c2h1@ph)|benzene
+ 458 1 1 0.15000 -8.511671 -2.992819 4.709247 # buck6d->(c3_c2h1@ph)|benzene
+ 459 1 2 -0.12000 -7.945812 -3.556742 3.557346 # buck6d->(c3_c2h1@ph)|benzene
+ 460 1 3 0.12000 -10.109672 -6.170289 3.109845 # buck6d->(h1_c1@ph)|benzene
+ 461 1 3 0.12000 -10.110479 -3.110700 6.170510 # buck6d->(h1_c1@ph)|benzene
+ 462 1 3 0.12000 -7.049927 -3.109766 3.110806 # buck6d->(h1_c1@ph)|benzene
+ 463 1 1 0.15000 4.708798 8.511155 2.992854 # buck6d->(c3_c2h1@ph)|benzene
+ 464 1 2 -0.12000 3.556867 7.945676 3.557062 # buck6d->(c3_c2h1@ph)|benzene
+ 465 1 1 0.15000 2.992773 8.511412 4.708931 # buck6d->(c3_c2h1@ph)|benzene
+ 466 1 2 -0.12000 3.556995 9.663287 5.274489 # buck6d->(c3_c2h1@ph)|benzene
+ 467 1 1 0.15000 4.708997 10.227321 4.708944 # buck6d->(c3_c2h1@ph)|benzene
+ 468 1 2 -0.12000 5.274382 9.663112 3.556953 # buck6d->(c3_c2h1@ph)|benzene
+ 469 1 3 0.12000 3.110053 7.049770 3.110391 # buck6d->(h1_c1@ph)|benzene
+ 470 1 3 0.12000 3.110176 10.110166 6.170281 # buck6d->(h1_c1@ph)|benzene
+ 471 1 3 0.12000 6.170147 10.109901 3.109987 # buck6d->(h1_c1@ph)|benzene
+ 472 1 1 0.15000 4.709029 -2.992893 -8.511585 # buck6d->(c3_c2h1@ph)|benzene
+ 473 1 2 -0.12000 5.274703 -3.557035 -9.663444 # buck6d->(c3_c2h1@ph)|benzene
+ 474 1 1 0.15000 4.709105 -4.708875 -10.227633 # buck6d->(c3_c2h1@ph)|benzene
+ 475 1 2 -0.12000 3.557209 -5.274508 -9.663436 # buck6d->(c3_c2h1@ph)|benzene
+ 476 1 1 0.15000 2.993037 -4.709024 -8.511464 # buck6d->(c3_c2h1@ph)|benzene
+ 477 1 2 -0.12000 3.557149 -3.557068 -7.945966 # buck6d->(c3_c2h1@ph)|benzene
+ 478 1 3 0.12000 6.170693 -3.110358 -10.110101 # buck6d->(h1_c1@ph)|benzene
+ 479 1 3 0.12000 3.110500 -6.170392 -10.110228 # buck6d->(h1_c1@ph)|benzene
+ 480 1 3 0.12000 3.110370 -3.110237 -7.050128 # buck6d->(h1_c1@ph)|benzene
+ 481 1 1 0.15000 8.511679 -10.227580 8.511305 # buck6d->(c3_c2h1@ph)|benzene
+ 482 1 2 -0.12000 9.663502 -9.663155 7.945863 # buck6d->(c3_c2h1@ph)|benzene
+ 483 1 1 0.15000 10.227484 -8.511244 8.511629 # buck6d->(c3_c2h1@ph)|benzene
+ 484 1 2 -0.12000 9.663120 -7.945893 9.663552 # buck6d->(c3_c2h1@ph)|benzene
+ 485 1 1 0.15000 8.511133 -8.511584 10.227426 # buck6d->(c3_c2h1@ph)|benzene
+ 486 1 2 -0.12000 7.945810 -9.663557 9.663154 # buck6d->(c3_c2h1@ph)|benzene
+ 487 1 3 0.12000 10.110339 -10.109672 7.049889 # buck6d->(h1_c1@ph)|benzene
+ 488 1 3 0.12000 10.109816 -7.050112 10.110583 # buck6d->(h1_c1@ph)|benzene
+ 489 1 3 0.12000 7.049929 -10.110490 10.109737 # buck6d->(h1_c1@ph)|benzene
+ 490 1 1 0.15000 -4.709023 -8.511450 -2.992905 # buck6d->(c3_c2h1@ph)|benzene
+ 491 1 2 -0.12000 -5.274614 -9.663359 -3.557037 # buck6d->(c3_c2h1@ph)|benzene
+ 492 1 1 0.15000 -4.709029 -10.227503 -4.708971 # buck6d->(c3_c2h1@ph)|benzene
+ 493 1 2 -0.12000 -3.557127 -9.663456 -5.274583 # buck6d->(c3_c2h1@ph)|benzene
+ 494 1 1 0.15000 -2.992894 -8.511596 -4.709006 # buck6d->(c3_c2h1@ph)|benzene
+ 495 1 2 -0.12000 -3.557102 -7.945954 -3.557130 # buck6d->(c3_c2h1@ph)|benzene
+ 496 1 3 0.12000 -6.170479 -10.110118 -3.110248 # buck6d->(h1_c1@ph)|benzene
+ 497 1 3 0.12000 -3.110423 -10.110257 -6.170486 # buck6d->(h1_c1@ph)|benzene
+ 498 1 3 0.12000 -3.110358 -7.050008 -3.110481 # buck6d->(h1_c1@ph)|benzene
+ 499 1 1 0.15000 8.511258 4.708780 -2.992828 # buck6d->(c3_c2h1@ph)|benzene
+ 500 1 2 -0.12000 7.945892 3.556890 -3.557243 # buck6d->(c3_c2h1@ph)|benzene
+ 501 1 1 0.15000 8.511611 2.992972 -4.709205 # buck6d->(c3_c2h1@ph)|benzene
+ 502 1 2 -0.12000 9.663599 3.557404 -5.274419 # buck6d->(c3_c2h1@ph)|benzene
+ 503 1 1 0.15000 10.227505 4.709346 -4.708605 # buck6d->(c3_c2h1@ph)|benzene
+ 504 1 2 -0.12000 9.663136 5.274681 -3.556702 # buck6d->(c3_c2h1@ph)|benzene
+ 505 1 3 0.12000 7.050026 3.109925 -3.110642 # buck6d->(h1_c1@ph)|benzene
+ 506 1 3 0.12000 10.110685 3.110798 -6.170207 # buck6d->(h1_c1@ph)|benzene
+ 507 1 3 0.12000 10.109649 6.170567 -3.109688 # buck6d->(h1_c1@ph)|benzene
+ 508 1 1 0.15000 -2.992911 4.708913 8.511240 # buck6d->(c3_c2h1@ph)|benzene
+ 509 1 2 -0.12000 -3.556887 5.274570 9.663205 # buck6d->(c3_c2h1@ph)|benzene
+ 510 1 1 0.15000 -4.708782 4.709099 10.227544 # buck6d->(c3_c2h1@ph)|benzene
+ 511 1 2 -0.12000 -5.274472 3.557208 9.663457 # buck6d->(c3_c2h1@ph)|benzene
+ 512 1 1 0.15000 -4.709077 2.992940 8.511525 # buck6d->(c3_c2h1@ph)|benzene
+ 513 1 2 -0.12000 -3.557111 3.556937 7.945847 # buck6d->(c3_c2h1@ph)|benzene
+ 514 1 3 0.12000 -3.109988 6.170416 10.109898 # buck6d->(h1_c1@ph)|benzene
+ 515 1 3 0.12000 -6.170356 3.110557 10.110346 # buck6d->(h1_c1@ph)|benzene
+ 516 1 3 0.12000 -3.110329 3.109915 7.050112 # buck6d->(h1_c1@ph)|benzene
+ 517 1 1 0.15000 8.511448 -8.511329 -10.227492 # buck6d->(c3_c2h1@ph)|benzene
+ 518 1 2 -0.12000 9.663386 -7.945898 -9.663234 # buck6d->(c3_c2h1@ph)|benzene
+ 519 1 1 0.15000 10.227507 -8.511542 -8.511330 # buck6d->(c3_c2h1@ph)|benzene
+ 520 1 2 -0.12000 9.663309 -9.663427 -7.945774 # buck6d->(c3_c2h1@ph)|benzene
+ 521 1 1 0.15000 8.511470 -10.227501 -8.511487 # buck6d->(c3_c2h1@ph)|benzene
+ 522 1 2 -0.12000 7.945881 -9.663279 -9.663377 # buck6d->(c3_c2h1@ph)|benzene
+ 523 1 3 0.12000 10.110223 -7.050007 -10.109909 # buck6d->(h1_c1@ph)|benzene
+ 524 1 3 0.12000 10.109967 -10.110199 -7.049837 # buck6d->(h1_c1@ph)|benzene
+ 525 1 3 0.12000 7.049998 -10.110001 -10.110164 # buck6d->(h1_c1@ph)|benzene
+ 526 1 1 0.15000 -2.992912 -8.511380 4.708857 # buck6d->(c3_c2h1@ph)|benzene
+ 527 1 2 -0.12000 -3.556975 -9.663276 5.274577 # buck6d->(c3_c2h1@ph)|benzene
+ 528 1 1 0.15000 -4.708863 -10.227580 4.709107 # buck6d->(c3_c2h1@ph)|benzene
+ 529 1 2 -0.12000 -5.274601 -9.663549 3.557218 # buck6d->(c3_c2h1@ph)|benzene
+ 530 1 1 0.15000 -4.709178 -8.511611 2.992973 # buck6d->(c3_c2h1@ph)|benzene
+ 531 1 2 -0.12000 -3.557220 -7.945949 3.556960 # buck6d->(c3_c2h1@ph)|benzene
+ 532 1 3 0.12000 -3.110165 -10.109862 6.170526 # buck6d->(h1_c1@ph)|benzene
+ 533 1 3 0.12000 -6.170449 -10.110475 3.110554 # buck6d->(h1_c1@ph)|benzene
+ 534 1 3 0.12000 -3.110519 -7.050112 3.110049 # buck6d->(h1_c1@ph)|benzene
+ 535 1 1 0.15000 10.227608 4.708889 4.709090 # buck6d->(c3_c2h1@ph)|benzene
+ 536 1 2 -0.12000 9.663249 3.556998 5.274500 # buck6d->(c3_c2h1@ph)|benzene
+ 537 1 1 0.15000 8.511239 2.993082 4.708831 # buck6d->(c3_c2h1@ph)|benzene
+ 538 1 2 -0.12000 7.946003 3.557382 3.556831 # buck6d->(c3_c2h1@ph)|benzene
+ 539 1 1 0.15000 8.511804 4.709277 2.992826 # buck6d->(c3_c2h1@ph)|benzene
+ 540 1 2 -0.12000 9.663650 5.274722 3.557217 # buck6d->(c3_c2h1@ph)|benzene
+ 541 1 3 0.12000 10.109958 3.110026 6.170297 # buck6d->(h1_c1@ph)|benzene
+ 542 1 3 0.12000 7.050200 3.110743 3.109790 # buck6d->(h1_c1@ph)|benzene
+ 543 1 3 0.12000 10.110488 6.170709 3.110720 # buck6d->(h1_c1@ph)|benzene
+ 544 1 1 0.15000 -4.708901 4.708949 -10.227450 # buck6d->(c3_c2h1@ph)|benzene
+ 545 1 2 -0.12000 -3.556979 5.274522 -9.663292 # buck6d->(c3_c2h1@ph)|benzene
+ 546 1 1 0.15000 -2.992919 4.709034 -8.511308 # buck6d->(c3_c2h1@ph)|benzene
+ 547 1 2 -0.12000 -3.557045 3.557023 -7.945834 # buck6d->(c3_c2h1@ph)|benzene
+ 548 1 1 0.15000 -4.708978 2.992831 -8.511424 # buck6d->(c3_c2h1@ph)|benzene
+ 549 1 2 -0.12000 -5.274494 3.557022 -9.663325 # buck6d->(c3_c2h1@ph)|benzene
+ 550 1 3 0.12000 -3.110088 6.170273 -10.110190 # buck6d->(h1_c1@ph)|benzene
+ 551 1 3 0.12000 -3.110234 3.110172 -7.050031 # buck6d->(h1_c1@ph)|benzene
+ 552 1 3 0.12000 -6.170354 3.110243 -10.110132 # buck6d->(h1_c1@ph)|benzene
+ 553 1 1 0.15000 -8.511582 -8.511282 -10.227503 # buck6d->(c3_c2h1@ph)|benzene
+ 554 1 2 -0.12000 -7.945951 -9.663204 -9.663400 # buck6d->(c3_c2h1@ph)|benzene
+ 555 1 1 0.15000 -8.511367 -10.227417 -8.511453 # buck6d->(c3_c2h1@ph)|benzene
+ 556 1 2 -0.12000 -9.663341 -9.663429 -7.945813 # buck6d->(c3_c2h1@ph)|benzene
+ 557 1 1 0.15000 -10.227575 -8.511535 -8.511330 # buck6d->(c3_c2h1@ph)|benzene
+ 558 1 2 -0.12000 -9.663487 -7.945814 -9.663204 # buck6d->(c3_c2h1@ph)|benzene
+ 559 1 3 0.12000 -7.050112 -10.109934 -10.110289 # buck6d->(h1_c1@ph)|benzene
+ 560 1 3 0.12000 -10.110082 -10.110336 -7.049997 # buck6d->(h1_c1@ph)|benzene
+ 561 1 3 0.12000 -10.110290 -7.049881 -10.109826 # buck6d->(h1_c1@ph)|benzene
+ 562 1 1 0.15000 -8.511552 4.709117 2.992867 # buck6d->(c3_c2h1@ph)|benzene
+ 563 1 2 -0.12000 -9.663456 5.274515 3.557199 # buck6d->(c3_c2h1@ph)|benzene
+ 564 1 1 0.15000 -10.227472 4.708760 4.709113 # buck6d->(c3_c2h1@ph)|benzene
+ 565 1 2 -0.12000 -9.663159 3.556876 5.274549 # buck6d->(c3_c2h1@ph)|benzene
+ 566 1 1 0.15000 -8.511271 2.992898 4.708810 # buck6d->(c3_c2h1@ph)|benzene
+ 567 1 2 -0.12000 -7.945824 3.557215 3.556894 # buck6d->(c3_c2h1@ph)|benzene
+ 568 1 3 0.12000 -10.110344 6.170412 3.110599 # buck6d->(h1_c1@ph)|benzene
+ 569 1 3 0.12000 -10.109768 3.109969 6.170443 # buck6d->(h1_c1@ph)|benzene
+ 570 1 3 0.12000 -7.049905 3.110624 3.110041 # buck6d->(h1_c1@ph)|benzene
+ 571 1 1 0.15000 2.992821 -8.511249 4.708791 # buck6d->(c3_c2h1@ph)|benzene
+ 572 1 2 -0.12000 3.557063 -7.945779 3.556914 # buck6d->(c3_c2h1@ph)|benzene
+ 573 1 1 0.15000 4.709026 -8.511430 2.992956 # buck6d->(c3_c2h1@ph)|benzene
+ 574 1 2 -0.12000 5.274426 -9.663408 3.557214 # buck6d->(c3_c2h1@ph)|benzene
+ 575 1 1 0.15000 4.708832 -10.227459 4.709167 # buck6d->(c3_c2h1@ph)|benzene
+ 576 1 2 -0.12000 3.556850 -9.663183 5.274534 # buck6d->(c3_c2h1@ph)|benzene
+ 577 1 3 0.12000 3.110318 -7.049975 3.109954 # buck6d->(h1_c1@ph)|benzene
+ 578 1 3 0.12000 6.170202 -10.110358 3.110429 # buck6d->(h1_c1@ph)|benzene
+ 579 1 3 0.12000 3.109890 -10.109872 6.170342 # buck6d->(h1_c1@ph)|benzene
+ 580 1 1 0.15000 4.709421 4.708545 -10.227566 # buck6d->(c3_c2h1@ph)|benzene
+ 581 1 2 -0.12000 3.557498 5.274423 -9.663687 # buck6d->(c3_c2h1@ph)|benzene
+ 582 1 1 0.15000 2.993081 4.709264 -8.511704 # buck6d->(c3_c2h1@ph)|benzene
+ 583 1 2 -0.12000 3.556971 3.557262 -7.945974 # buck6d->(c3_c2h1@ph)|benzene
+ 584 1 1 0.15000 4.708834 2.992776 -8.511350 # buck6d->(c3_c2h1@ph)|benzene
+ 585 1 2 -0.12000 5.274785 3.556684 -9.663172 # buck6d->(c3_c2h1@ph)|benzene
+ 586 1 3 0.12000 3.110945 6.170220 -10.110820 # buck6d->(h1_c1@ph)|benzene
+ 587 1 3 0.12000 3.110012 3.110676 -7.050112 # buck6d->(h1_c1@ph)|benzene
+ 588 1 3 0.12000 6.170787 3.109798 -10.109598 # buck6d->(h1_c1@ph)|benzene
+ 589 1 1 0.15000 -8.511446 -8.511431 10.227428 # buck6d->(c3_c2h1@ph)|benzene
+ 590 1 2 -0.12000 -7.945961 -9.663387 9.663227 # buck6d->(c3_c2h1@ph)|benzene
+ 591 1 1 0.15000 -8.511558 -10.227488 8.511293 # buck6d->(c3_c2h1@ph)|benzene
+ 592 1 2 -0.12000 -9.663484 -9.663246 7.945824 # buck6d->(c3_c2h1@ph)|benzene
+ 593 1 1 0.15000 -10.227567 -8.511318 8.511466 # buck6d->(c3_c2h1@ph)|benzene
+ 594 1 2 -0.12000 -9.663367 -7.945805 9.663378 # buck6d->(c3_c2h1@ph)|benzene
+ 595 1 3 0.12000 -7.050151 -10.110286 10.109983 # buck6d->(h1_c1@ph)|benzene
+ 596 1 3 0.12000 -10.110344 -10.109936 7.049952 # buck6d->(h1_c1@ph)|benzene
+ 597 1 3 0.12000 -10.110136 -7.049977 10.110250 # buck6d->(h1_c1@ph)|benzene
+ 598 1 1 0.15000 -10.227461 4.708876 -4.709049 # buck6d->(c3_c2h1@ph)|benzene
+ 599 1 2 -0.12000 -9.663222 3.556970 -5.274564 # buck6d->(c3_c2h1@ph)|benzene
+ 600 1 1 0.15000 -8.511366 2.992789 -4.708915 # buck6d->(c3_c2h1@ph)|benzene
+ 601 1 2 -0.12000 -7.945800 3.557031 -3.557029 # buck6d->(c3_c2h1@ph)|benzene
+ 602 1 1 0.15000 -8.511428 4.708966 -2.992963 # buck6d->(c3_c2h1@ph)|benzene
+ 603 1 2 -0.12000 -9.663360 5.274470 -3.557110 # buck6d->(c3_c2h1@ph)|benzene
+ 604 1 3 0.12000 -10.109855 3.110235 -6.170533 # buck6d->(h1_c1@ph)|benzene
+ 605 1 3 0.12000 -7.049905 3.110310 -3.110259 # buck6d->(h1_c1@ph)|benzene
+ 606 1 3 0.12000 -10.110239 6.170270 -3.110307 # buck6d->(h1_c1@ph)|benzene
+ 607 1 1 0.15000 4.708720 -8.511190 -2.992896 # buck6d->(c3_c2h1@ph)|benzene
+ 608 1 2 -0.12000 5.274366 -9.663136 -3.556992 # buck6d->(c3_c2h1@ph)|benzene
+ 609 1 1 0.15000 4.709030 -10.227389 -4.709003 # buck6d->(c3_c2h1@ph)|benzene
+ 610 1 2 -0.12000 3.557043 -9.663451 -5.274617 # buck6d->(c3_c2h1@ph)|benzene
+ 611 1 1 0.15000 2.992800 -8.511566 -4.709105 # buck6d->(c3_c2h1@ph)|benzene
+ 612 1 2 -0.12000 3.556811 -7.945789 -3.557218 # buck6d->(c3_c2h1@ph)|benzene
+ 613 1 3 0.12000 6.170145 -10.109882 -3.110023 # buck6d->(h1_c1@ph)|benzene
+ 614 1 3 0.12000 3.110259 -10.110395 -6.170399 # buck6d->(h1_c1@ph)|benzene
+ 615 1 3 0.12000 3.109923 -7.049884 -3.110617 # buck6d->(h1_c1@ph)|benzene
+ 616 1 1 0.15000 2.992974 4.708806 8.511215 # buck6d->(c3_c2h1@ph)|benzene
+ 617 1 2 -0.12000 3.557316 3.556866 7.945895 # buck6d->(c3_c2h1@ph)|benzene
+ 618 1 1 0.15000 4.709193 2.992885 8.511718 # buck6d->(c3_c2h1@ph)|benzene
+ 619 1 2 -0.12000 5.274668 3.557179 9.663585 # buck6d->(c3_c2h1@ph)|benzene
+ 620 1 1 0.15000 4.708875 4.709040 10.227563 # buck6d->(c3_c2h1@ph)|benzene
+ 621 1 2 -0.12000 3.556982 5.274471 9.663177 # buck6d->(c3_c2h1@ph)|benzene
+ 622 1 3 0.12000 3.110737 3.109918 7.050015 # buck6d->(h1_c1@ph)|benzene
+ 623 1 3 0.12000 6.170608 3.110615 10.110446 # buck6d->(h1_c1@ph)|benzene
+ 624 1 3 0.12000 3.110106 6.170366 10.109792 # buck6d->(h1_c1@ph)|benzene
+
+Bonds
+
+ 1 1 1 2 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2 1 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 3 2 1 240 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 4 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 5 3 2 7 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 6 1 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 7 2 3 351 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 8 1 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 9 3 4 8 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 10 1 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 11 2 5 412 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 12 3 6 9 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 13 4 10 11 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',)
+ 14 5 10 14 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 15 5 10 17 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 16 5 10 20 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 17 5 10 23 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 18 5 11 12 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 19 5 11 15 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 20 5 11 18 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 21 5 11 21 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 22 6 12 13 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 23 6 13 14 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 24 2 13 380 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 25 6 15 16 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 26 6 16 17 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 27 2 16 618 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 28 6 18 19 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 29 6 19 20 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 30 2 19 230 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 31 6 21 22 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 32 6 22 23 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 33 2 22 537 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 34 1 24 25 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 35 1 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 36 2 24 217 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 37 1 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 38 3 25 30 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 39 1 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 40 2 26 323 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 41 1 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 42 3 27 31 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 43 1 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 44 2 28 429 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 45 3 29 32 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 46 4 33 34 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',)
+ 47 5 33 37 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 48 5 33 40 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 49 5 33 43 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 50 5 33 46 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 51 5 34 35 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 52 5 34 38 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 53 5 34 41 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 54 5 34 44 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 55 6 35 36 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 56 6 36 37 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 57 2 36 521 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 58 6 38 39 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 59 6 39 40 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 60 2 39 207 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 61 6 41 42 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 62 6 42 43 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 63 2 42 609 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 64 6 44 45 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 65 6 45 46 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 66 2 45 373 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 67 1 47 48 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 68 1 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 69 2 47 306 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 70 1 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 71 3 48 53 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 72 1 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 73 2 49 286 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 74 1 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 75 3 50 54 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 76 1 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 77 2 51 395 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 78 3 52 55 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 79 4 56 57 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',)
+ 80 5 56 60 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 81 5 56 63 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 82 5 56 66 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 83 5 56 69 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 84 5 57 58 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 85 5 57 61 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 86 5 57 64 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 87 5 57 67 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 88 6 58 59 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 89 6 59 60 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 90 2 59 274 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 91 6 61 62 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 92 6 62 63 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 93 2 62 548 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 94 6 64 65 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 95 6 65 66 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 96 2 65 364 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 97 6 67 68 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 98 6 68 69 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 99 2 68 600 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 100 1 70 71 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 101 1 70 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 102 2 70 328 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 103 1 71 72 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 104 3 71 76 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 105 1 72 73 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 106 2 72 269 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 107 1 73 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 108 3 73 77 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 109 1 74 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 110 2 74 437 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 111 3 75 78 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 112 4 79 80 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',)
+ 113 5 79 83 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 114 5 79 86 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 115 5 79 89 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 116 5 79 92 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 117 5 80 81 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 118 5 80 84 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 119 5 80 87 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 120 5 80 90 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 121 6 81 82 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 122 6 82 83 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 123 2 82 255 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 124 6 84 85 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 125 6 85 86 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 126 2 85 528 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 127 6 87 88 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 128 6 88 89 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 129 2 88 357 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 130 6 90 91 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 131 6 91 92 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 132 2 91 591 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 133 4 93 94 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',)
+ 134 5 93 97 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 135 5 93 100 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 136 5 93 103 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 137 5 93 106 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 138 5 94 95 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 139 5 94 98 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 140 5 94 101 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 141 5 94 104 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 142 6 95 96 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 143 6 96 97 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 144 2 96 499 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 145 6 98 99 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 146 6 99 100 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 147 2 99 539 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
+ 148 6 101 102 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 149 6 102 103 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 150 2 102 375 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',)
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+
+Angles
+
+ 1 1 2 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 2 2 240 1 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 3 2 240 1 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 4 1 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 5 3 1 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 6 3 3 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 7 1 2 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 8 2 351 3 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 9 2 351 3 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 10 1 3 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 11 3 3 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 12 3 5 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 13 1 4 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 14 2 412 5 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 15 2 412 5 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 16 1 1 6 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 17 3 1 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 18 3 5 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 19 4 11 10 14 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 20 4 11 10 17 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 21 4 11 10 20 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 22 4 11 10 23 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 23 5 14 10 17 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 24 5 14 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 25 5 14 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 26 5 17 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 27 5 17 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 28 5 20 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 29 4 10 11 12 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 30 4 10 11 15 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 31 4 10 11 18 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 32 4 10 11 21 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 33 5 12 11 15 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 34 5 12 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 35 5 12 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 36 5 15 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 37 5 15 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 38 5 18 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 39 6 13 12 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 40 7 12 13 14 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 41 8 380 13 12 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 42 8 380 13 14 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 43 6 13 14 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 44 6 16 15 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 45 7 15 16 17 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 46 8 618 16 15 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 47 8 618 16 17 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 48 6 16 17 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 49 6 19 18 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 50 7 18 19 20 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 51 8 230 19 18 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 52 8 230 19 20 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 53 6 19 20 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 54 6 22 21 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 55 7 21 22 23 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 56 8 537 22 21 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 57 8 537 22 23 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 58 6 22 23 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 59 1 25 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 60 2 217 24 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 61 2 217 24 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 62 1 24 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 63 3 24 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 64 3 26 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 65 1 25 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 66 2 323 26 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 67 2 323 26 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 68 1 26 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 69 3 26 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 70 3 28 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 71 1 27 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 72 2 429 28 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 73 2 429 28 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 74 1 24 29 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 75 3 24 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 76 3 28 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 77 4 34 33 37 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 78 4 34 33 40 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 79 4 34 33 43 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 80 4 34 33 46 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 81 5 37 33 40 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 82 5 37 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 83 5 37 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 84 5 40 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 85 5 40 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 86 5 43 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 87 4 33 34 35 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 88 4 33 34 38 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 89 4 33 34 41 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 90 4 33 34 44 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 91 5 35 34 38 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 92 5 35 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 93 5 35 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 94 5 38 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 95 5 38 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 96 5 41 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 97 6 36 35 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 98 7 35 36 37 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 99 8 521 36 35 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 100 8 521 36 37 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 101 6 36 37 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 102 6 39 38 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 103 7 38 39 40 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 104 8 207 39 38 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 105 8 207 39 40 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 106 6 39 40 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 107 6 42 41 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 108 7 41 42 43 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 109 8 609 42 41 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 110 8 609 42 43 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 111 6 42 43 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 112 6 45 44 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 113 7 44 45 46 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 114 8 373 45 44 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 115 8 373 45 46 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 116 6 45 46 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 117 1 48 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 118 2 306 47 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 119 2 306 47 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 120 1 47 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 121 3 47 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 122 3 49 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 123 1 48 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 124 2 286 49 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 125 2 286 49 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 126 1 49 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 127 3 49 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 128 3 51 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 129 1 50 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 130 2 395 51 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 131 2 395 51 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 132 1 47 52 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 133 3 47 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 134 3 51 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 135 4 57 56 60 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 136 4 57 56 63 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 137 4 57 56 66 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 138 4 57 56 69 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 139 5 60 56 63 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 140 5 60 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 141 5 60 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 142 5 63 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 143 5 63 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 144 5 66 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 145 4 56 57 58 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 146 4 56 57 61 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 147 4 56 57 64 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 148 4 56 57 67 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 149 5 58 57 61 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 150 5 58 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 151 5 58 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 152 5 61 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 153 5 61 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 154 5 64 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 155 6 59 58 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 158 8 274 59 60 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 159 6 59 60 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 162 8 548 62 61 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 163 8 548 62 63 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 164 6 62 63 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 165 6 65 64 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 167 8 364 65 64 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 168 8 364 65 66 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
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+ 170 6 68 67 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 173 8 600 68 69 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 174 6 68 69 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 177 2 328 70 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 183 2 269 72 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 189 2 437 74 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 199 5 83 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 200 5 86 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 201 5 86 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 202 5 89 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 204 4 79 80 84 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 205 4 79 80 87 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 206 4 79 80 90 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 207 5 81 80 84 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 208 5 81 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 209 5 81 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 212 5 87 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 216 8 255 82 83 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
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+ 221 8 528 85 86 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
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+ 223 6 88 87 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 225 8 357 88 87 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 226 8 357 88 89 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 227 6 88 89 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 228 6 91 90 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 235 4 94 93 103 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 236 4 94 93 106 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 237 5 97 93 100 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 238 5 97 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 239 5 97 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 240 5 100 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 241 5 100 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 242 5 103 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 246 4 93 94 104 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 247 5 95 94 98 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 248 5 95 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 249 5 95 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 251 5 98 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 252 5 101 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 261 8 539 99 100 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
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+ 265 8 375 102 101 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
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+ 273 4 108 107 111 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 274 4 108 107 114 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 275 4 108 107 117 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 276 4 108 107 120 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 277 5 111 107 114 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 278 5 111 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 279 5 111 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 280 5 114 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 281 5 114 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 282 5 117 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 283 4 107 108 109 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 284 4 107 108 112 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 285 4 107 108 115 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 286 4 107 108 118 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 287 5 109 108 112 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 288 5 109 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 289 5 109 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 290 5 112 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 291 5 112 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 292 5 115 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 293 6 110 109 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 294 7 109 110 111 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 295 8 508 110 109 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 296 8 508 110 111 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 297 6 110 111 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 298 6 113 112 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 299 7 112 113 114 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 300 8 616 113 112 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 301 8 616 113 114 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 302 6 113 114 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 303 6 116 115 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 304 7 115 116 117 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 305 8 251 116 115 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 306 8 251 116 117 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 307 6 116 117 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 308 6 119 118 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 309 7 118 119 120 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 310 8 465 119 118 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 311 8 465 119 120 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 312 6 119 120 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 313 4 122 121 125 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 314 4 122 121 128 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 315 4 122 121 131 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 316 4 122 121 134 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 317 5 125 121 128 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 318 5 125 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 319 5 125 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 320 5 128 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 321 5 128 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 322 5 131 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 323 4 121 122 123 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 324 4 121 122 126 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 325 4 121 122 129 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 326 4 121 122 132 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 327 5 123 122 126 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 328 5 123 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 329 5 123 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 330 5 126 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 331 5 126 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 332 5 129 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 333 6 124 123 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 334 7 123 124 125 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 335 8 510 124 123 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 336 8 510 124 125 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 337 6 124 125 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 338 6 127 126 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 339 7 126 127 128 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 340 8 544 127 126 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 341 8 544 127 128 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 342 6 127 128 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 343 6 130 129 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 344 7 129 130 131 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 345 8 355 130 129 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 346 8 355 130 131 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 347 6 130 131 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 348 6 133 132 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 349 7 132 133 134 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 350 8 449 133 132 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 351 8 449 133 134 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 352 6 133 134 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 353 4 136 135 139 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 354 4 136 135 142 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 355 4 136 135 145 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 356 4 136 135 148 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 357 5 139 135 142 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 358 5 139 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 359 5 139 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 360 5 142 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 361 5 142 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 362 5 145 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 363 4 135 136 137 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 364 4 135 136 140 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 365 4 135 136 143 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 366 4 135 136 146 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 367 5 137 136 140 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 368 5 137 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 369 5 137 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 370 5 140 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 371 5 140 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 372 5 143 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 373 6 138 137 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 374 7 137 138 139 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 375 8 456 138 137 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 376 8 456 138 139 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 377 6 138 139 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 378 6 141 140 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 379 7 140 141 142 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 380 8 228 141 140 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 381 8 228 141 142 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 382 6 141 142 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 383 6 144 143 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 384 7 143 144 145 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 385 8 593 144 143 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 386 8 593 144 145 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 387 6 144 145 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 388 6 147 146 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 389 7 146 147 148 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 390 8 483 147 146 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 391 8 483 147 148 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 392 6 147 148 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 393 4 150 149 153 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 394 4 150 149 156 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 395 4 150 149 159 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 396 4 150 149 162 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 397 5 153 149 156 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 398 5 153 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 399 5 153 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 400 5 156 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 401 5 156 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 402 5 159 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 403 4 149 150 151 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 404 4 149 150 154 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 405 4 149 150 157 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 406 4 149 150 160 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 407 5 151 150 154 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 408 5 151 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 409 5 151 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 410 5 154 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 411 5 154 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 412 5 157 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 413 6 152 151 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 414 7 151 152 153 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 415 8 454 152 151 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 416 8 454 152 153 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 417 6 152 153 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 418 6 155 154 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 419 7 154 155 156 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 420 8 366 155 154 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 421 8 366 155 156 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 422 6 155 156 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 423 6 158 157 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 424 7 157 158 159 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 425 8 530 158 157 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 426 8 530 158 159 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 427 6 158 159 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 428 6 161 160 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 429 7 160 161 162 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 430 8 490 161 160 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 431 8 490 161 162 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 432 6 161 162 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 433 4 164 163 167 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 434 4 164 163 170 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 435 4 164 163 173 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 436 4 164 163 176 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 437 5 167 163 170 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 438 5 167 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 439 5 167 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 440 5 170 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 441 5 170 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 442 5 173 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 443 4 163 164 165 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 444 4 163 164 168 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 445 4 163 164 171 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 446 4 163 164 174 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 447 5 165 164 168 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 448 5 165 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 449 5 165 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 450 5 168 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 451 5 168 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 452 5 171 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 453 6 166 165 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 454 7 165 166 167 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 455 8 494 166 165 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 456 8 494 166 167 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 457 6 166 167 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 458 6 169 168 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 459 7 168 169 170 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 460 8 611 169 168 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 461 8 611 169 170 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 462 6 169 170 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 463 6 172 171 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 464 7 171 172 173 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 465 8 276 172 171 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 466 8 276 172 173 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 467 6 172 173 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 468 6 175 174 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 469 7 174 175 176 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 470 8 476 175 174 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 471 8 476 175 176 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 472 6 175 176 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 473 4 178 177 181 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 474 4 178 177 184 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 475 4 178 177 187 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 476 4 178 177 190 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 477 5 181 177 184 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 478 5 181 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 479 5 181 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 480 5 184 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 481 5 184 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 482 5 187 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 483 4 177 178 179 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 484 4 177 178 182 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 485 4 177 178 185 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 486 4 177 178 188 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 487 5 179 178 182 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 488 5 179 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 489 5 179 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 490 5 182 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 491 5 182 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 492 5 185 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 493 6 180 179 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 494 7 179 180 181 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 495 8 517 180 179 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 496 8 517 180 181 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 497 6 180 181 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 498 6 183 182 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 499 7 182 183 184 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 500 8 485 183 182 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 501 8 485 183 184 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 502 6 183 184 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 503 6 186 185 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 504 7 185 186 187 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 505 8 474 186 185 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 506 8 474 186 187 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 507 6 186 187 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 508 6 189 188 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 509 7 188 189 190 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 510 8 382 189 188 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 511 8 382 189 190 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 512 6 189 190 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 513 4 192 191 195 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 514 4 192 191 198 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 515 4 192 191 201 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 516 4 192 191 204 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 517 5 195 191 198 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 518 5 195 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 519 5 195 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 520 5 198 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 521 5 198 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 522 5 201 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 523 4 191 192 193 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 524 4 191 192 196 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 525 4 191 192 199 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 526 4 191 192 202 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 527 5 193 192 196 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 528 5 193 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 529 5 193 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 530 5 196 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 531 5 196 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 532 5 199 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 533 6 194 193 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 534 7 193 194 195 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 535 8 445 194 193 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 536 8 445 194 195 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 537 6 194 195 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 538 6 197 196 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 539 7 196 197 198 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 540 8 205 197 196 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 541 8 205 197 198 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 542 6 197 198 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 543 6 200 199 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 544 7 199 200 201 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 545 8 598 200 199 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 546 8 598 200 201 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 547 6 200 201 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 548 6 203 202 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 549 7 202 203 204 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 550 8 503 203 202 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 551 8 503 203 204 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 552 6 203 204 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 553 1 206 205 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 554 2 197 205 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 555 2 197 205 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 556 1 205 206 207 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 557 3 205 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 558 3 207 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 559 1 206 207 208 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 560 2 39 207 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 561 2 39 207 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 562 1 207 208 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 563 3 207 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 564 3 209 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 565 1 208 209 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 566 2 415 209 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 567 2 415 209 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 568 1 205 210 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 569 3 205 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 570 3 209 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 571 4 215 214 218 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 572 4 215 214 221 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 573 4 215 214 224 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 574 4 215 214 227 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 575 5 218 214 221 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 576 5 218 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 577 5 218 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 578 5 221 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 579 5 221 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 580 5 224 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 581 4 214 215 216 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 582 4 214 215 219 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 583 4 214 215 222 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 584 4 214 215 225 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 585 5 216 215 219 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 586 5 216 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 587 5 216 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 588 5 219 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 589 5 219 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 590 5 222 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 591 6 217 216 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 592 7 216 217 218 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 593 8 24 217 216 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 594 8 24 217 218 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 595 6 217 218 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 596 6 220 219 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 597 7 219 220 221 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 598 8 501 220 219 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 599 8 501 220 221 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 600 6 220 221 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 601 6 223 222 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 602 7 222 223 224 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 603 8 472 223 222 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 604 8 472 223 224 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 605 6 223 224 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 606 6 226 225 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 607 7 225 226 227 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 608 8 584 226 225 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 609 8 584 226 227 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 610 6 226 227 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 611 1 229 228 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 612 2 141 228 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 613 2 141 228 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 614 1 228 229 230 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 615 3 228 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 616 3 230 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 617 1 229 230 231 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 618 2 19 230 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 619 2 19 230 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 620 1 230 231 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 621 3 230 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 622 3 232 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 623 1 231 232 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 624 2 426 232 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 625 2 426 232 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 626 1 228 233 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 627 3 228 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 628 3 232 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 629 4 238 237 241 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 630 4 238 237 244 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 631 4 238 237 247 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 632 4 238 237 250 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 633 5 241 237 244 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 634 5 241 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 635 5 241 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 636 5 244 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 637 5 244 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 638 5 247 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 639 4 237 238 239 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 640 4 237 238 242 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 641 4 237 238 245 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 642 4 237 238 248 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 643 5 239 238 242 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 644 5 239 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 645 5 239 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 646 5 242 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 647 5 242 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 648 5 245 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 649 6 240 239 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 650 7 239 240 241 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 651 8 1 240 239 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 652 8 1 240 241 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 653 6 240 241 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 654 6 243 242 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 655 7 242 243 244 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 656 8 481 243 242 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 657 8 481 243 244 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 658 6 243 244 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 659 6 246 245 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 660 7 245 246 247 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 661 8 467 246 245 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 662 8 467 246 247 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 663 6 246 247 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 664 6 249 248 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 665 7 248 249 250 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 666 8 575 249 248 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 667 8 575 249 250 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 668 6 249 250 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 669 1 252 251 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 670 2 116 251 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 671 2 116 251 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 672 1 251 252 253 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 673 3 251 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 674 3 253 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 675 1 252 253 254 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 676 2 392 253 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 677 2 392 253 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 678 1 253 254 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 679 3 253 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 680 3 255 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 681 1 254 255 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 682 2 82 255 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 683 2 82 255 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 684 1 251 256 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 685 3 251 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 686 3 255 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 687 4 261 260 264 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 688 4 261 260 267 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 689 4 261 260 270 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 690 4 261 260 273 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 691 5 264 260 267 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 692 5 264 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 693 5 264 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 694 5 267 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 695 5 267 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 696 5 270 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 697 4 260 261 262 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 698 4 260 261 265 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 699 4 260 261 268 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 700 4 260 261 271 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 701 5 262 261 265 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 702 5 262 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 703 5 262 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 704 5 265 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 705 5 265 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 706 5 268 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 707 6 263 262 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 708 7 262 263 264 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 709 8 458 263 262 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 710 8 458 263 264 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 711 6 263 264 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 712 6 266 265 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 713 7 265 266 267 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 714 8 566 266 265 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 715 8 566 266 267 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 716 6 266 267 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 717 6 269 268 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 718 7 268 269 270 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 719 8 72 269 268 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 720 8 72 269 270 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 721 6 269 270 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 722 6 272 271 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 723 7 271 272 273 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 724 8 512 272 271 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 725 8 512 272 273 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 726 6 272 273 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 727 1 275 274 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 728 2 59 274 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 729 2 59 274 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 730 1 274 275 276 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 731 3 274 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 732 3 276 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 733 1 275 276 277 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 734 2 172 276 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 735 2 172 276 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 736 1 276 277 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 737 3 276 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 738 3 278 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 739 1 277 278 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 740 2 434 278 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 741 2 434 278 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 742 1 274 279 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 743 3 274 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 744 3 278 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 745 4 284 283 287 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 746 4 284 283 290 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 747 4 284 283 293 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 748 4 284 283 296 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 749 5 287 283 290 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 750 5 287 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 751 5 287 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 752 5 290 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 753 5 290 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 754 5 293 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 755 4 283 284 285 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 756 4 283 284 288 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 757 4 283 284 291 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 758 4 283 284 294 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 759 5 285 284 288 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 760 5 285 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 761 5 285 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 762 5 288 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 763 5 288 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 764 5 291 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 765 6 286 285 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 766 7 285 286 287 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 767 8 49 286 285 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 768 8 49 286 287 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 769 6 286 287 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 770 6 289 288 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 771 7 288 289 290 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 772 8 492 289 288 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 773 8 492 289 290 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 774 6 289 290 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 775 6 292 291 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 776 7 291 292 293 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 777 8 447 292 291 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 778 8 447 292 293 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 779 6 292 293 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 780 6 295 294 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 781 7 294 295 296 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 782 8 555 295 294 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 783 8 555 295 296 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 784 6 295 296 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 785 4 298 297 301 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 786 4 298 297 304 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 787 4 298 297 307 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 788 4 298 297 310 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 789 5 301 297 304 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 790 5 301 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 791 5 301 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 792 5 304 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 793 5 304 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 794 5 307 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 795 4 297 298 299 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 796 4 297 298 302 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 797 4 297 298 305 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 798 4 297 298 308 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 799 5 299 298 302 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 800 5 299 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 801 5 299 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 802 5 302 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 803 5 302 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 804 5 305 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 805 6 300 299 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 806 7 299 300 301 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 807 8 546 300 299 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 808 8 546 300 301 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 809 6 300 301 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 810 6 303 302 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 811 7 302 303 304 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 812 8 582 303 302 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 813 8 582 303 304 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 814 6 303 304 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 815 6 306 305 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 816 7 305 306 307 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 817 8 47 306 305 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 818 8 47 306 307 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 819 6 306 307 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 820 6 309 308 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 821 7 308 309 310 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 822 8 371 309 308 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 823 8 371 309 310 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 824 6 309 310 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 825 4 312 311 315 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 826 4 312 311 318 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 827 4 312 311 321 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 828 4 312 311 324 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 829 5 315 311 318 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 830 5 315 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 831 5 315 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 832 5 318 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 833 5 318 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 834 5 321 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 835 4 311 312 313 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 836 4 311 312 316 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 837 4 311 312 319 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 838 4 311 312 322 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 972 1 364 365 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 973 3 364 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 974 3 366 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 975 1 365 366 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 976 2 155 366 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 977 2 155 366 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 978 1 362 367 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 979 3 362 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 980 3 366 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 981 1 372 371 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 982 2 309 371 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 983 2 309 371 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 984 1 371 372 373 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 985 3 371 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 986 3 373 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 987 1 372 373 374 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 988 2 45 373 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 989 2 45 373 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 990 1 373 374 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 991 3 373 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 992 3 375 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 993 1 374 375 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 994 2 102 375 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 995 2 102 375 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 996 1 371 376 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 997 3 371 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 998 3 375 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 999 1 381 380 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1000 2 13 380 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1001 2 13 380 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1002 1 380 381 382 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1003 3 380 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1004 3 382 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1005 1 381 382 383 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1006 2 189 382 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1007 2 189 382 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1008 1 382 383 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1009 3 382 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1010 3 384 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1011 1 383 384 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1012 2 331 384 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1013 2 331 384 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1014 1 380 385 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1015 3 380 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1016 3 384 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1017 4 390 389 393 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1018 4 390 389 396 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1019 4 390 389 399 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1020 4 390 389 402 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1021 5 393 389 396 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1022 5 393 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1023 5 393 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1024 5 396 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1025 5 396 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1026 5 399 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1027 4 389 390 391 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1028 4 389 390 394 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1029 4 389 390 397 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1030 4 389 390 400 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1031 5 391 390 394 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1032 5 391 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1033 5 391 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1034 5 394 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1035 5 394 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1036 5 397 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1037 6 392 391 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1038 7 391 392 393 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1039 8 253 392 391 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1040 8 253 392 393 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1041 6 392 393 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1042 6 395 394 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1043 7 394 395 396 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1044 8 51 395 394 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1045 8 51 395 396 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1046 6 395 396 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1047 6 398 397 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1048 7 397 398 399 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1049 8 562 398 397 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1050 8 562 398 399 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1051 6 398 399 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1052 6 401 400 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1053 7 400 401 402 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1054 8 602 401 400 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1055 8 602 401 402 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1056 6 401 402 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1057 4 404 403 407 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1058 4 404 403 410 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1059 4 404 403 413 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1060 4 404 403 416 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1061 5 407 403 410 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1062 5 407 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1063 5 407 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1064 5 410 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1065 5 410 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1066 5 413 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1067 4 403 404 405 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1068 4 403 404 408 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1069 4 403 404 411 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1070 4 403 404 414 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1071 5 405 404 408 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1072 5 405 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1073 5 405 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1074 5 408 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1075 5 408 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1076 5 411 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1077 6 406 405 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1078 7 405 406 407 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1079 8 620 406 405 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1080 8 620 406 407 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1081 6 406 407 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1082 6 409 408 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1083 7 408 409 410 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1084 8 580 409 408 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1085 8 580 409 410 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1086 6 409 410 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1087 6 412 411 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1088 7 411 412 413 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1089 8 5 412 411 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1090 8 5 412 413 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1091 6 412 413 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1092 6 415 414 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1093 7 414 415 416 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1094 8 209 415 414 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1095 8 209 415 416 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1096 6 415 416 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1097 4 418 417 421 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1098 4 418 417 424 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1099 4 418 417 427 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1100 4 418 417 430 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1101 5 421 417 424 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1102 5 421 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1103 5 421 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1104 5 424 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1105 5 424 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1106 5 427 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1107 4 417 418 419 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1108 4 417 418 422 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1109 4 417 418 425 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1110 4 417 418 428 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1111 5 419 418 422 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1112 5 419 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1113 5 419 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1114 5 422 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1115 5 422 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1116 5 425 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1117 6 420 419 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1120 8 573 420 421 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1121 6 420 421 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1122 6 423 422 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1125 8 607 423 424 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1126 6 423 424 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1127 6 426 425 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1128 7 425 426 427 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1129 8 232 426 425 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1130 8 232 426 427 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
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+ 1132 6 429 428 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1135 8 28 429 430 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1136 6 429 430 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1137 4 432 431 435 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1138 4 432 431 438 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1139 4 432 431 441 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1140 4 432 431 444 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1141 5 435 431 438 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1142 5 435 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1143 5 435 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1144 5 438 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1145 5 438 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1146 5 441 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1147 4 431 432 433 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1148 4 431 432 436 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1149 4 431 432 439 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1150 4 431 432 442 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1151 5 433 432 436 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1152 5 433 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1153 5 433 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1154 5 436 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1155 5 436 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1156 5 439 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1157 6 434 433 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1158 7 433 434 435 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1159 8 278 434 433 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1160 8 278 434 435 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1161 6 434 435 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1162 6 437 436 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1164 8 74 437 436 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1165 8 74 437 438 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1166 6 437 438 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1167 6 440 439 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1168 7 439 440 441 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW')
+ 1169 8 553 440 439 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1170 8 553 440 441 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1171 6 440 441 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1172 6 443 442 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1174 8 589 443 442 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1175 8 589 443 444 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',)
+ 1176 6 443 444 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1179 2 194 445 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1182 3 447 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
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+ 1184 2 292 447 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1185 2 292 447 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1187 3 447 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1188 3 449 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1189 1 448 449 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1190 2 133 449 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1191 2 133 449 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1192 1 445 450 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1193 3 445 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1194 3 449 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1195 1 455 454 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1196 2 152 454 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1197 2 152 454 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1198 1 454 455 456 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
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+ 1200 3 456 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1201 1 455 456 457 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1202 2 138 456 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1203 2 138 456 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1205 3 456 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1206 3 458 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
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+ 1208 2 263 458 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1209 2 263 458 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1212 3 458 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1213 1 464 463 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1214 2 105 463 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1215 2 105 463 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1217 3 463 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1218 3 465 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1219 1 464 465 466 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1220 2 119 465 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1221 2 119 465 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1223 3 465 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1224 3 467 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1225 1 466 467 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1226 2 246 467 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1227 2 246 467 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1229 3 463 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1230 3 467 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1231 1 473 472 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1232 2 223 472 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1233 2 223 472 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1234 1 472 473 474 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1235 3 472 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1236 3 474 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1237 1 473 474 475 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1238 2 186 474 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1239 2 186 474 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1240 1 474 475 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1241 3 474 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1242 3 476 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1243 1 475 476 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1244 2 175 476 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1245 2 175 476 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1246 1 472 477 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1247 3 472 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1248 3 476 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1249 1 482 481 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1250 2 243 481 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1251 2 243 481 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1252 1 481 482 483 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1253 3 481 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1254 3 483 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1255 1 482 483 484 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1256 2 147 483 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1257 2 147 483 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1258 1 483 484 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1259 3 483 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1260 3 485 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1261 1 484 485 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1262 2 183 485 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1263 2 183 485 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1264 1 481 486 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1265 3 481 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1266 3 485 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1267 1 491 490 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1268 2 161 490 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1269 2 161 490 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1270 1 490 491 492 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1271 3 490 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1272 3 492 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1273 1 491 492 493 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1274 2 289 492 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1275 2 289 492 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1276 1 492 493 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1277 3 492 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1278 3 494 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1279 1 493 494 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1280 2 166 494 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1281 2 166 494 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1282 1 490 495 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1283 3 490 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1284 3 494 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1285 1 500 499 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1286 2 96 499 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1287 2 96 499 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1288 1 499 500 501 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1289 3 499 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1290 3 501 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1291 1 500 501 502 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1292 2 220 501 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1293 2 220 501 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1294 1 501 502 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1295 3 501 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1296 3 503 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1297 1 502 503 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1298 2 203 503 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1299 2 203 503 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1300 1 499 504 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1301 3 499 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1302 3 503 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1303 1 509 508 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1304 2 110 508 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1305 2 110 508 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1306 1 508 509 510 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1307 3 508 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1308 3 510 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1309 1 509 510 511 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1310 2 124 510 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1311 2 124 510 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1312 1 510 511 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1313 3 510 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1314 3 512 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1315 1 511 512 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1316 2 272 512 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1317 2 272 512 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1318 1 508 513 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1319 3 508 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1320 3 512 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1321 1 518 517 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1322 2 180 517 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1323 2 180 517 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1324 1 517 518 519 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1325 3 517 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1326 3 519 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1327 1 518 519 520 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1328 2 317 519 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1329 2 317 519 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1330 1 519 520 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1331 3 519 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1332 3 521 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1333 1 520 521 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1334 2 36 521 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1335 2 36 521 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1336 1 517 522 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1337 3 517 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1338 3 521 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1339 1 527 526 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1340 2 334 526 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1341 2 334 526 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1342 1 526 527 528 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1343 3 526 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1344 3 528 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1345 1 527 528 529 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1346 2 85 528 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1347 2 85 528 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1348 1 528 529 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1349 3 528 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1350 3 530 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1351 1 529 530 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1352 2 158 530 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1353 2 158 530 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1354 1 526 531 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1355 3 526 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1356 3 530 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1357 1 536 535 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1358 2 345 535 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1359 2 345 535 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1360 1 535 536 537 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1361 3 535 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1362 3 537 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1363 1 536 537 538 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1364 2 22 537 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1365 2 22 537 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1366 1 537 538 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1367 3 537 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1368 3 539 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1369 1 538 539 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1370 2 99 539 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1371 2 99 539 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1372 1 535 540 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1373 3 535 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1374 3 539 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1375 1 545 544 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1376 2 127 544 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1377 2 127 544 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1378 1 544 545 546 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1379 3 544 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1380 3 546 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1381 1 545 546 547 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1382 2 300 546 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1383 2 300 546 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1384 1 546 547 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1385 3 546 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1386 3 548 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1387 1 547 548 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1388 2 62 548 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1389 2 62 548 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1390 1 544 549 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1391 3 544 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1392 3 548 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1393 1 554 553 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1394 2 440 553 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1395 2 440 553 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1396 1 553 554 555 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1397 3 553 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1398 3 555 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1399 1 554 555 556 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1400 2 295 555 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1401 2 295 555 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1402 1 555 556 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1403 3 555 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1404 3 557 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1405 1 556 557 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1406 2 314 557 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1407 2 314 557 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1408 1 553 558 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1409 3 553 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1410 3 557 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1411 1 563 562 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1412 2 398 562 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1413 2 398 562 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1414 1 562 563 564 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1415 3 562 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1416 3 564 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1417 1 563 564 565 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1418 2 342 564 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1419 2 342 564 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1420 1 564 565 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1421 3 564 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1422 3 566 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1423 1 565 566 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1424 2 266 566 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1425 2 266 566 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1426 1 562 567 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1427 3 562 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1428 3 566 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1429 1 572 571 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1430 2 337 571 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1431 2 337 571 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1432 1 571 572 573 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1433 3 571 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1434 3 573 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1435 1 572 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1436 2 420 573 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1437 2 420 573 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1438 1 573 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1439 3 573 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1440 3 575 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1441 1 574 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1442 2 249 575 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1443 2 249 575 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1444 1 571 576 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1445 3 571 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1446 3 575 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1447 1 581 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1448 2 409 580 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1449 2 409 580 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1450 1 580 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1451 3 580 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1452 3 582 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1453 1 581 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1454 2 303 582 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1455 2 303 582 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1456 1 582 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1457 3 582 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1458 3 584 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1459 1 583 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1460 2 226 584 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1461 2 226 584 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1462 1 580 585 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1463 3 580 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1464 3 584 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1465 1 590 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1466 2 443 589 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1467 2 443 589 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1468 1 589 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1469 3 589 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1470 3 591 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1471 1 590 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1472 2 91 591 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1473 2 91 591 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1474 1 591 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1475 3 591 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1476 3 593 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1477 1 592 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1478 2 144 593 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1479 2 144 593 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1480 1 589 594 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1481 3 589 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1482 3 593 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1483 1 599 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1484 2 200 598 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1485 2 200 598 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1486 1 598 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1487 3 598 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1488 3 600 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1489 1 599 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1490 2 68 600 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1491 2 68 600 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1492 1 600 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1493 3 600 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1494 3 602 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1495 1 601 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1496 2 401 602 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1497 2 401 602 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1498 1 598 603 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1499 3 598 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1500 3 602 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1501 1 608 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1502 2 423 607 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1503 2 423 607 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1504 1 607 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1505 3 607 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1506 3 609 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1507 1 608 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1508 2 42 609 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1509 2 42 609 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1510 1 609 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1511 3 609 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1512 3 611 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1513 1 610 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1514 2 169 611 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1515 2 169 611 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1516 1 607 612 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1517 3 607 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1518 3 611 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1519 1 617 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1520 2 113 616 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1521 2 113 616 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1522 1 616 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1523 3 616 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1524 3 618 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1525 1 617 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1526 2 16 618 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1527 2 16 618 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1528 1 618 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1529 3 618 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1530 3 620 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1531 1 619 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1532 2 406 620 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1533 2 406 620 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1534 1 616 621 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene')
+ 1535 3 616 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+ 1536 3 620 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene')
+
+Dihedrals
+
+ 1 1 6 1 2 3 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2 2 6 1 2 7 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 3 3 240 1 2 3 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 4 4 240 1 2 7 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 5 1 2 1 6 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 6 2 2 1 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 7 3 240 1 6 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 8 4 240 1 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 9 5 2 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 10 5 2 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 11 5 6 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 12 5 6 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 13 1 1 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 14 3 1 2 3 351 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 15 2 7 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 16 4 7 2 3 351 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 17 1 2 3 4 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 18 2 2 3 4 8 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 19 3 351 3 4 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 20 4 351 3 4 8 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 21 5 2 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 22 5 2 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 23 5 4 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 24 5 4 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 25 1 3 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 26 3 3 4 5 412 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 27 2 8 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 28 4 8 4 5 412 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 29 1 4 5 6 1 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 30 2 4 5 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
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+ 742 8 137 136 140 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 751 8 140 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 752 8 143 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 753 9 136 137 138 139 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 756 10 456 138 139 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 776 5 145 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 780 10 483 147 148 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 783 5 148 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 784 5 148 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 786 6 153 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 787 6 153 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 788 6 153 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 789 6 156 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 790 6 156 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 791 6 156 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 792 6 156 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 793 6 159 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 794 6 159 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 795 6 159 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 796 6 159 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 797 6 162 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 798 6 162 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 799 6 162 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 800 6 162 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 801 7 150 149 153 152 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 802 8 156 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 803 8 159 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 804 8 162 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 805 7 150 149 156 155 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 806 8 153 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 807 8 159 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 808 8 162 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 809 7 150 149 159 158 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 810 8 153 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 811 8 156 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 813 7 150 149 162 161 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 823 8 157 150 154 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 825 7 149 150 157 158 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 827 8 154 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 828 8 160 150 157 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 829 7 149 150 160 161 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 831 8 154 150 160 161 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 852 10 530 158 159 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 858 10 150 160 161 490 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 860 10 490 161 162 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 876 6 173 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 877 6 176 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 879 6 176 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 880 6 176 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 887 8 173 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 922 10 164 168 169 611 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1053 7 192 191 204 203 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1057 7 191 192 193 194 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1059 8 199 192 193 194 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1060 8 202 192 193 194 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1061 7 191 192 196 197 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1064 8 202 192 196 197 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1065 7 191 192 199 200 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1200 5 224 223 472 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1204 10 584 226 227 214 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1205 5 225 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1207 5 227 226 584 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1208 5 227 226 584 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1209 1 233 228 229 230 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1210 2 233 228 229 234 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1211 3 141 228 229 230 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1212 4 141 228 229 234 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1213 1 229 228 233 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1214 2 229 228 233 236 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1215 3 141 228 233 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1216 4 141 228 233 236 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1217 1 228 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1218 3 228 229 230 19 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1219 2 234 229 230 231 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1220 4 234 229 230 19 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1221 1 229 230 231 232 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1222 2 229 230 231 235 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1223 3 19 230 231 232 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1224 4 19 230 231 235 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1225 1 230 231 232 233 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1226 3 230 231 232 426 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1227 2 235 231 232 233 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1228 4 235 231 232 426 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1229 1 231 232 233 228 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1230 2 231 232 233 236 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1231 3 426 232 233 228 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1232 4 426 232 233 236 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1233 5 231 232 426 425 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1234 5 231 232 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1235 5 233 232 426 425 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1236 5 233 232 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1237 6 241 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1238 6 241 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1239 6 241 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1240 6 241 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1241 6 244 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1242 6 244 237 238 242 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1243 6 244 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1244 6 244 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 1247 6 247 237 238 245 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1248 6 247 237 238 248 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1249 6 250 237 238 239 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 1256 8 250 237 241 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1258 8 241 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1259 8 247 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1260 8 250 237 244 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1261 7 238 237 247 246 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1262 8 241 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1263 8 244 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1264 8 250 237 247 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1265 7 238 237 250 249 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1266 8 241 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1267 8 244 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1268 8 247 237 250 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1269 7 237 238 239 240 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1270 8 242 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1271 8 245 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1272 8 248 238 239 240 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1273 7 237 238 242 243 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1274 8 239 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1275 8 245 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1276 8 248 238 242 243 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1277 7 237 238 245 246 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1278 8 239 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1279 8 242 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1280 8 248 238 245 246 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1281 7 237 238 248 249 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1282 8 239 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1283 8 242 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1284 8 245 238 248 249 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1285 9 238 239 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1286 10 238 239 240 1 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1290 10 238 242 243 481 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1292 10 481 243 244 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1293 5 242 243 481 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1294 5 242 243 481 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1295 5 244 243 481 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1296 5 244 243 481 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1297 9 238 245 246 247 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1298 10 238 245 246 467 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1299 9 245 246 247 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1300 10 467 246 247 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1301 5 245 246 467 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1306 10 238 248 249 575 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1307 9 248 249 250 237 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1308 10 575 249 250 237 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1309 5 248 249 575 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1310 5 248 249 575 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1311 5 250 249 575 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1312 5 250 249 575 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1313 1 256 251 252 253 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1314 2 256 251 252 257 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1315 3 116 251 252 253 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1316 4 116 251 252 257 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1317 1 252 251 256 255 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1318 2 252 251 256 259 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1319 3 116 251 256 255 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1320 4 116 251 256 259 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1321 1 251 252 253 254 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1322 3 251 252 253 392 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1323 2 257 252 253 254 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1324 4 257 252 253 392 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1325 1 252 253 254 255 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1326 2 252 253 254 258 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1327 3 392 253 254 255 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
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+ 1462 8 290 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1464 8 296 283 287 286 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1465 7 284 283 290 289 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1466 8 287 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1467 8 293 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1468 8 296 283 290 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1469 7 284 283 293 292 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1470 8 287 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1471 8 290 283 293 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1506 10 284 291 292 447 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1508 10 447 292 293 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1516 10 555 295 296 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1527 6 304 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
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+ 1544 8 310 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1555 8 305 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1556 8 308 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1558 8 299 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1559 8 305 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1560 8 308 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1562 8 299 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1563 8 302 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1564 8 308 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 1566 8 299 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1567 8 302 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1568 8 305 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1569 9 298 299 300 301 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1570 10 298 299 300 546 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
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+ 1572 10 546 300 301 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1573 5 299 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1574 5 299 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1575 5 301 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1576 5 301 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1578 10 298 302 303 582 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1579 9 302 303 304 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1580 10 582 303 304 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1581 5 302 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1582 5 302 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1583 5 304 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1584 5 304 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
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+ 1841 1 355 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1842 3 355 356 357 88 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1843 2 360 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1844 4 360 356 357 88 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1845 1 356 357 358 353 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1846 2 356 357 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1847 3 88 357 358 353 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1848 4 88 357 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1849 1 367 362 363 364 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1850 2 367 362 363 368 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1851 3 320 362 363 364 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1852 4 320 362 363 368 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1853 1 363 362 367 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1854 2 363 362 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1855 3 320 362 367 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1856 4 320 362 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1857 1 362 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1858 3 362 363 364 65 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1859 2 368 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1860 4 368 363 364 65 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1861 1 363 364 365 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1862 2 363 364 365 369 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1863 3 65 364 365 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1864 4 65 364 365 369 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1865 1 364 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1866 3 364 365 366 155 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1867 2 369 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1868 4 369 365 366 155 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1869 1 365 366 367 362 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1870 2 365 366 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1871 3 155 366 367 362 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1872 4 155 366 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1873 1 376 371 372 373 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1874 2 376 371 372 377 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1875 3 309 371 372 373 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1876 4 309 371 372 377 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1877 1 372 371 376 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1878 2 372 371 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1879 3 309 371 376 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1880 4 309 371 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1881 1 371 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1882 3 371 372 373 45 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1883 2 377 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1884 4 377 372 373 45 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1885 1 372 373 374 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1886 2 372 373 374 378 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1887 3 45 373 374 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1888 4 45 373 374 378 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1889 1 373 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1890 3 373 374 375 102 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1891 2 378 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1892 4 378 374 375 102 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1893 1 374 375 376 371 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1894 2 374 375 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1895 3 102 375 376 371 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1896 4 102 375 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1897 1 385 380 381 382 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1898 2 385 380 381 386 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1899 3 13 380 381 382 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1900 4 13 380 381 386 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1901 1 381 380 385 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1902 2 381 380 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1903 3 13 380 385 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1904 4 13 380 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1905 1 380 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1906 3 380 381 382 189 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1907 2 386 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1908 4 386 381 382 189 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1909 1 381 382 383 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1910 2 381 382 383 387 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1911 3 189 382 383 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1912 4 189 382 383 387 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1913 1 382 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1914 3 382 383 384 331 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1915 2 387 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1916 4 387 383 384 331 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1917 1 383 384 385 380 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 1918 2 383 384 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 1919 3 331 384 385 380 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1920 4 331 384 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 1921 6 393 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1922 6 393 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1923 6 393 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1924 6 393 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1925 6 396 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1926 6 396 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1927 6 396 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1928 6 396 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1929 6 399 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1930 6 399 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1931 6 399 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1932 6 399 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1933 6 402 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1934 6 402 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1935 6 402 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1936 6 402 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1937 7 390 389 393 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1938 8 396 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1939 8 399 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1940 8 402 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1941 7 390 389 396 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1942 8 393 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1943 8 399 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1944 8 402 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1945 7 390 389 399 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1946 8 393 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1947 8 396 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1948 8 402 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1949 7 390 389 402 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1950 8 393 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1951 8 396 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1952 8 399 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1953 7 389 390 391 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1954 8 394 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1955 8 397 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1956 8 400 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1957 7 389 390 394 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1958 8 391 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1959 8 397 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1960 8 400 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1961 7 389 390 397 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1962 8 391 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1963 8 394 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1964 8 400 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1965 7 389 390 400 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1966 8 391 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1967 8 394 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1968 8 397 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 1969 9 390 391 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1970 10 390 391 392 253 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1971 9 391 392 393 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1972 10 253 392 393 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1973 9 390 394 395 396 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1974 10 390 394 395 51 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1975 9 394 395 396 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1976 10 51 395 396 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1977 9 390 397 398 399 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1978 10 390 397 398 562 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1979 9 397 398 399 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1980 10 562 398 399 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1981 5 397 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1982 5 397 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1983 5 399 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1984 5 399 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1985 9 390 400 401 402 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1986 10 390 400 401 602 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1987 9 400 401 402 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1988 10 602 401 402 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 1989 5 400 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1990 5 400 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1991 5 402 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1992 5 402 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 1993 6 407 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1994 6 407 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1995 6 407 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1996 6 407 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1997 6 410 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1998 6 410 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 1999 6 410 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2000 6 410 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2001 6 413 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2002 6 413 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2003 6 413 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2004 6 413 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2005 6 416 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2006 6 416 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2007 6 416 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2008 6 416 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2009 7 404 403 407 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2010 8 410 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2011 8 413 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2012 8 416 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2013 7 404 403 410 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2014 8 407 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2015 8 413 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2016 8 416 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2017 7 404 403 413 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2018 8 407 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2019 8 410 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2020 8 416 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2021 7 404 403 416 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2022 8 407 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2023 8 410 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2024 8 413 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2025 7 403 404 405 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2026 8 408 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2027 8 411 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2028 8 414 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2029 7 403 404 408 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2030 8 405 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2031 8 411 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2032 8 414 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2033 7 403 404 411 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2034 8 405 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2035 8 408 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2036 8 414 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2037 7 403 404 414 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2038 8 405 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2039 8 408 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2040 8 411 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2041 9 404 405 406 407 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2042 10 404 405 406 620 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2043 9 405 406 407 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2044 10 620 406 407 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2045 5 405 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2046 5 405 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2047 5 407 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2048 5 407 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2049 9 404 408 409 410 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2050 10 404 408 409 580 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2051 9 408 409 410 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2052 10 580 409 410 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2053 5 408 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2054 5 408 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2055 5 410 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2056 5 410 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',)
+ 2057 9 404 411 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2058 10 404 411 412 5 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2059 9 411 412 413 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2060 10 5 412 413 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2061 9 404 414 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2062 10 404 414 415 209 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2063 9 414 415 416 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2064 10 209 415 416 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',)
+ 2065 6 421 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2066 6 421 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2067 6 421 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2068 6 421 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2069 6 424 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2070 6 424 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2071 6 424 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2072 6 424 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2073 6 427 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2074 6 427 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2075 6 427 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2076 6 427 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2077 6 430 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2078 6 430 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2079 6 430 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2080 6 430 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',)
+ 2081 7 418 417 421 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2082 8 424 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2083 8 427 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2084 8 430 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2085 7 418 417 424 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2086 8 421 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2087 8 427 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2088 8 430 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2089 7 418 417 427 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2090 8 421 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2091 8 424 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2092 8 430 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2093 7 418 417 430 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2094 8 421 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2095 8 424 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2096 8 427 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2097 7 417 418 419 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2098 8 422 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2099 8 425 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2100 8 428 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2101 7 417 418 422 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2102 8 419 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
+ 2103 8 425 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',)
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+ 2234 2 459 454 455 460 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2235 3 152 454 455 456 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2236 4 152 454 455 460 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2237 1 455 454 459 458 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2238 2 455 454 459 462 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2239 3 152 454 459 458 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2240 4 152 454 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2241 1 454 455 456 457 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2242 3 454 455 456 138 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2243 2 460 455 456 457 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2244 4 460 455 456 138 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2245 1 455 456 457 458 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2246 2 455 456 457 461 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2247 3 138 456 457 458 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2248 4 138 456 457 461 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2249 1 456 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2250 3 456 457 458 263 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2251 2 461 457 458 459 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2252 4 461 457 458 263 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2253 1 457 458 459 454 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2254 2 457 458 459 462 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2255 3 263 458 459 454 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2256 4 263 458 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2257 1 468 463 464 465 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2258 2 468 463 464 469 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2259 3 105 463 464 465 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2260 4 105 463 464 469 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2261 1 464 463 468 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2262 2 464 463 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2263 3 105 463 468 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2264 4 105 463 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2265 1 463 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2266 3 463 464 465 119 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2267 2 469 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2268 4 469 464 465 119 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2269 1 464 465 466 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2270 2 464 465 466 470 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2271 3 119 465 466 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2272 4 119 465 466 470 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2273 1 465 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2274 3 465 466 467 246 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2275 2 470 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2276 4 470 466 467 246 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2277 1 466 467 468 463 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2278 2 466 467 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2279 3 246 467 468 463 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2280 4 246 467 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2281 1 477 472 473 474 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2282 2 477 472 473 478 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2283 3 223 472 473 474 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2284 4 223 472 473 478 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2285 1 473 472 477 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2286 2 473 472 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2287 3 223 472 477 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2288 4 223 472 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2289 1 472 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2290 3 472 473 474 186 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2291 2 478 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2292 4 478 473 474 186 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2293 1 473 474 475 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2294 2 473 474 475 479 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2295 3 186 474 475 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2296 4 186 474 475 479 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2297 1 474 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2298 3 474 475 476 175 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2299 2 479 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2300 4 479 475 476 175 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2301 1 475 476 477 472 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2302 2 475 476 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2303 3 175 476 477 472 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2304 4 175 476 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2305 1 486 481 482 483 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2306 2 486 481 482 487 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2307 3 243 481 482 483 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2308 4 243 481 482 487 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2309 1 482 481 486 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2310 2 482 481 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2311 3 243 481 486 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2312 4 243 481 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2313 1 481 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2314 3 481 482 483 147 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2315 2 487 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2316 4 487 482 483 147 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2317 1 482 483 484 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2318 2 482 483 484 488 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2319 3 147 483 484 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2320 4 147 483 484 488 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2321 1 483 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2322 3 483 484 485 183 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2323 2 488 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2324 4 488 484 485 183 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2325 1 484 485 486 481 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2326 2 484 485 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2327 3 183 485 486 481 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2328 4 183 485 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2329 1 495 490 491 492 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2330 2 495 490 491 496 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2331 3 161 490 491 492 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2332 4 161 490 491 496 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2333 1 491 490 495 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2334 2 491 490 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2335 3 161 490 495 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2336 4 161 490 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2337 1 490 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2338 3 490 491 492 289 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2339 2 496 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2340 4 496 491 492 289 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2341 1 491 492 493 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2342 2 491 492 493 497 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2343 3 289 492 493 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2344 4 289 492 493 497 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2345 1 492 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2346 3 492 493 494 166 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2347 2 497 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2348 4 497 493 494 166 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2349 1 493 494 495 490 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2350 2 493 494 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2351 3 166 494 495 490 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2352 4 166 494 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2353 1 504 499 500 501 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2354 2 504 499 500 505 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2355 3 96 499 500 501 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2356 4 96 499 500 505 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2357 1 500 499 504 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2358 2 500 499 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2359 3 96 499 504 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2360 4 96 499 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2361 1 499 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2362 3 499 500 501 220 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2363 2 505 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2364 4 505 500 501 220 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2365 1 500 501 502 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2366 2 500 501 502 506 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2367 3 220 501 502 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2368 4 220 501 502 506 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2369 1 501 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2370 3 501 502 503 203 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2371 2 506 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2372 4 506 502 503 203 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2373 1 502 503 504 499 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2374 2 502 503 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2375 3 203 503 504 499 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2376 4 203 503 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2377 1 513 508 509 510 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2378 2 513 508 509 514 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2379 3 110 508 509 510 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2380 4 110 508 509 514 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2381 1 509 508 513 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2382 2 509 508 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2383 3 110 508 513 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2384 4 110 508 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2385 1 508 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2386 3 508 509 510 124 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2387 2 514 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2388 4 514 509 510 124 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2389 1 509 510 511 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2390 2 509 510 511 515 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2391 3 124 510 511 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2392 4 124 510 511 515 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2393 1 510 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2394 3 510 511 512 272 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2395 2 515 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2396 4 515 511 512 272 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2397 1 511 512 513 508 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2398 2 511 512 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2399 3 272 512 513 508 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2400 4 272 512 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2401 1 522 517 518 519 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2402 2 522 517 518 523 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2403 3 180 517 518 519 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2404 4 180 517 518 523 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2405 1 518 517 522 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2406 2 518 517 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2407 3 180 517 522 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2408 4 180 517 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2409 1 517 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2410 3 517 518 519 317 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2411 2 523 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2412 4 523 518 519 317 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2413 1 518 519 520 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2414 2 518 519 520 524 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2415 3 317 519 520 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2416 4 317 519 520 524 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2417 1 519 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2418 3 519 520 521 36 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2419 2 524 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2420 4 524 520 521 36 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2421 1 520 521 522 517 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2422 2 520 521 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2423 3 36 521 522 517 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2424 4 36 521 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2425 1 531 526 527 528 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2426 2 531 526 527 532 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2427 3 334 526 527 528 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2428 4 334 526 527 532 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2429 1 527 526 531 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2430 2 527 526 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2431 3 334 526 531 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2432 4 334 526 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2433 1 526 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2434 3 526 527 528 85 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2435 2 532 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2436 4 532 527 528 85 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2437 1 527 528 529 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2438 2 527 528 529 533 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2439 3 85 528 529 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2440 4 85 528 529 533 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2441 1 528 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2442 3 528 529 530 158 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2443 2 533 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2444 4 533 529 530 158 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2445 1 529 530 531 526 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2446 2 529 530 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2447 3 158 530 531 526 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2448 4 158 530 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2449 1 540 535 536 537 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2450 2 540 535 536 541 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2451 3 345 535 536 537 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2452 4 345 535 536 541 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2453 1 536 535 540 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2454 2 536 535 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2455 3 345 535 540 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2456 4 345 535 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2457 1 535 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2458 3 535 536 537 22 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2459 2 541 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2460 4 541 536 537 22 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2461 1 536 537 538 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2462 2 536 537 538 542 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2463 3 22 537 538 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2464 4 22 537 538 542 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2465 1 537 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2466 3 537 538 539 99 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2467 2 542 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2468 4 542 538 539 99 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2469 1 538 539 540 535 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2470 2 538 539 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2471 3 99 539 540 535 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2472 4 99 539 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2473 1 549 544 545 546 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2474 2 549 544 545 550 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2475 3 127 544 545 546 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2476 4 127 544 545 550 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2477 1 545 544 549 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2478 2 545 544 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2479 3 127 544 549 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2480 4 127 544 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2481 1 544 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2482 3 544 545 546 300 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2483 2 550 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2484 4 550 545 546 300 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2485 1 545 546 547 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2486 2 545 546 547 551 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2487 3 300 546 547 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2488 4 300 546 547 551 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2489 1 546 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2490 3 546 547 548 62 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2491 2 551 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2492 4 551 547 548 62 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2493 1 547 548 549 544 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2494 2 547 548 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2495 3 62 548 549 544 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2496 4 62 548 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2497 1 558 553 554 555 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2498 2 558 553 554 559 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2499 3 440 553 554 555 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2500 4 440 553 554 559 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2501 1 554 553 558 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2502 2 554 553 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2503 3 440 553 558 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2504 4 440 553 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2505 1 553 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2506 3 553 554 555 295 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2507 2 559 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2508 4 559 554 555 295 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2509 1 554 555 556 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2510 2 554 555 556 560 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2511 3 295 555 556 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2512 4 295 555 556 560 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2513 1 555 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2514 3 555 556 557 314 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2515 2 560 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2516 4 560 556 557 314 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2517 1 556 557 558 553 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2518 2 556 557 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2519 3 314 557 558 553 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2520 4 314 557 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2521 1 567 562 563 564 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2522 2 567 562 563 568 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2523 3 398 562 563 564 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2524 4 398 562 563 568 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2525 1 563 562 567 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2526 2 563 562 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2527 3 398 562 567 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2528 4 398 562 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2529 1 562 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2530 3 562 563 564 342 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2531 2 568 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2532 4 568 563 564 342 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2533 1 563 564 565 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2534 2 563 564 565 569 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2535 3 342 564 565 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2536 4 342 564 565 569 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2537 1 564 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2538 3 564 565 566 266 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2539 2 569 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2540 4 569 565 566 266 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2541 1 565 566 567 562 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2542 2 565 566 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2543 3 266 566 567 562 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2544 4 266 566 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2545 1 576 571 572 573 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2546 2 576 571 572 577 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2547 3 337 571 572 573 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2548 4 337 571 572 577 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2549 1 572 571 576 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2550 2 572 571 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2551 3 337 571 576 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2552 4 337 571 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2553 1 571 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2554 3 571 572 573 420 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2555 2 577 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2556 4 577 572 573 420 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2557 1 572 573 574 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2558 2 572 573 574 578 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2559 3 420 573 574 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2560 4 420 573 574 578 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2561 1 573 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2562 3 573 574 575 249 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2563 2 578 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2564 4 578 574 575 249 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2565 1 574 575 576 571 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2566 2 574 575 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2567 3 249 575 576 571 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2568 4 249 575 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2569 1 585 580 581 582 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2570 2 585 580 581 586 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2571 3 409 580 581 582 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2572 4 409 580 581 586 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2573 1 581 580 585 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2574 2 581 580 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2575 3 409 580 585 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2576 4 409 580 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2577 1 580 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2578 3 580 581 582 303 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2579 2 586 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2580 4 586 581 582 303 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2581 1 581 582 583 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2582 2 581 582 583 587 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2583 3 303 582 583 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2584 4 303 582 583 587 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2585 1 582 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2586 3 582 583 584 226 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2587 2 587 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2588 4 587 583 584 226 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2589 1 583 584 585 580 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2590 2 583 584 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2591 3 226 584 585 580 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2592 4 226 584 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2593 1 594 589 590 591 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2594 2 594 589 590 595 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2595 3 443 589 590 591 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2596 4 443 589 590 595 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2597 1 590 589 594 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2598 2 590 589 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2599 3 443 589 594 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2600 4 443 589 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2601 1 589 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2602 3 589 590 591 91 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2603 2 595 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2604 4 595 590 591 91 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2605 1 590 591 592 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2606 2 590 591 592 596 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2607 3 91 591 592 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2608 4 91 591 592 596 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2609 1 591 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2610 3 591 592 593 144 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2611 2 596 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2612 4 596 592 593 144 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2613 1 592 593 594 589 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2614 2 592 593 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2615 3 144 593 594 589 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2616 4 144 593 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2617 1 603 598 599 600 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2618 2 603 598 599 604 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2619 3 200 598 599 600 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2620 4 200 598 599 604 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2621 1 599 598 603 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2622 2 599 598 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2623 3 200 598 603 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2624 4 200 598 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2625 1 598 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2626 3 598 599 600 68 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2627 2 604 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2628 4 604 599 600 68 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2629 1 599 600 601 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2630 2 599 600 601 605 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2631 3 68 600 601 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2632 4 68 600 601 605 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2633 1 600 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2634 3 600 601 602 401 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2635 2 605 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2636 4 605 601 602 401 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2637 1 601 602 603 598 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2638 2 601 602 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2639 3 401 602 603 598 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2640 4 401 602 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2641 1 612 607 608 609 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2642 2 612 607 608 613 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2643 3 423 607 608 609 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2644 4 423 607 608 613 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2645 1 608 607 612 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2646 2 608 607 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2647 3 423 607 612 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2648 4 423 607 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2649 1 607 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2650 3 607 608 609 42 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2651 2 613 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2652 4 613 608 609 42 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2653 1 608 609 610 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2654 2 608 609 610 614 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2655 3 42 609 610 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2656 4 42 609 610 614 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2657 1 609 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2658 3 609 610 611 169 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2659 2 614 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2660 4 614 610 611 169 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2661 1 610 611 612 607 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2662 2 610 611 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2663 3 169 611 612 607 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2664 4 169 611 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2665 1 621 616 617 618 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2666 2 621 616 617 622 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2667 3 113 616 617 618 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2668 4 113 616 617 622 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2669 1 617 616 621 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2670 2 617 616 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2671 3 113 616 621 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2672 4 113 616 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2673 1 616 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2674 3 616 617 618 16 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2675 2 622 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2676 4 622 617 618 16 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2677 1 617 618 619 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2678 2 617 618 619 623 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2679 3 16 618 619 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2680 4 16 618 619 623 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2681 1 618 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2682 3 618 619 620 406 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2683 2 623 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2684 4 623 619 620 406 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2685 1 619 620 621 616 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',)
+ 2686 2 619 620 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',)
+ 2687 3 406 620 621 616 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+ 2688 4 406 620 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',)
+
+Impropers
+
+ 1 1 1 2 6 240 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 2 2 2 1 3 7 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 3 1 3 2 4 351 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 4 2 4 3 5 8 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 5 1 5 4 6 412 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 6 2 6 1 5 9 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 7 3 13 12 14 380 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 8 3 16 15 17 618 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 9 3 19 18 20 230 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 10 3 22 21 23 537 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 11 1 24 25 29 217 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 12 2 25 24 26 30 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 13 1 26 25 27 323 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 14 2 27 26 28 31 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 15 1 28 27 29 429 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 16 2 29 24 28 32 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 17 3 36 35 37 521 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 18 3 39 38 40 207 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 19 3 42 41 43 609 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 20 3 45 44 46 373 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 21 1 47 48 52 306 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 22 2 48 47 49 53 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 23 1 49 48 50 286 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 24 2 50 49 51 54 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 25 1 51 50 52 395 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 26 2 52 47 51 55 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 27 3 59 58 60 274 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 28 3 62 61 63 548 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 29 3 65 64 66 364 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 30 3 68 67 69 600 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 31 1 70 71 75 328 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 32 2 71 70 72 76 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 33 1 72 71 73 269 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 34 2 73 72 74 77 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 35 1 74 73 75 437 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 36 2 75 70 74 78 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 37 3 82 81 83 255 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 38 3 85 84 86 528 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 39 3 88 87 89 357 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 40 3 91 90 92 591 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 41 3 96 95 97 499 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 42 3 99 98 100 539 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 43 3 102 101 103 375 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 44 3 105 104 106 463 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 45 3 110 109 111 508 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 46 3 113 112 114 616 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 47 3 116 115 117 251 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 48 3 119 118 120 465 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 49 3 124 123 125 510 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 50 3 127 126 128 544 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 51 3 130 129 131 355 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 52 3 133 132 134 449 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 53 3 138 137 139 456 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 54 3 141 140 142 228 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 55 3 144 143 145 593 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 56 3 147 146 148 483 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 57 3 152 151 153 454 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 58 3 155 154 156 366 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 59 3 158 157 159 530 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 60 3 161 160 162 490 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 61 3 166 165 167 494 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 62 3 169 168 170 611 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 63 3 172 171 173 276 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 64 3 175 174 176 476 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 65 3 180 179 181 517 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 66 3 183 182 184 485 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 67 3 186 185 187 474 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 68 3 189 188 190 382 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 69 3 194 193 195 445 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 70 3 197 196 198 205 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 71 3 200 199 201 598 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 72 3 203 202 204 503 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 73 1 205 206 210 197 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 74 2 206 205 207 211 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 75 1 207 206 208 39 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 76 2 208 207 209 212 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 77 1 209 208 210 415 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 78 2 210 205 209 213 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 79 3 217 216 218 24 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 80 3 220 219 221 501 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 81 3 223 222 224 472 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 82 3 226 225 227 584 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 83 1 228 229 233 141 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 84 2 229 228 230 234 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 85 1 230 229 231 19 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 86 2 231 230 232 235 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 87 1 232 231 233 426 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 88 2 233 228 232 236 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 89 3 240 239 241 1 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 90 3 243 242 244 481 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 91 3 246 245 247 467 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 92 3 249 248 250 575 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 93 1 251 252 256 116 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 94 2 252 251 253 257 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 95 1 253 252 254 392 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 96 2 254 253 255 258 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 97 1 255 254 256 82 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 98 2 256 251 255 259 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 99 3 263 262 264 458 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
+ 100 3 266 265 267 566 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW']
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+ 242 2 554 553 555 559 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 243 1 555 554 556 295 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 244 2 556 555 557 560 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 245 1 557 556 558 314 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 246 2 558 553 557 561 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 247 1 562 563 567 398 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 248 2 563 562 564 568 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 249 1 564 563 565 342 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 250 2 565 564 566 569 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 251 1 566 565 567 266 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 252 2 567 562 566 570 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 253 1 571 572 576 337 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 254 2 572 571 573 577 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 255 1 573 572 574 420 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 256 2 574 573 575 578 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 257 1 575 574 576 249 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 258 2 576 571 575 579 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 259 1 580 581 585 409 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 260 2 581 580 582 586 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 261 1 582 581 583 303 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 262 2 583 582 584 587 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 263 1 584 583 585 226 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 264 2 585 580 584 588 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 265 1 589 590 594 443 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 266 2 590 589 591 595 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 267 1 591 590 592 91 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 268 2 592 591 593 596 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 269 1 593 592 594 144 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 270 2 594 589 593 597 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 271 1 598 599 603 200 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 272 2 599 598 600 604 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 273 1 600 599 601 68 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 274 2 601 600 602 605 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 275 1 602 601 603 401 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 276 2 603 598 602 606 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 277 1 607 608 612 423 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 278 2 608 607 609 613 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 279 1 609 608 610 42 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 280 2 610 609 611 614 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 281 1 611 610 612 169 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 282 2 612 607 611 615 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 283 1 616 617 621 113 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 284 2 617 616 618 622 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 285 1 618 617 619 16 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 286 2 619 618 620 623 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+ 287 1 620 619 621 406 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW']
+ 288 2 621 616 620 624 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene']
+
diff --git a/examples/USER/mofff/in.hkust1 b/examples/USER/mofff/in.hkust1
new file mode 100644
index 0000000000000000000000000000000000000000..cd37cbeb8967fb74182cf3f7f76857bd93d60c6e
--- /dev/null
+++ b/examples/USER/mofff/in.hkust1
@@ -0,0 +1,93 @@
+clear
+units real
+boundary p p p
+atom_style full
+read_data hkust1.data
+
+neighbor 2.0 bin
+
+
+# ------------------------ MOF-FF FORCE FIELD ------------------------------
+
+pair_style buck6d/coul/gauss/dsf 0.9000 12.0000
+
+pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW
+pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+
+bond_style hybrid class2 morse
+
+bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW
+bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene
+bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene
+bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW
+
+angle_style hybrid class2/p6 cosine/buck6d
+
+angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+angle_coeff 2 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+angle_coeff 6 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000
+angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000
+angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000
+angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000
+angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+angle_coeff 4 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000
+angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000
+angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 8 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+
+dihedral_style opls
+
+dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+
+improper_style inversion/harmonic
+
+improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW
+improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW
+improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+
+special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
+
+# ------------------------ MOF-FF FORCE FIELD END --------------------------
+
+run 0
diff --git a/examples/USER/mofff/in.hkust1_long b/examples/USER/mofff/in.hkust1_long
new file mode 100644
index 0000000000000000000000000000000000000000..5c1c7426ff0f288961c046686980972de9641cc7
--- /dev/null
+++ b/examples/USER/mofff/in.hkust1_long
@@ -0,0 +1,94 @@
+clear
+units real
+boundary p p p
+atom_style full
+read_data hkust1.data
+
+neighbor 2.0 bin
+
+
+# ------------------------ MOF-FF FORCE FIELD ------------------------------
+kspace_style ewald 1.0e-6
+
+pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000
+
+pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW
+pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+
+bond_style hybrid class2 morse
+
+bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW
+bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene
+bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene
+bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW
+
+angle_style hybrid class2/p6 cosine/buck6d
+
+angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+angle_coeff 2 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+angle_coeff 6 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000
+angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000
+angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000
+angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000
+angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+angle_coeff 4 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000
+angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000
+angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 8 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+
+dihedral_style opls
+
+dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+
+improper_style inversion/harmonic
+
+improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW
+improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW
+improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+
+special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
+
+# ------------------------ MOF-FF FORCE FIELD END --------------------------
+
+run 0
diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..13074b5054b8497c7e9a4ada038e0c368495d1e2
--- /dev/null
+++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.1
@@ -0,0 +1,166 @@
+LAMMPS (17 Jan 2018)
+clear
+units real
+boundary p p p
+atom_style full
+read_data hkust1.data
+ triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 624 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 10 = max angles/atom
+ scanning dihedrals ...
+ 32 = max dihedrals/atom
+ scanning impropers ...
+ 2 = max impropers/atom
+ reading bonds ...
+ 792 bonds
+ reading angles ...
+ 1536 angles
+ reading dihedrals ...
+ 2688 dihedrals
+ reading impropers ...
+ 288 impropers
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 20 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+neighbor 2.0 bin
+
+
+# ------------------------ MOF-FF FORCE FIELD ------------------------------
+
+pair_style buck6d/coul/gauss/dsf 0.9000 12.0000
+
+pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW
+pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+
+bond_style hybrid class2 morse
+
+bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW
+bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene
+bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene
+bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW
+
+angle_style hybrid class2/p6 cosine/buck6d
+
+angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+angle_coeff 2 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+angle_coeff 6 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000
+angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000
+angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000
+angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000
+angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+angle_coeff 4 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000
+angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000
+angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 8 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+
+dihedral_style opls
+
+dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+
+improper_style inversion/harmonic
+
+improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW
+improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW
+improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+
+special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 17 = max # of special neighbors
+
+# ------------------------ MOF-FF FORCE FIELD END --------------------------
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair buck6d/coul/gauss/dsf, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+WARNING: Inconsistent image flags (../domain.cpp:786)
+Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -11833.81 343.7619 -11490.048 -5.8508834
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Bond | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 624 ave 624 max 624 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 4464 ave 4464 max 4464 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 115368 ave 115368 max 115368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 115368
+Ave neighs/atom = 184.885
+Ave special neighs/atom = 7.46154
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..bba6ff5c2e021b69c43e000b33ad701811915ebd
--- /dev/null
+++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.4
@@ -0,0 +1,166 @@
+LAMMPS (17 Jan 2018)
+clear
+units real
+boundary p p p
+atom_style full
+read_data hkust1.data
+ triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 624 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 10 = max angles/atom
+ scanning dihedrals ...
+ 32 = max dihedrals/atom
+ scanning impropers ...
+ 2 = max impropers/atom
+ reading bonds ...
+ 792 bonds
+ reading angles ...
+ 1536 angles
+ reading dihedrals ...
+ 2688 dihedrals
+ reading impropers ...
+ 288 impropers
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 20 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+neighbor 2.0 bin
+
+
+# ------------------------ MOF-FF FORCE FIELD ------------------------------
+
+pair_style buck6d/coul/gauss/dsf 0.9000 12.0000
+
+pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW
+pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+
+bond_style hybrid class2 morse
+
+bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW
+bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene
+bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene
+bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW
+
+angle_style hybrid class2/p6 cosine/buck6d
+
+angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+angle_coeff 2 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+angle_coeff 6 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000
+angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000
+angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000
+angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000
+angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+angle_coeff 4 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000
+angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000
+angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 8 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+
+dihedral_style opls
+
+dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+
+improper_style inversion/harmonic
+
+improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW
+improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW
+improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+
+special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 17 = max # of special neighbors
+
+# ------------------------ MOF-FF FORCE FIELD END --------------------------
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair buck6d/coul/gauss/dsf, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+WARNING: Inconsistent image flags (../domain.cpp:786)
+Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -11833.81 343.7619 -11490.048 -5.8508834
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Bond | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.205e-06 | | |100.00
+
+Nlocal: 156 ave 156 max 156 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 2718 ave 2718 max 2718 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 28842 ave 28870 max 28814 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 115368
+Ave neighs/atom = 184.885
+Ave special neighs/atom = 7.46154
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..8f5d33c0674fcccd52f8ec6b16a9fb0e82e0110c
--- /dev/null
+++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1
@@ -0,0 +1,175 @@
+LAMMPS (17 Jan 2018)
+clear
+units real
+boundary p p p
+atom_style full
+read_data hkust1.data
+ triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 624 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 10 = max angles/atom
+ scanning dihedrals ...
+ 32 = max dihedrals/atom
+ scanning impropers ...
+ 2 = max impropers/atom
+ reading bonds ...
+ 792 bonds
+ reading angles ...
+ 1536 angles
+ reading dihedrals ...
+ 2688 dihedrals
+ reading impropers ...
+ 288 impropers
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 20 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+neighbor 2.0 bin
+
+
+# ------------------------ MOF-FF FORCE FIELD ------------------------------
+kspace_style ewald 1.0e-6
+
+pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000
+
+pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW
+pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+
+bond_style hybrid class2 morse
+
+bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW
+bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene
+bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene
+bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW
+
+angle_style hybrid class2/p6 cosine/buck6d
+
+angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+angle_coeff 2 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+angle_coeff 6 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000
+angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000
+angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000
+angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000
+angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+angle_coeff 4 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000
+angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000
+angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 8 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+
+dihedral_style opls
+
+dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+
+improper_style inversion/harmonic
+
+improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW
+improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW
+improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+
+special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 17 = max # of special neighbors
+
+# ------------------------ MOF-FF FORCE FIELD END --------------------------
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.267593
+ estimated absolute RMS force accuracy = 0.000333665
+ estimated relative force accuracy = 1.00482e-06
+ KSpace vectors: actual max1d max3d = 1054 8 2456
+ kxmax kymax kzmax = 8 8 8
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair buck6d/coul/gauss/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+WARNING: Inconsistent image flags (../domain.cpp:786)
+Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16541.109 343.7619 -16197.347 -629.64956
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Bond | 0 | 0 | 0 | 0.0 | 0.00
+Kspace | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 624 ave 624 max 624 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 4464 ave 4464 max 4464 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 115368 ave 115368 max 115368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 115368
+Ave neighs/atom = 184.885
+Ave special neighs/atom = 7.46154
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..8201f7da004c63a2b3a00b604555491ce497482c
--- /dev/null
+++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4
@@ -0,0 +1,175 @@
+LAMMPS (17 Jan 2018)
+clear
+units real
+boundary p p p
+atom_style full
+read_data hkust1.data
+ triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 624 atoms
+ scanning bonds ...
+ 5 = max bonds/atom
+ scanning angles ...
+ 10 = max angles/atom
+ scanning dihedrals ...
+ 32 = max dihedrals/atom
+ scanning impropers ...
+ 2 = max impropers/atom
+ reading bonds ...
+ 792 bonds
+ reading angles ...
+ 1536 angles
+ reading dihedrals ...
+ 2688 dihedrals
+ reading impropers ...
+ 288 impropers
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 20 = max # of 1-4 neighbors
+ 17 = max # of special neighbors
+
+neighbor 2.0 bin
+
+
+# ------------------------ MOF-FF FORCE FIELD ------------------------------
+kspace_style ewald 1.0e-6
+
+pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000
+
+pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW
+pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene
+pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene
+pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW
+pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW
+pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW
+
+bond_style hybrid class2 morse
+
+bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW
+bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene
+bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene
+bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW
+
+angle_style hybrid class2/p6 cosine/buck6d
+
+angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+angle_coeff 2 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+angle_coeff 6 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000
+angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000
+angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000
+angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000
+angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+angle_coeff 4 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000
+angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000
+angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW
+angle_coeff 8 class2/p6 bb 0.0 1.0 1.0
+angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0
+angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+
+dihedral_style opls
+
+dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW
+dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene
+dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW
+dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW
+dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW
+dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW
+
+improper_style inversion/harmonic
+
+improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW
+improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW
+improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene
+
+special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0
+ 5 = max # of 1-2 neighbors
+ 8 = max # of 1-3 neighbors
+ 17 = max # of special neighbors
+
+# ------------------------ MOF-FF FORCE FIELD END --------------------------
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
+ G vector (1/distance) = 0.267593
+ estimated absolute RMS force accuracy = 0.000333665
+ estimated relative force accuracy = 1.00482e-06
+ KSpace vectors: actual max1d max3d = 1054 8 2456
+ kxmax kymax kzmax = 8 8 8
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7, bins = 4 4 4
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair buck6d/coul/gauss/long, perpetual
+ attributes: half, newton on
+ pair build: half/bin/newton/tri
+ stencil: half/bin/3d/newton/tri
+ bin: standard
+WARNING: Inconsistent image flags (../domain.cpp:786)
+Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -16541.109 343.7619 -16197.347 -629.64956
+Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Bond | 0 | 0 | 0 | 0.0 | 0.00
+Kspace | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 6.139e-06 | | |100.00
+
+Nlocal: 156 ave 156 max 156 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 2718 ave 2718 max 2718 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 28842 ave 28870 max 28814 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 115368
+Ave neighs/atom = 184.885
+Ave special neighs/atom = 7.46154
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/src/.gitignore b/src/.gitignore
index 6ffc34cfe7aa20e3d803e789281ea0ea9360fc03..f6cb63f61345ced6a70619e769594826f956ee0e 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -134,6 +134,10 @@
/angle_charmm.h
/angle_class2.cpp
/angle_class2.h
+/angle_class2_p6.cpp
+/angle_class2_p6.h
+/angle_cosine_buck6d.cpp
+/angle_cosine_buck6d.h
/angle_cosine.cpp
/angle_cosine.h
/angle_cosine_delta.cpp
@@ -604,6 +608,8 @@
/improper_harmonic.h
/improper_hybrid.cpp
/improper_hybrid.h
+/improper_inversion_harmonic.cpp
+/improper_inversion_harmonic.h
/improper_ring.cpp
/improper_ring.h
/improper_umbrella.cpp
@@ -649,6 +655,10 @@
/pair_buck_coul.h
/pair_buck_long_coul_long.cpp
/pair_buck_long_coul_long.h
+/pair_buck6d_coul_gauss_dsf.cpp
+/pair_buck6d_coul_gauss_dsf.h
+/pair_buck6d_coul_gauss_long.cpp
+/pair_buck6d_coul_gauss_long.h
/pair_cdeam.cpp
/pair_cdeam.h
/pair_cg_cmm.cpp
diff --git a/src/USER-MOFFF/README b/src/USER-MOFFF/README
new file mode 100644
index 0000000000000000000000000000000000000000..1cc74392dc6ddd8b746f267dec9eca7932e6207c
--- /dev/null
+++ b/src/USER-MOFFF/README
@@ -0,0 +1,32 @@
+This Package implements pair, angle and improper styles needed to employ
+the MOF-FF force field by Schmid and coworkers with LAMMPS.
+MOF-FF is a first principles derived force field with the primary aim
+to simulate MOFs and related porous framework materials, using spherical
+Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B
+2013, 250, 1128-1141.
+For the usage of MOF-FF see the example in the example directory as
+well as the "MOF+" website (https://www.mofplus.org/content/show/MOF-FF).
+The package provides the following features:
+
+* a dispersion damped Buckhingham potential with spherical Gaussian type
+charges (dsf and long-range treatment of charges)
+
+* a modified angle/class2 including 6th order polynomial
+
+* a modified angle/cosine style which adds a dispersion damped Buckhingham
+1-3 interaction analog to the dihedral/charmm style
+
+* an improper style following the Wilson-Decius definition of the
+out-of-plane angle
+
+See the file doc/drude_tutorial.html for getting started.
+See the doc pages for "pair_style buck6d/coul/gauss", "anlge_style class2",
+"angle_style cosine/buck6d", and "improper_style inversion/harmonic"
+commands to get started. Also see the above mentioned website and
+literature for further documentation about the force field.
+
+There are example scripts for using this force field in examples/USER/mofff.
+
+The creators of this package are Hendrik Heenen (hendrik.heenen at mytum.de)
+and Rochus Schmid (rochus.schmid at rub.de). Contact them directly if you
+have questions.
diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..aba117ca9017201f97a457788fa424e8b2b62fcc
--- /dev/null
+++ b/src/USER-MOFFF/angle_class2_p6.cpp
@@ -0,0 +1,487 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hendrik Heenen (Technical University of Munich)
+ and Rochus Schmid (Ruhr-Universitaet Bochum)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <string.h>
+#include <stdlib.h>
+#include "angle_class2_p6.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleClass2P6::AngleClass2P6(LAMMPS *lmp) : Angle(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+AngleClass2P6::~AngleClass2P6()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(setflag_a);
+ memory->destroy(setflag_bb);
+ memory->destroy(setflag_ba);
+
+ memory->destroy(theta0);
+ memory->destroy(k2);
+ memory->destroy(k3);
+ memory->destroy(k4);
+ memory->destroy(k5);
+ memory->destroy(k6);
+
+ memory->destroy(bb_k);
+ memory->destroy(bb_r1);
+ memory->destroy(bb_r2);
+
+ memory->destroy(ba_k1);
+ memory->destroy(ba_k2);
+ memory->destroy(ba_r1);
+ memory->destroy(ba_r2);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleClass2P6::compute(int eflag, int vflag)
+{
+ int i1,i2,i3,n,type;
+ double delx1,dely1,delz1,delx2,dely2,delz2;
+ double eangle,f1[3],f3[3];
+ double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
+ double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22;
+ double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2;
+ double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+
+ eangle = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ int **anglelist = neighbor->anglelist;
+ int nanglelist = neighbor->nanglelist;
+ int nlocal = atom->nlocal;
+ int newton_bond = force->newton_bond;
+
+ for (n = 0; n < nanglelist; n++) {
+ i1 = anglelist[n][0];
+ i2 = anglelist[n][1];
+ i3 = anglelist[n][2];
+ type = anglelist[n][3];
+
+ // 1st bond
+
+ delx1 = x[i1][0] - x[i2][0];
+ dely1 = x[i1][1] - x[i2][1];
+ delz1 = x[i1][2] - x[i2][2];
+
+ rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+ r1 = sqrt(rsq1);
+
+ // 2nd bond
+
+ delx2 = x[i3][0] - x[i2][0];
+ dely2 = x[i3][1] - x[i2][1];
+ delz2 = x[i3][2] - x[i2][2];
+
+ rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+ r2 = sqrt(rsq2);
+
+ // angle (cos and sin)
+
+ c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+ c /= r1*r2;
+
+ if (c > 1.0) c = 1.0;
+ if (c < -1.0) c = -1.0;
+
+ s = sqrt(1.0 - c*c);
+ if (s < SMALL) s = SMALL;
+ s = 1.0/s;
+
+ // force & energy for angle term
+
+ dtheta = acos(c) - theta0[type];
+ dtheta2 = dtheta*dtheta;
+ dtheta3 = dtheta2*dtheta;
+ dtheta4 = dtheta3*dtheta;
+ dtheta5 = dtheta4*dtheta;
+ dtheta6 = dtheta5*dtheta;
+
+ de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+ 4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 +
+ 6.0*k6[type]*dtheta5;
+
+ a = -de_angle*s;
+ a11 = a*c / rsq1;
+ a12 = -a / (r1*r2);
+ a22 = a*c / rsq2;
+
+ f1[0] = a11*delx1 + a12*delx2;
+ f1[1] = a11*dely1 + a12*dely2;
+ f1[2] = a11*delz1 + a12*delz2;
+
+ f3[0] = a22*delx2 + a12*delx1;
+ f3[1] = a22*dely2 + a12*dely1;
+ f3[2] = a22*delz2 + a12*delz1;
+
+ if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4
+ + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+ // force & energy for bond-bond term
+
+ dr1 = r1 - bb_r1[type];
+ dr2 = r2 - bb_r2[type];
+ tk1 = bb_k[type] * dr1;
+ tk2 = bb_k[type] * dr2;
+
+ f1[0] -= delx1*tk2/r1;
+ f1[1] -= dely1*tk2/r1;
+ f1[2] -= delz1*tk2/r1;
+
+ f3[0] -= delx2*tk1/r2;
+ f3[1] -= dely2*tk1/r2;
+ f3[2] -= delz2*tk1/r2;
+
+ if (eflag) eangle += bb_k[type]*dr1*dr2;
+
+ // force & energy for bond-angle term
+
+ aa1 = s * dr1 * ba_k1[type];
+ aa2 = s * dr2 * ba_k2[type];
+
+ aa11 = aa1 * c / rsq1;
+ aa12 = -aa1 / (r1 * r2);
+ aa21 = aa2 * c / rsq1;
+ aa22 = -aa2 / (r1 * r2);
+
+ vx11 = (aa11 * delx1) + (aa12 * delx2);
+ vx12 = (aa21 * delx1) + (aa22 * delx2);
+ vy11 = (aa11 * dely1) + (aa12 * dely2);
+ vy12 = (aa21 * dely1) + (aa22 * dely2);
+ vz11 = (aa11 * delz1) + (aa12 * delz2);
+ vz12 = (aa21 * delz1) + (aa22 * delz2);
+
+ aa11 = aa1 * c / rsq2;
+ aa21 = aa2 * c / rsq2;
+
+ vx21 = (aa11 * delx2) + (aa12 * delx1);
+ vx22 = (aa21 * delx2) + (aa22 * delx1);
+ vy21 = (aa11 * dely2) + (aa12 * dely1);
+ vy22 = (aa21 * dely2) + (aa22 * dely1);
+ vz21 = (aa11 * delz2) + (aa12 * delz1);
+ vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+ b1 = ba_k1[type] * dtheta / r1;
+ b2 = ba_k2[type] * dtheta / r2;
+
+ f1[0] -= vx11 + b1*delx1 + vx12;
+ f1[1] -= vy11 + b1*dely1 + vy12;
+ f1[2] -= vz11 + b1*delz1 + vz12;
+
+ f3[0] -= vx21 + b2*delx2 + vx22;
+ f3[1] -= vy21 + b2*dely2 + vy22;
+ f3[2] -= vz21 + b2*delz2 + vz22;
+
+ if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
+ // apply force to each of 3 atoms
+
+ if (newton_bond || i1 < nlocal) {
+ f[i1][0] += f1[0];
+ f[i1][1] += f1[1];
+ f[i1][2] += f1[2];
+ }
+
+ if (newton_bond || i2 < nlocal) {
+ f[i2][0] -= f1[0] + f3[0];
+ f[i2][1] -= f1[1] + f3[1];
+ f[i2][2] -= f1[2] + f3[2];
+ }
+
+ if (newton_bond || i3 < nlocal) {
+ f[i3][0] += f3[0];
+ f[i3][1] += f3[1];
+ f[i3][2] += f3[2];
+ }
+
+ if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+ delx1,dely1,delz1,delx2,dely2,delz2);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleClass2P6::allocate()
+{
+ allocated = 1;
+ int n = atom->nangletypes;
+
+ memory->create(theta0,n+1,"angle:theta0");
+ memory->create(k2,n+1,"angle:k2");
+ memory->create(k3,n+1,"angle:k3");
+ memory->create(k4,n+1,"angle:k4");
+ memory->create(k5,n+1,"angle:k5");
+ memory->create(k6,n+1,"angle:k6");
+
+ memory->create(bb_k,n+1,"angle:bb_k");
+ memory->create(bb_r1,n+1,"angle:bb_r1");
+ memory->create(bb_r2,n+1,"angle:bb_r2");
+
+ memory->create(ba_k1,n+1,"angle:ba_k1");
+ memory->create(ba_k2,n+1,"angle:ba_k2");
+ memory->create(ba_r1,n+1,"angle:ba_r1");
+ memory->create(ba_r2,n+1,"angle:ba_r2");
+
+ memory->create(setflag,n+1,"angle:setflag");
+ memory->create(setflag_a,n+1,"angle:setflag_a");
+ memory->create(setflag_bb,n+1,"angle:setflag_bb");
+ memory->create(setflag_ba,n+1,"angle:setflag_ba");
+ for (int i = 1; i <= n; i++)
+ setflag[i] = setflag_a[i] = setflag_bb[i] = setflag_ba[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more types
+ arg1 = "bb" -> BondBond coeffs
+ arg1 = "ba" -> BondAngle coeffs
+ else -> Angle coeffs
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::coeff(int narg, char **arg)
+{
+ if (narg < 2) error->all(FLERR,"Incorrect args for angle coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi;
+ force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
+
+ int count = 0;
+
+ if (strcmp(arg[1],"bb") == 0) {
+ if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients");
+
+ double bb_k_one = force->numeric(FLERR,arg[2]);
+ double bb_r1_one = force->numeric(FLERR,arg[3]);
+ double bb_r2_one = force->numeric(FLERR,arg[4]);
+
+ for (int i = ilo; i <= ihi; i++) {
+ bb_k[i] = bb_k_one;
+ bb_r1[i] = bb_r1_one;
+ bb_r2[i] = bb_r2_one;
+ setflag_bb[i] = 1;
+ count++;
+ }
+
+ } else if (strcmp(arg[1],"ba") == 0) {
+ if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients");
+
+ double ba_k1_one = force->numeric(FLERR,arg[2]);
+ double ba_k2_one = force->numeric(FLERR,arg[3]);
+ double ba_r1_one = force->numeric(FLERR,arg[4]);
+ double ba_r2_one = force->numeric(FLERR,arg[5]);
+
+ for (int i = ilo; i <= ihi; i++) {
+ ba_k1[i] = ba_k1_one;
+ ba_k2[i] = ba_k2_one;
+ ba_r1[i] = ba_r1_one;
+ ba_r2[i] = ba_r2_one;
+ setflag_ba[i] = 1;
+ count++;
+ }
+
+ } else {
+ if (narg != 7) error->all(FLERR,"Incorrect args for angle coefficients");
+
+ double theta0_one = force->numeric(FLERR,arg[1]);
+ double k2_one = force->numeric(FLERR,arg[2]);
+ double k3_one = force->numeric(FLERR,arg[3]);
+ double k4_one = force->numeric(FLERR,arg[4]);
+ double k5_one = force->numeric(FLERR,arg[5]);
+ double k6_one = force->numeric(FLERR,arg[6]);
+
+ // convert theta0 from degrees to radians
+
+ for (int i = ilo; i <= ihi; i++) {
+ theta0[i] = theta0_one/180.0 * MY_PI;
+ k2[i] = k2_one;
+ k3[i] = k3_one;
+ k4[i] = k4_one;
+ k5[i] = k5_one;
+ k6[i] = k6_one;
+ setflag_a[i] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+
+ for (int i = ilo; i <= ihi; i++)
+ if (setflag_a[i] == 1 && setflag_bb[i] == 1 && setflag_ba[i] == 1)
+ setflag[i] = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleClass2P6::equilibrium_angle(int i)
+{
+ return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::write_restart(FILE *fp)
+{
+ fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&k2[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&k3[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&k4[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&k5[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&k6[1],sizeof(double),atom->nangletypes,fp);
+
+ fwrite(&bb_k[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&bb_r1[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&bb_r2[1],sizeof(double),atom->nangletypes,fp);
+
+ fwrite(&ba_k1[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&ba_r2[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::read_restart(FILE *fp)
+{
+ allocate();
+
+ if (comm->me == 0) {
+ fread(&theta0[1],sizeof(double),atom->nangletypes,fp);
+ fread(&k2[1],sizeof(double),atom->nangletypes,fp);
+ fread(&k3[1],sizeof(double),atom->nangletypes,fp);
+ fread(&k4[1],sizeof(double),atom->nangletypes,fp);
+ fread(&k5[1],sizeof(double),atom->nangletypes,fp);
+ fread(&k6[1],sizeof(double),atom->nangletypes,fp);
+
+ fread(&bb_k[1],sizeof(double),atom->nangletypes,fp);
+ fread(&bb_r1[1],sizeof(double),atom->nangletypes,fp);
+ fread(&bb_r2[1],sizeof(double),atom->nangletypes,fp);
+
+ fread(&ba_k1[1],sizeof(double),atom->nangletypes,fp);
+ fread(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
+ fread(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
+ fread(&ba_r2[1],sizeof(double),atom->nangletypes,fp);
+ }
+
+ MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&k4[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&k5[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&k6[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&bb_k[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&bb_r1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&bb_r2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+ MPI_Bcast(&ba_k1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&ba_k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&ba_r1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&ba_r2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+ for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleClass2P6::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->nangletypes; i++)
+ fprintf(fp,"%d %g %g %g %g\n",
+ i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]);
+
+ fprintf(fp,"\nBondBond Coeffs\n\n");
+ for (int i = 1; i <= atom->nangletypes; i++)
+ fprintf(fp,"%d %g %g %g\n",i,bb_k[i],bb_r1[i],bb_r2[i]);
+
+ fprintf(fp,"\nBondAngle Coeffs\n\n");
+ for (int i = 1; i <= atom->nangletypes; i++)
+ fprintf(fp,"%d %g %g %g %g\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleClass2P6::single(int type, int i1, int i2, int i3)
+{
+ double **x = atom->x;
+
+ double delx1 = x[i1][0] - x[i2][0];
+ double dely1 = x[i1][1] - x[i2][1];
+ double delz1 = x[i1][2] - x[i2][2];
+ domain->minimum_image(delx1,dely1,delz1);
+ double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+ double delx2 = x[i3][0] - x[i2][0];
+ double dely2 = x[i3][1] - x[i2][1];
+ double delz2 = x[i3][2] - x[i2][2];
+ domain->minimum_image(delx2,dely2,delz2);
+ double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+ double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+ c /= r1*r2;
+ if (c > 1.0) c = 1.0;
+ if (c < -1.0) c = -1.0;
+
+ double s = sqrt(1.0 - c*c);
+ if (s < SMALL) s = SMALL;
+ s = 1.0/s;
+
+ double dtheta = acos(c) - theta0[type];
+ double dtheta2 = dtheta*dtheta;
+ double dtheta3 = dtheta2*dtheta;
+ double dtheta4 = dtheta3*dtheta;
+ double dtheta5 = dtheta4*dtheta;
+ double dtheta6 = dtheta5*dtheta;
+
+ double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4
+ + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+ double dr1 = r1 - bb_r1[type];
+ double dr2 = r2 - bb_r2[type];
+ energy += bb_k[type]*dr1*dr2;
+
+ energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+ return energy;
+}
diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h
new file mode 100644
index 0000000000000000000000000000000000000000..aa0bdea6d6d3f7643690dbfdcffb4966040b1168
--- /dev/null
+++ b/src/USER-MOFFF/angle_class2_p6.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(class2/p6,AngleClass2P6)
+
+#else
+
+#ifndef LMP_ANGLE_CLASS2_P6_H
+#define LMP_ANGLE_CLASS2_P6_H
+
+#include <stdio.h>
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleClass2P6 : public Angle {
+ public:
+ AngleClass2P6(class LAMMPS *);
+ virtual ~AngleClass2P6();
+ virtual void compute(int, int);
+ void coeff(int, char **);
+ double equilibrium_angle(int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_data(FILE *);
+ double single(int, int, int, int);
+
+ protected:
+ double *theta0,*k2,*k3,*k4,*k5,*k6;
+ double *bb_k,*bb_r1,*bb_r2;
+ double *ba_k1,*ba_k2,*ba_r1,*ba_r2;
+ int *setflag_a,*setflag_bb,*setflag_ba;
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/
diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..3f8df52887f45a80b1ca697bbcec863dc7f3e1fe
--- /dev/null
+++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp
@@ -0,0 +1,386 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hendrik Heenen (Technical University of Munich)
+ and Rochus Schmid (Ruhr-Universitaet Bochum)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdlib.h>
+#include "angle_cosine_buck6d.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "comm.h"
+#include "force.h"
+#include "pair.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+using namespace MathSpecial;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleCosineBuck6d::AngleCosineBuck6d(LAMMPS *lmp) : Angle(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+AngleCosineBuck6d::~AngleCosineBuck6d()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(k);
+ memory->destroy(multiplicity);
+ memory->destroy(th0);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::compute(int eflag, int vflag)
+{
+ int i,i1,i2,i3,n,type,itype,jtype;
+ double delx1,dely1,delz1,delx2,dely2,delz2;
+ double eangle,f1[3],f3[3];
+ double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22;
+ double tk;
+
+ // extra lj variables
+ double delx3,dely3,delz3,rsq3,r3;
+ double rexp,r32inv,r36inv,r314inv,forcebuck6d,fpair;
+ double term1,term2,term3,term4,term5,ebuck6d,evdwl;
+ double rcu,rqu,sme,smf;
+
+ eangle = evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = 0;
+
+ // insure pair->ev_tally() will use 1-3 virial contribution
+
+ if (vflag_global == 2)
+ force->pair->vflag_either = force->pair->vflag_global = 1;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ int **anglelist = neighbor->anglelist;
+ int nanglelist = neighbor->nanglelist;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+ int newton_bond = force->newton_bond;
+ int *atomtype = atom->type;
+
+ for (n = 0; n < nanglelist; n++) {
+ i1 = anglelist[n][0];
+ i2 = anglelist[n][1];
+ i3 = anglelist[n][2];
+ type = anglelist[n][3];
+
+ // 1st bond
+
+ delx1 = x[i1][0] - x[i2][0];
+ dely1 = x[i1][1] - x[i2][1];
+ delz1 = x[i1][2] - x[i2][2];
+
+ rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+ r1 = sqrt(rsq1);
+
+ // 2nd bond
+
+ delx2 = x[i3][0] - x[i2][0];
+ dely2 = x[i3][1] - x[i2][1];
+ delz2 = x[i3][2] - x[i2][2];
+
+ rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+ r2 = sqrt(rsq2);
+
+ // c = cosine of angle
+
+ c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+ c /= r1*r2;
+ if (c > 1.0) c = 1.0;
+ if (c < -1.0) c = -1.0;
+
+ s = sqrt(1.0 - c*c);
+ if (s < SMALL) s = SMALL;
+ s = 1.0/s;
+
+ // force & energy
+
+ // explicit lj-contribution
+
+ itype = atomtype[i1];
+ jtype = atomtype[i3];
+
+ delx3 = x[i1][0] - x[i3][0];
+ dely3 = x[i1][1] - x[i3][1];
+ delz3 = x[i1][2] - x[i3][2];
+ rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3;
+
+ if (rsq3 < cut_ljsq[itype][jtype]) {
+ r3 = sqrt(rsq3);
+ r32inv = 1.0/rsq3;
+ r36inv = r32inv*r32inv*r32inv;
+ r314inv = r36inv*r36inv*r32inv;
+ rexp = exp(-r3*buck6d2[itype][jtype]);
+ term1 = buck6d3[itype][jtype]*r36inv;
+ term2 = buck6d4[itype][jtype]*r314inv;
+ term3 = term2*term2;
+ term4 = 1.0/(1.0 + term2);
+ term5 = 1.0/(1.0 + 2.0*term2 + term3);
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r3*rexp;
+ forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+ ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+
+ // smoothing term
+ if (rsq3 > rsmooth_sq[itype][jtype]) {
+ rcu = r3*rsq3;
+ rqu = rsq3*rsq3;
+ sme = c5[itype][jtype]*rqu*r3 + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ c2[itype][jtype]*rsq3 + c1[itype][jtype]*r3 + c0[itype][jtype];
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ 3.0*c3[itype][jtype]*rsq3 + 2.0*c2[itype][jtype]*r3 + c1[itype][jtype];
+ forcebuck6d = forcebuck6d*sme + ebuck6d*smf;
+ ebuck6d *= sme;
+ }
+ } else forcebuck6d = 0.0;
+
+ // add forces of additional LJ interaction
+
+ fpair = forcebuck6d * r32inv;
+ if (newton_pair || i1 < nlocal) {
+ f[i1][0] += delx3*fpair;
+ f[i1][1] += dely3*fpair;
+ f[i1][2] += delz3*fpair;
+ }
+ if (newton_pair || i3 < nlocal) {
+ f[i3][0] -= delx3*fpair;
+ f[i3][1] -= dely3*fpair;
+ f[i3][2] -= delz3*fpair;
+ }
+
+ evdwl = 0.0;
+ if (eflag) {
+ if (rsq3 < cut_ljsq[itype][jtype]) {
+ evdwl = ebuck6d - offset[itype][jtype];
+ }
+ }
+
+ //update pair energy and velocities
+
+ if (evflag) force->pair->ev_tally(i1,i3,nlocal,newton_pair,
+ evdwl,0.0,fpair,delx3,dely3,delz3);
+
+ tk = multiplicity[type]*acos(c)-th0[type];
+
+ if (eflag) eangle = k[type]*(1.0+cos(tk));
+
+ a = k[type]*multiplicity[type]*sin(tk)*s;
+
+ a11 = a*c / rsq1;
+ a12 = -a / (r1*r2);
+ a22 = a*c / rsq2;
+
+ f1[0] = a11*delx1 + a12*delx2;
+ f1[1] = a11*dely1 + a12*dely2;
+ f1[2] = a11*delz1 + a12*delz2;
+ f3[0] = a22*delx2 + a12*delx1;
+ f3[1] = a22*dely2 + a12*dely1;
+ f3[2] = a22*delz2 + a12*delz1;
+
+ // apply force to each of 3 atoms
+
+ if (newton_bond || i1 < nlocal) {
+ f[i1][0] += f1[0];
+ f[i1][1] += f1[1];
+ f[i1][2] += f1[2];
+ }
+
+ if (newton_bond || i2 < nlocal) {
+ f[i2][0] -= f1[0] + f3[0];
+ f[i2][1] -= f1[1] + f3[1];
+ f[i2][2] -= f1[2] + f3[2];
+ }
+
+ if (newton_bond || i3 < nlocal) {
+ f[i3][0] += f3[0];
+ f[i3][1] += f3[1];
+ f[i3][2] += f3[2];
+ }
+
+ if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+ delx1,dely1,delz1,delx2,dely2,delz2);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::allocate()
+{
+ allocated = 1;
+ int n = atom->nangletypes;
+
+ memory->create(k,n+1,"angle:k");
+ memory->create(multiplicity,n+1,"angle:multiplicity");
+ memory->create(th0,n+1,"angle:th0");
+ memory->create(setflag,n+1,"angle:setflag");
+ for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::coeff(int narg, char **arg)
+{
+ if (narg != 4) error->all(FLERR,"Incorrect args for angle coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi;
+ force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
+
+ double c_one = force->numeric(FLERR,arg[1]);
+ int n_one = force->inumeric(FLERR,arg[2]);
+ int th0_one = force->numeric(FLERR,arg[3]);
+ if (n_one <= 0) error->all(FLERR,"Incorrect args for angle coefficients");
+
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ k[i] = c_one;
+ multiplicity[i] = n_one;
+ // transform offset angle to radians
+ th0[i] = th0_one/180.0 * MY_PI;
+
+ setflag[i] = 1;
+ count++;
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ check special_bond settings are valid and initialize vdwl parameters
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::init_style()
+{
+ // set local ptrs to buck6d 13 arrays setup by Pair
+ int itmp;
+ if (force->pair == NULL)
+ error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style");
+ cut_ljsq = (double **) force->pair->extract("cut_ljsq",itmp);
+ buck6d1 = (double **) force->pair->extract("buck6d1",itmp);
+ buck6d2 = (double **) force->pair->extract("buck6d2",itmp);
+ buck6d3 = (double **) force->pair->extract("buck6d3",itmp);
+ buck6d4 = (double **) force->pair->extract("buck6d4",itmp);
+ rsmooth_sq = (double **) force->pair->extract("rsmooth_sq",itmp);
+ c0 = (double **) force->pair->extract("c0",itmp);
+ c1 = (double **) force->pair->extract("c1",itmp);
+ c2 = (double **) force->pair->extract("c2",itmp);
+ c3 = (double **) force->pair->extract("c3",itmp);
+ c4 = (double **) force->pair->extract("c4",itmp);
+ c5 = (double **) force->pair->extract("c5",itmp);
+ offset = (double **) force->pair->extract("offset",itmp);
+ if (!buck6d1 || !buck6d2 || !buck6d3 || !buck6d4 || !c0 || !c1 || !c2)
+ error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style");
+
+ // special bonds must be x 0 x or double counting
+ if (force->special_lj[2] != 0.0)
+ error->all(FLERR,"Angle style requires special_bonds lj = x,0,x;"
+ " otherwise buck6d 1-3 interaction are counted twice");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCosineBuck6d::equilibrium_angle(int i)
+{
+ return MY_PI;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::write_restart(FILE *fp)
+{
+ fwrite(&k[1],sizeof(double),atom->nangletypes,fp);
+ fwrite(&multiplicity[1],sizeof(int),atom->nangletypes,fp);
+ fwrite(&th0[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::read_restart(FILE *fp)
+{
+ allocate();
+
+ if (comm->me == 0) {
+ fread(&k[1],sizeof(double),atom->nangletypes,fp);
+ fread(&multiplicity[1],sizeof(int),atom->nangletypes,fp);
+ fread(&th0[1],sizeof(double),atom->nangletypes,fp);
+ }
+
+ MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&multiplicity[1],atom->nangletypes,MPI_INT,0,world);
+ MPI_Bcast(&th0[1],atom->nangletypes,MPI_INT,0,world);
+ for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosineBuck6d::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->nangletypes; i++) {
+ fprintf(fp,"%d %g %d %d\n",i,k[i],multiplicity[i],th0[i]);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleCosineBuck6d::single(int type, int i1, int i2, int i3)
+{
+ double **x = atom->x;
+
+ double delx1 = x[i1][0] - x[i2][0];
+ double dely1 = x[i1][1] - x[i2][1];
+ double delz1 = x[i1][2] - x[i2][2];
+ domain->minimum_image(delx1,dely1,delz1);
+ double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+ double delx2 = x[i3][0] - x[i2][0];
+ double dely2 = x[i3][1] - x[i2][1];
+ double delz2 = x[i3][2] - x[i2][2];
+ domain->minimum_image(delx2,dely2,delz2);
+ double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+ double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+ c /= r1*r2;
+ if (c > 1.0) c = 1.0;
+ if (c < -1.0) c = -1.0;
+
+ double tk = multiplicity[type]*acos(c)-th0[type];
+
+ return k[type]*(1.0+cos(tk));
+}
diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h
new file mode 100644
index 0000000000000000000000000000000000000000..e021992b94565e04e7dda5e0146df006b6677ad5
--- /dev/null
+++ b/src/USER-MOFFF/angle_cosine_buck6d.h
@@ -0,0 +1,62 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+
+AngleStyle(cosine/buck6d, AngleCosineBuck6d)
+
+#else
+
+#ifndef LMP_ANGLE_COSINE_BUCK6D_H
+#define LMP_ANGLE_COSINE_BUCK6D_H
+
+#include <stdio.h>
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleCosineBuck6d : public Angle {
+ public:
+ AngleCosineBuck6d(class LAMMPS *);
+ virtual ~AngleCosineBuck6d();
+ virtual void compute(int, int);
+ void coeff(int, char **);
+ void init_style();
+ double equilibrium_angle(int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_data(FILE *);
+ double single(int, int, int, int);
+
+ protected:
+ double *k,*th0;
+ double *eps,*d0;
+ double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**cut_ljsq;
+ double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq,**offset;
+ int *multiplicity;
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory. Check the input script or data file.
+
+*/
diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9e8a419eacb4b9ccb961a56e629c041ec1eb53a5
--- /dev/null
+++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp
@@ -0,0 +1,337 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hendrik Heenen (Technical University of Munich)
+ and Rochus Schmid (Ruhr-Universitaet Bochum)
+ [ based on improper_fourier.cpp Loukas D. Peristeras (Scienomics SARL) ]
+ [ based on improper_umbrella.cpp Tod A Pascal (Caltech) ]
+ [ abbreviated from and verified via DLPOLY2.0 ]
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <math.h>
+#include <stdlib.h>
+#include "string.h"
+#include "improper_inversion_harmonic.h"
+#include "atom.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "domain.h"
+#include "force.h"
+#include "update.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define TOLERANCE 0.05
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+ImproperInversionHarmonic::ImproperInversionHarmonic(LAMMPS *lmp) : Improper(lmp)
+{
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperInversionHarmonic::~ImproperInversionHarmonic()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(kw);
+ memory->destroy(w0);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::compute(int eflag, int vflag)
+{
+ int i1,i2,i3,i4,n,type;
+ double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z;
+ double rrvb1,rrvb2,rrvb3,rr2vb1,rr2vb2,rr2vb3;
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = 0;
+
+ double **x = atom->x;
+ int **improperlist = neighbor->improperlist;
+ int nimproperlist = neighbor->nimproperlist;
+
+ for (n = 0; n < nimproperlist; n++) {
+ i1 = improperlist[n][0];
+ i2 = improperlist[n][1];
+ i3 = improperlist[n][2];
+ i4 = improperlist[n][3];
+ type = improperlist[n][4];
+
+ // 1st bond - IJ
+
+ vb1x = x[i2][0] - x[i1][0];
+ vb1y = x[i2][1] - x[i1][1];
+ vb1z = x[i2][2] - x[i1][2];
+ rrvb1 = 1.0/sqrt(vb1x*vb1x+vb1y*vb1y+vb1z*vb1z);
+ rr2vb1 = rrvb1*rrvb1;
+
+ // 2nd bond - IK
+
+ vb2x = x[i3][0] - x[i1][0];
+ vb2y = x[i3][1] - x[i1][1];
+ vb2z = x[i3][2] - x[i1][2];
+ rrvb2 = 1.0/sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z);
+ rr2vb2 = rrvb2*rrvb2;
+
+ // 3rd bond - IL
+
+ vb3x = x[i4][0] - x[i1][0];
+ vb3y = x[i4][1] - x[i1][1];
+ vb3z = x[i4][2] - x[i1][2];
+ rrvb3 = 1.0/sqrt(vb3x*vb3x+vb3y*vb3y+vb3z*vb3z);
+ rr2vb3 = rrvb3*rrvb3;
+
+ // compute all three inversion angles
+ invang(i1,i2,i3,i4, type,evflag,eflag,
+ vb3x, vb3y, vb3z, rrvb3, rr2vb3,
+ vb2x, vb2y, vb2z, rrvb2, rr2vb2,
+ vb1x, vb1y, vb1z, rrvb1, rr2vb1);
+ invang(i1,i3,i4,i2, type,evflag,eflag,
+ vb1x, vb1y, vb1z, rrvb1, rr2vb1,
+ vb3x, vb3y, vb3z, rrvb3, rr2vb3,
+ vb2x, vb2y, vb2z, rrvb2, rr2vb2);
+ invang(i1,i4,i2,i3, type,evflag,eflag,
+ vb2x, vb2y, vb2z, rrvb2, rr2vb2,
+ vb1x, vb1y, vb1z, rrvb1, rr2vb1,
+ vb3x, vb3y, vb3z, rrvb3, rr2vb3);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ compute inversion angles + energy and forces
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::invang(const int &i1,const int &i2,
+ const int &i3,const int &i4,
+ const int &type,const int &evflag,const int &eflag,
+ const double &vb1x, const double &vb1y, const double &vb1z,
+ const double &rrvb1, const double &rr2vb1,
+ const double &vb2x, const double &vb2y, const double &vb2z,
+ const double &rrvb2, const double &rr2vb2,
+ const double &vb3x, const double &vb3y, const double &vb3z,
+ const double &rrvb3, const double &rr2vb3)
+{
+ double eimproper,f1[3],f2[3],f3[3],f4[3];
+ double omega,cosomega,domega,gomega,rjk,rjl;
+ double upx,upy,upz,upn,rup,umx,umy,umz,umn,rum,wwr;
+ double rucb,rudb,rvcb,rvdb,rupupn,rumumn;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ int nlocal = atom->nlocal;
+ int newton_bond = force->newton_bond;
+
+ eimproper = 0.0;
+
+ // scalar products of IJ*IK and IJ*IL
+ rjk=vb3x*vb2x+vb3y*vb2y+vb3z*vb2z;
+ rjl=vb1x*vb3x+vb1y*vb3y+vb1z*vb3z;
+
+ // unit-vector: IK+IL
+ upx=vb2x*rrvb2+vb1x*rrvb1;
+ upy=vb2y*rrvb2+vb1y*rrvb1;
+ upz=vb2z*rrvb2+vb1z*rrvb1;
+ upn=1.0/sqrt(upx*upx+upy*upy+upz*upz);
+ upx=upx*upn;
+ upy=upy*upn;
+ upz=upz*upn;
+ rup=vb3x*upx+vb3y*upy+vb3z*upz;
+
+ // unit-vector: IK-IL
+ umx=vb2x*rrvb2-vb1x*rrvb1;
+ umy=vb2y*rrvb2-vb1y*rrvb1;
+ umz=vb2z*rrvb2-vb1z*rrvb1;
+ umn=1.0/sqrt(umx*umx+umy*umy+umz*umz);
+ umx=umx*umn;
+ umy=umy*umn;
+ umz=umz*umn;
+ rum=vb3x*umx+vb3y*umy+vb3z*umz;
+
+ // angle theta
+ wwr=sqrt(rup*rup+rum*rum);
+
+ cosomega=wwr*rrvb3;
+
+ if (cosomega > 1.0) cosomega = 1.0;
+
+ omega=acos(cosomega);
+
+ domega = acos(cosomega)-w0[type];
+ if (eflag) eimproper = kw[type]*(domega*domega);
+
+ // kw[type] is divided by 3 -> threefold contribution
+ gomega=0.0;
+ if (omega*omega > 1.0e-24) gomega=2.0*kw[type]*(domega)/(sin(omega));
+
+ // projection IK and IL on unit vectors and contribution on IK and IL
+ rucb = rjk-rup*(vb2x*upx+vb2y*upy+vb2z*upz);
+ rudb = rjl-rup*(vb1x*upx+vb1y*upy+vb1z*upz);
+ rvcb = rjk-rum*(vb2x*umx+vb2y*umy+vb2z*umz);
+ rvdb = rjl-rum*(vb1x*umx+vb1y*umy+vb1z*umz);
+
+ rupupn = rup*upn;
+ rumumn = rum*umn;
+
+ // force contributions of angle
+ f2[0]=gomega*(-cosomega*vb3x*rr2vb3+rrvb3*(rup*upx+rum*umx)/wwr);
+ f2[1]=gomega*(-cosomega*vb3y*rr2vb3+rrvb3*(rup*upy+rum*umy)/wwr);
+ f2[2]=gomega*(-cosomega*vb3z*rr2vb3+rrvb3*(rup*upz+rum*umz)/wwr);
+
+ f3[0]=gomega*rrvb3*(rupupn*rrvb2*(vb3x-rup*upx-rucb*vb2x*rr2vb2) +
+ rumumn*rrvb2*(vb3x-rum*umx-rvcb*vb2x*rr2vb2))/wwr;
+ f3[1]=gomega*rrvb3*(rupupn*rrvb2*(vb3y-rup*upy-rucb*vb2y*rr2vb2) +
+ rumumn*rrvb2*(vb3y-rum*umy-rvcb*vb2y*rr2vb2))/wwr;
+ f3[2]=gomega*rrvb3*(rupupn*rrvb2*(vb3z-rup*upz-rucb*vb2z*rr2vb2) +
+ rumumn*rrvb2*(vb3z-rum*umz-rvcb*vb2z*rr2vb2))/wwr;
+
+ f4[0]=gomega*rrvb3*(rupupn*rrvb1*(vb3x-rup*upx-rudb*vb1x*rr2vb1) -
+ rumumn*rrvb1*(vb3x-rum*umx-rvdb*vb1x*rr2vb1))/wwr;
+ f4[1]=gomega*rrvb3*(rupupn*rrvb1*(vb3y-rup*upy-rudb*vb1y*rr2vb1) -
+ rumumn*rrvb1*(vb3y-rum*umy-rvdb*vb1y*rr2vb1))/wwr;
+ f4[2]=gomega*rrvb3*(rupupn*rrvb1*(vb3z-rup*upz-rudb*vb1z*rr2vb1) -
+ rumumn*rrvb1*(vb3z-rum*umz-rvdb*vb1z*rr2vb1))/wwr;
+
+ f1[0] = -(f2[0] + f3[0] + f4[0]);
+ f1[1] = -(f2[1] + f3[1] + f4[1]);
+ f1[2] = -(f2[2] + f3[2] + f4[2]);
+
+ if (newton_bond || i1 < nlocal) {
+ f[i1][0] += f1[0];
+ f[i1][1] += f1[1];
+ f[i1][2] += f1[2];
+ }
+
+ if (newton_bond || i2 < nlocal) {
+ f[i2][0] += f2[0];
+ f[i2][1] += f2[1];
+ f[i2][2] += f2[2];
+ }
+
+ if (newton_bond || i3 < nlocal) {
+ f[i3][0] += f3[0];
+ f[i3][1] += f3[1];
+ f[i3][2] += f3[2];
+ }
+
+ if (newton_bond || i4 < nlocal) {
+ f[i4][0] += f4[0];
+ f[i4][1] += f4[1];
+ f[i4][2] += f4[2];
+ }
+
+ double rb1x, rb1y, rb1z, rb2x, rb2y, rb2z, rb3x, rb3y, rb3z;
+ if (evflag)
+
+ rb3x = vb1x - vb2x;
+ rb3y = vb1y - vb2y;
+ rb3z = vb1z - vb2z;
+
+ ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4,
+ vb3x,vb3y,vb3z,
+ vb2x,vb2y,vb2z,
+ rb3x,rb3y,rb3z);
+ }
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::allocate()
+{
+ allocated = 1;
+ int n = atom->nimpropertypes;
+
+ memory->create(kw,n+1,"improper:kw");
+ memory->create(w0,n+1,"improper:w0");
+
+ memory->create(setflag,n+1,"improper:setflag");
+ for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one type
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::coeff(int narg, char **arg)
+{
+
+ if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi;
+ force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
+
+ double k_one = force->numeric(FLERR,arg[1]);
+ double w_one = force->numeric(FLERR,arg[2]);
+
+ // convert w0 from degrees to radians
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ kw[i] = k_one/3.0; // parameter division due to 3 vector averaging
+ w0[i] = w_one/180.0 * MY_PI;
+ setflag[i] = 1;
+ count++;
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::write_restart(FILE *fp)
+{
+ fwrite(&kw[1],sizeof(double),atom->nimpropertypes,fp);
+ fwrite(&w0[1],sizeof(double),atom->nimpropertypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::read_restart(FILE *fp)
+{
+ allocate();
+
+ if (comm->me == 0) {
+ fread(&kw[1],sizeof(double),atom->nimpropertypes,fp);
+ fread(&w0[1],sizeof(double),atom->nimpropertypes,fp);
+ }
+ MPI_Bcast(&kw[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+ MPI_Bcast(&w0[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+
+ for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void ImproperInversionHarmonic::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->nimpropertypes; i++)
+ fprintf(fp,"%d %g %g\n",i,kw[i],w0[i]/MY_PI*180.0);
+}
diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h
new file mode 100644
index 0000000000000000000000000000000000000000..fd36389d206fc4f38df71d512eff4250f0bd6721
--- /dev/null
+++ b/src/USER-MOFFF/improper_inversion_harmonic.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef IMPROPER_CLASS
+
+ImproperStyle(inversion/harmonic,ImproperInversionHarmonic)
+
+#else
+
+#ifndef LMP_IMPROPER_INVERSION_HARMONIC_H
+#define LMP_IMPROPER_INVERSION_HARMONIC_H
+
+#include <stdio.h>
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperInversionHarmonic : public Improper {
+ public:
+ ImproperInversionHarmonic(class LAMMPS *);
+ virtual ~ImproperInversionHarmonic();
+ virtual void compute(int, int);
+ void coeff(int, char **);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_data(FILE *);
+
+ protected:
+ double *kw, *w0;
+ void invang(const int &i1,const int &i2,const int &i3,const int &i4,
+ const int &type,const int &evflag,const int &eflag,
+ const double &vb1x, const double &vb1y, const double &vb1z,
+ const double &rrvb1, const double &rr2vb1,
+ const double &vb2x, const double &vb2y, const double &vb2z,
+ const double &rrvb2, const double &rr2vb2,
+ const double &vb3x, const double &vb3y, const double &vb3z,
+ const double &rrvb3, const double &rr2vb3);
+ void allocate();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..415348cbec21247f244e638152d88b385c012622
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp
@@ -0,0 +1,590 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hendrik Heenen (Technical University of Munich)
+ and Rochus Schmid (Ruhr-Universitaet Bochum)
+ References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013)
+ Fennell and Gezelter, JCP 124, 234104 (2006)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_buck6d_coul_gauss_dsf.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "math_const.h"
+#include "error.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussDSF::PairBuck6dCoulGaussDSF(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 1;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussDSF::~PairBuck6dCoulGaussDSF()
+{
+ if (!copymode) {
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(cut_lj);
+ memory->destroy(cut_ljsq);
+ memory->destroy(alpha_ij);
+ memory->destroy(f_shift_ij);
+ memory->destroy(e_shift_ij);
+ memory->destroy(buck6d1);
+ memory->destroy(buck6d2);
+ memory->destroy(buck6d3);
+ memory->destroy(buck6d4);
+ memory->destroy(c0);
+ memory->destroy(c1);
+ memory->destroy(c2);
+ memory->destroy(c3);
+ memory->destroy(c4);
+ memory->destroy(c5);
+ memory->destroy(rsmooth_sq);
+ memory->destroy(offset);
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+ double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj;
+ double term1,term2,term3,term4,term5;
+ double rcu,rqu,sme,smf,ebuck6d;
+ double prefactor,erfcc,erfcd,t,arg;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double *q = atom->q;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ double *special_lj = force->special_lj;
+ double *special_coul = force->special_coul;
+ int newton_pair = force->newton_pair;
+ double qqrd2e = force->qqrd2e;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over neighbors of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ qtmp = q[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_lj = special_lj[sbmask(j)];
+ factor_coul = special_coul[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r2inv = 1.0/rsq;
+ r = sqrt(rsq);
+
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ r14inv = r6inv*r6inv*r2inv;
+ rexp = exp(-r*buck6d2[itype][jtype]);
+ term1 = buck6d3[itype][jtype]*r6inv;
+ term2 = buck6d4[itype][jtype]*r14inv;
+ term3 = term2*term2;
+ term4 = 1.0/(1.0 + term2);
+ term5 = 1.0/(1.0 + 2.0*term2 + term3);
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+ ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+
+ // smoothing term
+ if (rsq > rsmooth_sq[itype][jtype]) {
+ rcu = r*rsq;
+ rqu = rsq*rsq;
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+ // forcebuck6d is -dE/dr*r
+ forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
+ ebuck6d *= sme;
+ }
+ } else forcebuck6d = 0.0;
+
+ if (rsq < cut_coulsq) {
+ prefactor = qqrd2e*qtmp*q[j]/r;
+
+ //below: parametrization for erfcc = erf(alpha_ij[itype][jtype]*r);
+ arg = alpha_ij[itype][jtype]*r;
+ erfcd = MathSpecial::expmsq(arg);
+ erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd);
+
+ forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) +
+ r*f_shift_ij[itype][jtype]) * r;
+
+ if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
+ } else forcecoul = 0.0;
+
+ fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ if (rsq < cut_ljsq[itype][jtype]) {
+ evdwl = ebuck6d - offset[itype][jtype];
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+
+ if (rsq < cut_coulsq) {
+ ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] -
+ rsq*f_shift_ij[itype][jtype]);
+ if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
+ } else ecoul = 0.0;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fpair,delx,dely,delz);
+ }
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+ memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij");
+ memory->create(f_shift_ij,n+1,n+1,"pair:f_shift_ij");
+ memory->create(e_shift_ij,n+1,n+1,"pair:e_shift_ij");
+ memory->create(buck6d1,n+1,n+1,"pair:buck6d1");
+ memory->create(buck6d2,n+1,n+1,"pair:buck6d2");
+ memory->create(buck6d3,n+1,n+1,"pair:buck6d3");
+ memory->create(buck6d4,n+1,n+1,"pair:buck6d4");
+ memory->create(c0,n+1,n+1,"pair:c0");
+ memory->create(c1,n+1,n+1,"pair:c1");
+ memory->create(c2,n+1,n+1,"pair:c2");
+ memory->create(c3,n+1,n+1,"pair:c3");
+ memory->create(c4,n+1,n+1,"pair:c4");
+ memory->create(c5,n+1,n+1,"pair:c5");
+ memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq");
+ memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::settings(int narg, char **arg)
+{
+ if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+
+ vdwl_smooth = force->numeric(FLERR,arg[0]);
+
+ cut_lj_global = force->numeric(FLERR,arg[1]);
+ if (narg == 2) cut_coul = cut_lj_global;
+ else cut_coul = force->numeric(FLERR,arg[2]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i+1; j <= atom->ntypes; j++)
+ if (setflag[i][j])
+ cut_lj[i][j] = cut_lj_global;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::coeff(int narg, char **arg)
+{
+ if (narg < 7 || narg > 8)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ double buck6d1_one = force->numeric(FLERR,arg[2]);
+ double buck6d2_one = force->numeric(FLERR,arg[3]);
+ double buck6d3_one = force->numeric(FLERR,arg[4]);
+ double buck6d4_one = force->numeric(FLERR,arg[5]);
+ double alpha_one = force->numeric(FLERR,arg[6]);
+
+ double cut_lj_one = cut_lj_global;
+ if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ buck6d1[i][j] = buck6d1_one;
+ buck6d2[i][j] = buck6d2_one;
+ buck6d3[i][j] = buck6d3_one;
+ buck6d4[i][j] = buck6d4_one;
+ alpha_ij[i][j] = alpha_one;
+ cut_lj[i][j] = cut_lj_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::init_style()
+{
+ if (!atom->q_flag)
+ error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q");
+
+ neighbor->request(this,instance_me);
+
+ cut_coulsq = cut_coul * cut_coul;
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussDSF::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ double cut = MAX(cut_lj[i][j],cut_coul);
+ cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+ //calculation of smoothing coefficients c0-c5
+ c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0;
+ rsmooth_sq[i][j] = cut_ljsq[i][j];
+ if (vdwl_smooth < 1.0) {
+ double rsm = vdwl_smooth * cut_lj[i][j];
+ double rsm_sq = rsm * rsm;
+ double denom = pow((cut_lj[i][j]-rsm),5.0);
+ c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]-
+ 5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom;
+ c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom;
+ c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom;
+ c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom;
+ c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom;
+ c5[i][j] = -6.0/denom;
+ rsmooth_sq[i][j] = rsm_sq;
+ }
+
+ // if offset_flag, shift is only invoked if there is not already smoothing
+ if (offset_flag && vdwl_smooth >= 1.0) {
+ double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0);
+ double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0)));
+ double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]);
+ offset[i][j] = buck6d1[i][j]*rexp - term1*term4;
+ } else offset[i][j] = 0.0;
+
+ double erfcd_c = exp(-alpha_ij[i][j]*alpha_ij[i][j]*cut_coul*cut_coul);
+ double erfcc_c = erf(alpha_ij[i][j]*cut_coul);
+ f_shift_ij[i][j] = -erfcc_c/cut_coulsq + 2.0/MY_PIS*alpha_ij[i][j]*erfcd_c/cut_coul;
+ e_shift_ij[i][j] = erfcc_c/cut_coul - f_shift_ij[i][j]*cut_coul;
+
+ cut_ljsq[j][i] = cut_ljsq[i][j];
+ alpha_ij[j][i] = alpha_ij[i][j];
+ f_shift_ij[j][i] = f_shift_ij[i][j];
+ e_shift_ij[j][i] = e_shift_ij[i][j];
+ buck6d1[j][i] = buck6d1[i][j];
+ buck6d2[j][i] = buck6d2[i][j];
+ buck6d3[j][i] = buck6d3[i][j];
+ buck6d4[j][i] = buck6d4[i][j];
+ c0[j][i] = c0[i][j];
+ c1[j][i] = c1[i][j];
+ c2[j][i] = c2[i][j];
+ c3[j][i] = c3[i][j];
+ c4[j][i] = c4[i][j];
+ c5[j][i] = c5[i][j];
+ rsmooth_sq[j][i] = rsmooth_sq[i][j];
+ offset[j][i] = offset[i][j];
+
+ return cut;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&buck6d1[i][j],sizeof(double),1,fp);
+ fwrite(&buck6d2[i][j],sizeof(double),1,fp);
+ fwrite(&buck6d3[i][j],sizeof(double),1,fp);
+ fwrite(&buck6d4[i][j],sizeof(double),1,fp);
+ fwrite(&alpha_ij[i][j],sizeof(double),1,fp);
+ fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&buck6d1[i][j],sizeof(double),1,fp);
+ fread(&buck6d2[i][j],sizeof(double),1,fp);
+ fread(&buck6d3[i][j],sizeof(double),1,fp);
+ fread(&buck6d4[i][j],sizeof(double),1,fp);
+ fread(&alpha_ij[i][j],sizeof(double),1,fp);
+ fread(&cut_lj[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_restart_settings(FILE *fp)
+{
+ fwrite(&vdwl_smooth,sizeof(double),1,fp);
+ fwrite(&cut_lj_global,sizeof(double),1,fp);
+ fwrite(&cut_coul,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&vdwl_smooth,sizeof(double),1,fp);
+ fread(&cut_lj_global,sizeof(double),1,fp);
+ fread(&cut_coul,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d %g %g %g %g %g\n",i,
+ buck6d1[i][i],buck6d2[i][i],buck6d3[i][i],
+ buck6d4[i][i],alpha_ij[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussDSF::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j,
+ buck6d1[i][j],buck6d2[i][j],buck6d3[i][j],
+ buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]);
+}
+/* ---------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double rsq,
+ double factor_coul, double factor_lj,
+ double &fforce)
+{
+ double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5;
+ double rcu,rqu,sme,smf;
+ double erfcc,erfcd,prefactor,arg;
+ double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d;
+
+ r2inv = 1.0/rsq;
+ r = sqrt(rsq);
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ r14inv = r6inv*r6inv*r2inv;
+ rexp = exp(-r*buck6d2[itype][jtype]);
+ term1 = buck6d3[itype][jtype]*r6inv;
+ term2 = buck6d4[itype][jtype]*r14inv;
+ term3 = term2*term2;
+ term4 = 1.0/(1.0 + term2);
+ term5 = 1.0/(1.0 + 2.0*term2 + term3);
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+ ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+ // smoothing term
+ if (rsq > rsmooth_sq[itype][jtype]) {
+ rcu = r*rsq;
+ rqu = rsq*rsq;
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+ // forcebuck6d is -dE/dr*r
+ forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
+ ebuck6d *= sme;
+ }
+ } else forcebuck6d = 0.0;
+
+ if (rsq < cut_coulsq) {
+ prefactor = factor_coul * force->qqrd2e * atom->q[i] * atom->q[j] / r;
+ arg = alpha_ij[itype][jtype]*r;
+ erfcd = MathSpecial::expmsq(arg);
+ erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd);
+ forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) +
+ r*f_shift_ij[itype][jtype]) * r;
+ } else forcecoul = 0.0;
+
+ fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+
+ double eng = 0.0;
+ if (rsq < cut_ljsq[itype][jtype]) {
+ phibuck6d = ebuck6d - offset[itype][jtype];
+ eng += factor_lj*phibuck6d;
+ }
+
+ if (rsq < cut_coulsq) {
+ phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] -
+ rsq*f_shift_ij[itype][jtype]);
+ eng += phicoul;
+ }
+
+ return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairBuck6dCoulGaussDSF::extract(const char *str, int &dim)
+{
+ dim = 2;
+ if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq;
+ if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1;
+ if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2;
+ if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3;
+ if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4;
+ if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq;
+ if (strcmp(str,"c0") == 0) return (void *) c0;
+ if (strcmp(str,"c1") == 0) return (void *) c1;
+ if (strcmp(str,"c2") == 0) return (void *) c2;
+ if (strcmp(str,"c3") == 0) return (void *) c3;
+ if (strcmp(str,"c4") == 0) return (void *) c4;
+ if (strcmp(str,"c5") == 0) return (void *) c5;
+ if (strcmp(str,"offset") == 0) return (void *) offset;
+
+ if (strcmp(str,"cut_coul") == 0) {
+ dim = 0;
+ return (void *) &cut_coul;
+ }
+ return NULL;
+}
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h
new file mode 100644
index 0000000000000000000000000000000000000000..65acc400de0c3e09d8b47dd1d21f83d9b7fbd242
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h
@@ -0,0 +1,79 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF)
+
+#else
+
+#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H
+#define LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairBuck6dCoulGaussDSF : public Pair {
+ public:
+ PairBuck6dCoulGaussDSF(class LAMMPS *);
+ virtual ~PairBuck6dCoulGaussDSF();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ virtual void init_style();
+ virtual double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+ double single(int, int, int, int, double, double, double, double &);
+ void *extract(const char *, int &);
+
+ protected:
+ double cut_lj_global;
+ double **cut_lj,**cut_ljsq;
+ double **alpha_ij;
+ double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset;
+ double **f_shift_ij,**e_shift_ij;
+ double cut_coul,cut_coulsq;
+ double vdwl_smooth;
+ double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq;
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair style lj/cut/coul/dsf requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+*/
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..46ef91f0b1dea4f299d42ff503975f0b185ef7e2
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp
@@ -0,0 +1,646 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Hendrik Heenen (Technical University of Munich)
+ and Rochus Schmid (Ruhr-Universitaet Bochum)
+ References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013)
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_buck6d_coul_gauss_long.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "kspace.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "math_const.h"
+#include "error.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define EWALD_F 1.12837917
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussLong::PairBuck6dCoulGaussLong(LAMMPS *lmp) : Pair(lmp)
+{
+ ewaldflag = pppmflag = 1;
+ single_enable = 1;
+ writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairBuck6dCoulGaussLong::~PairBuck6dCoulGaussLong()
+{
+ if (!copymode) {
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(cut_lj);
+ memory->destroy(cut_ljsq);
+ memory->destroy(alpha_ij);
+ memory->destroy(buck6d1);
+ memory->destroy(buck6d2);
+ memory->destroy(buck6d3);
+ memory->destroy(buck6d4);
+ memory->destroy(c0);
+ memory->destroy(c1);
+ memory->destroy(c2);
+ memory->destroy(c3);
+ memory->destroy(c4);
+ memory->destroy(c5);
+ memory->destroy(rsmooth_sq);
+ memory->destroy(offset);
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+ double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj;
+ double grij,expm2,erf;
+ double term1,term2,term3,term4,term5;
+ double rcu,rqu,sme,smf,ebuck6d,ealpha;
+ double prefactor,erfa,expa,t,arg,falpha;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double *q = atom->q;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ double *special_lj = force->special_lj;
+ double *special_coul = force->special_coul;
+ int newton_pair = force->newton_pair;
+ double qqrd2e = force->qqrd2e;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over neighbors of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ qtmp = q[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_lj = special_lj[sbmask(j)];
+ factor_coul = special_coul[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r2inv = 1.0/rsq;
+ r = sqrt(rsq);
+
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ r14inv = r6inv*r6inv*r2inv;
+ rexp = exp(-r*buck6d2[itype][jtype]);
+ term1 = buck6d3[itype][jtype]*r6inv;
+ term2 = buck6d4[itype][jtype]*r14inv;
+ term3 = term2*term2;
+ term4 = 1.0/(1.0 + term2);
+ term5 = 1.0/(1.0 + 2.0*term2 + term3);
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+ ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+
+ // smoothing term
+ if (rsq > rsmooth_sq[itype][jtype]) {
+ rcu = r*rsq;
+ rqu = rsq*rsq;
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+ // forcebuck6d is -dE/dr*r
+ forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r;
+ ebuck6d *= sme;
+ }
+ } else forcebuck6d = 0.0;
+
+ if (rsq < cut_coulsq) {
+ // long range - real space
+ grij = g_ewald * r;
+ expm2 = MathSpecial::expmsq(grij);
+ erf = 1 - (MathSpecial::my_erfcx(grij) * expm2);
+
+ // gaussian for 1/r alpha_ij contribution
+ arg = alpha_ij[itype][jtype]*r;
+ expa = MathSpecial::expmsq(arg);
+ erfa = 1 - (MathSpecial::my_erfcx(arg) * expa);
+
+ prefactor = qqrd2e*qtmp*q[j]/r;
+ falpha = erfa - EWALD_F*arg*expa;
+ forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2);
+ if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha;
+
+ // (q*q/r) * (gauss(alpha_ij) - gauss(alpha_long)
+ ealpha = prefactor * (erfa-erf);
+ // smoothing term - NOTE: ingnored in special_bonds correction
+ // since likely rsmooth_sq_c >> d(special)
+ if (rsq > rsmooth_sq_c) {
+ rcu = r*rsq;
+ rqu = rsq*rsq;
+ sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c;
+ smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c;
+ forcecoul = forcecoul*sme - ealpha*smf*r;
+ ealpha *= sme;
+ }
+ } else forcecoul = 0.0;
+
+
+ fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+ }
+
+ if (eflag) {
+ if (rsq < cut_ljsq[itype][jtype]) {
+ evdwl = ebuck6d - offset[itype][jtype];
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+
+ if (rsq < cut_coulsq) {
+ ecoul = ealpha;
+ if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*erfa;
+ } else ecoul = 0.0;
+ }
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fpair,delx,dely,delz);
+ }
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+ memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij");
+ memory->create(buck6d1,n+1,n+1,"pair:buck6d1");
+ memory->create(buck6d2,n+1,n+1,"pair:buck6d2");
+ memory->create(buck6d3,n+1,n+1,"pair:buck6d3");
+ memory->create(buck6d4,n+1,n+1,"pair:buck6d4");
+ memory->create(c0,n+1,n+1,"pair:c0");
+ memory->create(c1,n+1,n+1,"pair:c1");
+ memory->create(c2,n+1,n+1,"pair:c2");
+ memory->create(c3,n+1,n+1,"pair:c3");
+ memory->create(c4,n+1,n+1,"pair:c4");
+ memory->create(c5,n+1,n+1,"pair:c5");
+ memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq");
+ memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::settings(int narg, char **arg)
+{
+ if (narg < 3 || narg > 4) error->all(FLERR,"Illegal pair_style command");
+
+ vdwl_smooth = force->numeric(FLERR,arg[0]);
+ coul_smooth = force->numeric(FLERR,arg[1]);
+
+ cut_lj_global = force->numeric(FLERR,arg[2]);
+ if (narg == 3) cut_coul = cut_lj_global;
+ else cut_coul = force->numeric(FLERR,arg[3]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i+1; j <= atom->ntypes; j++)
+ if (setflag[i][j])
+ cut_lj[i][j] = cut_lj_global;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::coeff(int narg, char **arg)
+{
+ if (narg < 7 || narg > 8)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+ double buck6d1_one = force->numeric(FLERR,arg[2]);
+ double buck6d2_one = force->numeric(FLERR,arg[3]);
+ double buck6d3_one = force->numeric(FLERR,arg[4]);
+ double buck6d4_one = force->numeric(FLERR,arg[5]);
+ double alpha_one = force->numeric(FLERR,arg[6]);
+
+ double cut_lj_one = cut_lj_global;
+ if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ buck6d1[i][j] = buck6d1_one;
+ buck6d2[i][j] = buck6d2_one;
+ buck6d3[i][j] = buck6d3_one;
+ buck6d4[i][j] = buck6d4_one;
+ alpha_ij[i][j] = alpha_one;
+ cut_lj[i][j] = cut_lj_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::init_style()
+{
+ if (!atom->q_flag)
+ error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q");
+
+ // insure use of KSpace long-range solver, set g_ewald
+
+ if (force->kspace == NULL)
+ error->all(FLERR,"Pair style requires a KSpace style");
+ g_ewald = force->kspace->g_ewald;
+
+ neighbor->request(this,instance_me);
+
+ cut_coulsq = cut_coul * cut_coul;
+
+ //calculation of smoothing coefficients c0_c-c5_c for coulomb smoothing
+ c0_c = c1_c = c2_c = c3_c = c4_c = c5_c = 0.0;
+ rsmooth_sq_c = cut_coulsq;
+ if (coul_smooth < 1.0) {
+ double rsm = coul_smooth * cut_coul;
+ double rsm_sq = rsm * rsm;
+ double denom = pow((cut_coul-rsm),5.0);
+ c0_c = cut_coul*cut_coulsq*(cut_coulsq-
+ 5.0*cut_coul*rsm+10.0*rsm_sq)/denom;
+ c1_c = -30.0*(cut_coulsq*rsm_sq)/denom;
+ c2_c = 30.0*(cut_coulsq*rsm + cut_coul*rsm_sq)/denom;
+ c3_c = -10.0*(cut_coulsq + 4.0*cut_coul*rsm + rsm_sq)/denom;
+ c4_c = 15.0*(cut_coul+rsm)/denom;
+ c5_c = -6.0/denom;
+ rsmooth_sq_c = rsm_sq;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussLong::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ double cut = MAX(cut_lj[i][j],cut_coul);
+ cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+
+ //calculation of smoothing coefficients c0-c5
+ c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0;
+ rsmooth_sq[i][j] = cut_ljsq[i][j];
+ if (vdwl_smooth < 1.0) {
+ double rsm = vdwl_smooth * cut_lj[i][j];
+ double rsm_sq = rsm * rsm;
+ double denom = pow((cut_lj[i][j]-rsm),5.0);
+ c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]-
+ 5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom;
+ c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom;
+ c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom;
+ c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom;
+ c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom;
+ c5[i][j] = -6.0/denom;
+ rsmooth_sq[i][j] = rsm_sq;
+ }
+
+ // if offset_flag, shift is only invoked if there is not already smoothing
+ if (offset_flag && vdwl_smooth >= 1.0) {
+ double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0);
+ double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0)));
+ double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]);
+ offset[i][j] = buck6d1[i][j]*rexp - term1*term4;
+ } else offset[i][j] = 0.0;
+
+ cut_ljsq[j][i] = cut_ljsq[i][j];
+ alpha_ij[j][i] = alpha_ij[i][j];
+ buck6d1[j][i] = buck6d1[i][j];
+ buck6d2[j][i] = buck6d2[i][j];
+ buck6d3[j][i] = buck6d3[i][j];
+ buck6d4[j][i] = buck6d4[i][j];
+ c0[j][i] = c0[i][j];
+ c1[j][i] = c1[i][j];
+ c2[j][i] = c2[i][j];
+ c3[j][i] = c3[i][j];
+ c4[j][i] = c4[i][j];
+ c5[j][i] = c5[i][j];
+ rsmooth_sq[j][i] = rsmooth_sq[i][j];
+ offset[j][i] = offset[i][j];
+
+ return cut;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&buck6d1[i][j],sizeof(double),1,fp);
+ fwrite(&buck6d2[i][j],sizeof(double),1,fp);
+ fwrite(&buck6d3[i][j],sizeof(double),1,fp);
+ fwrite(&buck6d4[i][j],sizeof(double),1,fp);
+ fwrite(&alpha_ij[i][j],sizeof(double),1,fp);
+ fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&buck6d1[i][j],sizeof(double),1,fp);
+ fread(&buck6d2[i][j],sizeof(double),1,fp);
+ fread(&buck6d3[i][j],sizeof(double),1,fp);
+ fread(&buck6d4[i][j],sizeof(double),1,fp);
+ fread(&alpha_ij[i][j],sizeof(double),1,fp);
+ fread(&cut_lj[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_restart_settings(FILE *fp)
+{
+ fwrite(&vdwl_smooth,sizeof(double),1,fp);
+ fwrite(&coul_smooth,sizeof(double),1,fp);
+ fwrite(&cut_lj_global,sizeof(double),1,fp);
+ fwrite(&cut_coul,sizeof(double),1,fp);
+ fwrite(&offset_flag,sizeof(int),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+ fwrite(&tail_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&vdwl_smooth,sizeof(double),1,fp);
+ fread(&coul_smooth,sizeof(double),1,fp);
+ fread(&cut_lj_global,sizeof(double),1,fp);
+ fread(&cut_coul,sizeof(double),1,fp);
+ fread(&offset_flag,sizeof(int),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ fread(&tail_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&coul_smooth,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+ MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_data(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ fprintf(fp,"%d %g %g %g %g %g\n",i,
+ buck6d1[i][i],buck6d2[i][i],buck6d3[i][i],
+ buck6d4[i][i],alpha_ij[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairBuck6dCoulGaussLong::write_data_all(FILE *fp)
+{
+ for (int i = 1; i <= atom->ntypes; i++)
+ for (int j = i; j <= atom->ntypes; j++)
+ fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j,
+ buck6d1[i][j],buck6d2[i][j],buck6d3[i][j],
+ buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]);
+}
+/* ---------------------------------------------------------------------- */
+
+double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, double rsq,
+ double factor_coul, double factor_lj,
+ double &fforce)
+{
+ double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5;
+ double rcu,rqu,sme,smf;
+ double erfa,expa,prefactor,arg,falpha,ealpha;
+ double grij,expm2,erf;
+ double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d;
+
+ r2inv = 1.0/rsq;
+ r = sqrt(rsq);
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ r14inv = r6inv*r6inv*r2inv;
+ rexp = exp(-r*buck6d2[itype][jtype]);
+ term1 = buck6d3[itype][jtype]*r6inv;
+ term2 = buck6d4[itype][jtype]*r14inv;
+ term3 = term2*term2;
+ term4 = 1.0/(1.0 + term2);
+ term5 = 1.0/(1.0 + 2.0*term2 + term3);
+ forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp;
+ forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2);
+ ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4;
+ // smoothing term
+ if (rsq > rsmooth_sq[itype][jtype]) {
+ rcu = r*rsq;
+ rqu = rsq*rsq;
+ sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu +
+ c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype];
+ smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu +
+ 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype];
+ // forcebuck6d is -dE/dr*r
+ forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r
+ ebuck6d *= sme;
+ }
+ } else forcebuck6d = 0.0;
+
+ if (rsq < cut_coulsq) {
+ // long range - real space
+ grij = g_ewald * r;
+ expm2 = MathSpecial::expmsq(grij);
+ erf = 1 - (MathSpecial::my_erfcx(grij) * expm2);
+
+ // gaussian for 1/r alpha_ij contribution
+ arg = alpha_ij[itype][jtype]*r;
+ expa = MathSpecial::expmsq(arg);
+ erfa = 1 - (MathSpecial::my_erfcx(arg) * expa);
+
+ prefactor = force->qqrd2e * atom->q[i] * atom->q[j] / r;
+ falpha = erfa - EWALD_F*arg*expa;
+ forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2);
+ if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha;
+
+ ealpha = prefactor * (erfa-erf);
+ // smoothing term
+ if (rsq > rsmooth_sq_c) {
+ rcu = r*rsq;
+ rqu = rsq*rsq;
+ sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c;
+ smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c;
+ forcecoul = forcecoul*sme - ealpha*smf*r;
+ ealpha *= sme;
+ }
+ } else forcecoul = 0.0;
+
+ fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv;
+
+ double eng = 0.0;
+ if (rsq < cut_ljsq[itype][jtype]) {
+ phibuck6d = ebuck6d - offset[itype][jtype];
+ eng += factor_lj*phibuck6d;
+ }
+
+ if (rsq < cut_coulsq) {
+ phicoul = ealpha;
+ if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor*erfa;
+ eng += phicoul;
+ }
+
+ return eng;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairBuck6dCoulGaussLong::extract(const char *str, int &dim)
+{
+ dim = 2;
+ if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq;
+ if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1;
+ if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2;
+ if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3;
+ if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4;
+ if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq;
+ if (strcmp(str,"c0") == 0) return (void *) c0;
+ if (strcmp(str,"c1") == 0) return (void *) c1;
+ if (strcmp(str,"c2") == 0) return (void *) c2;
+ if (strcmp(str,"c3") == 0) return (void *) c3;
+ if (strcmp(str,"c4") == 0) return (void *) c4;
+ if (strcmp(str,"c5") == 0) return (void *) c5;
+ if (strcmp(str,"offset") == 0) return (void *) offset;
+
+ if (strcmp(str,"cut_coul") == 0) {
+ dim = 0;
+ return (void *) &cut_coul;
+ }
+ return NULL;
+}
diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h
new file mode 100644
index 0000000000000000000000000000000000000000..0cfd45b69b01a5543e6cd48151de8b9c35f735a4
--- /dev/null
+++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h
@@ -0,0 +1,80 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(buck6d/coul/gauss/long,PairBuck6dCoulGaussLong)
+
+#else
+
+#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H
+#define LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairBuck6dCoulGaussLong : public Pair {
+ public:
+ PairBuck6dCoulGaussLong(class LAMMPS *);
+ virtual ~PairBuck6dCoulGaussLong();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ virtual void init_style();
+ virtual double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+ void write_data(FILE *);
+ void write_data_all(FILE *);
+ double single(int, int, int, int, double, double, double, double &);
+ void *extract(const char *, int &);
+
+ protected:
+ double cut_lj_global;
+ double **cut_lj,**cut_ljsq;
+ double **alpha_ij;
+ double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset;
+ double cut_coul, cut_coulsq;
+ double vdwl_smooth, coul_smooth;
+ double c0_c,c1_c,c2_c,c3_c,c4_c,c5_c,rsmooth_sq_c;
+ double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq;
+ double g_ewald;
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair style lj/cut/coul/dsf requires atom attribute q
+
+The atom style defined does not have these attributes.
+
+*/